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2015
ANNUAL
REPORT
SUPPLEMENTAL
INFORMATION
INDEX
59th Conference on Chemical Research Program ................................................................................................. 1
Welch Conference on Chemical Research 1957-2015 .......................................................................................... 3
Welch Award Recipients 1972-2015 .................................................................................................................... 5
Hackerman Award Recipients 2002-2015 ............................................................................................................ 6
Principal Investigators Listed Alphabetically ....................................................................................................... 7
Abstracts of Current Investigations..................................................................................................................... 12
Publications Reported During 2014-2015 ........................................................................................................ 128
THE ROBERT A. WELCH FOUNDATION
59TH CONFERENCE ON CHEMICAL RESEARCH
“NEXT GENERATION MEDICINE”
Monday, October 26, 2015
8:30
8:35
WILHELMINA E. ROBERTSON, Chairman of the Board of Directors
JOSEPH L. GOLDSTEIN, UT Southwestern Medical Center, Program Chairman
SESSION I
8:40
DAVID BOTSTEIN, Calico Life Sciences, Session Leader
8:45
ERIC S. LANDER, Broad Institute / Massachusetts Institute of Technology
“Understanding the Human Genome”
9:15
Key question from Session Leader
9:20
JENNIFER DOUDNA, University of California, Berkeley
“CRISPR/Cas System”
9:50
9:55
GERALD M. RUBIN, Howard Hughes Medical Institute / Janelia Research Campus
“A Molecular Geneticist’s Approach to Understanding the Fly Brain”
10:25
10:30
Break
10:45
KARL DEISSEROTH, Stanford University
“Optogenetics”
11:15
11:20
ERIC N. OLSON, UT Southwestern Medical Center
Mining the Muscle Microproteome”
11:50
11:55
LUNCH
SESSION II
1:15
HUDA Y. ZOGHBI, Baylor College of Medicine, Session Leader
1:20
STEVEN L. MCKNIGHT, UT Southwester Medical Centern
“Discovery of a Neuroprotective Chemical”
1:50
1:55
RUDOLF JAENISCH, Massachusetts Institute of Technology
“iPS Cell Technology, Gene Editing and Disease Research”
2:25
2:30
Break
2:45
ZHIJIAN (JAMES) CHEN, UT Southwestern Medical Center
“Immune and Autoimmune Responses to Cytosolic DNA”
3:15
3:20
Adjourn
1
Tuesday, October 27, 2015
SESSION III
8:30
MICHAEL S. BROWN, UT Southwestern Medical Center, Session Leader
8:35
HARRY C. DIETZ, Johns Hopkins University
“Pathogenesis and Treatment of Fibrotic Conditions”
9:05
9:10
HELEN HOBBS, UT Southwestern Medical Center
“Genetics of Fatty Liver Disease: Ancient Mutations for a Common Disease”
9:40
9:45
RICHARD LIFTON, Yale University
“Biochemical Mechanisms Causing Hypertension”
10:15
10:20
Break
10:35
VAMSI K. MOOTHA, Massachusetts General Hospital / HHMI
“Mitochondrial Parts, Pathways and Pathogenesis”
11:05
2015 Welch Awardee Lecture
11:10
STEPHEN C. HARRISON, Harvard Medical School
“Antibody Affinity Maturation and Virus Escape: Structural Biology of an Evolutionary ‘Arms Race’”
11:50
LUNCH
SESSION IV
1:15
TITIA DE LANGE, Rockefeller University, Session Leader
1:20
WILLIAM G. KAELIN, Dana-Farber Cancer Center
“Oxygen Sensing and Cancer”
1:50
1:55
KEVAN M. SHOKAT, University of California, San Francisco / HHMI
“Chemical Strategies for Drugging K-Ras: Covalent Modifiers and Neo-Substrates”
2:25
2:30
Break
2:45
CHARLES L. SAWYERS, Memorial Sloan Kettering Cancer Center
“Hormone Therapy for Prostate Cancer”
3:15
3:20
TASUKU HONJO, Kyoto University
“Cancer Immunotherapy by PD-1 Blockade”
3:50
3:55
Adjourn
2
THE ROBERT A. WELCH FOUNDATION
CONFERENCES ON CHEMICAL RESEARCH
1957 – 2015
YEAR
PRESIDING CHAIR
CONF. NO.
CONFERENCE TITLE
1957
P. J. W. Debye
1
The Structure of the Nucleus
1958
P. J. W. Debye
2
Atomic Structure
1959
Henry Eyring
3
Molecular Structure
1960
Roger Adams
4
Molecular Structure and Organic Reactions
1961
C. Glen King
5
Molecular Structure and Biochemical Reactions
1962
Glenn T. Seaborg
6
Topics in Modern Inorganic Chemistry
1963
Henry Eyring
7
Modern Developments in Analytical Chemistry
1964
Wendell M. Stanley
8
Selected Topics in Modern Biochemistry
1965
Arthur C. Cope
9
Organometallic Compounds
1966
P. J. W. Debye
10
Polymers
1967
Henry Eyring
11
Radiation and the Structure of Matter
1968
Roger Adams
12
Organic Synthesis
1969
Glenn T. Seaborg
13
The Transuranium Elements – The Mendeleev Centennial
1970
W. O. Baker
14
Solid State Chemistry
1971
E. J. Corey
15
Bio-Organic Chemistry and Mechanisms
1972
Henry Eyring
16
Theoretical Chemistry
1973
C. S. Marvel
17
Organic-Inorganic Reagents in Synthetic Chemistry
1974
George W. Beadle
18
Immunochemistry
1975
W. O. Baker
19
Photon Chemistry
1976
Glenn T. Seaborg
20
American Chemistry – Bicentennial
1977
Glenn T. Seaborg
21
Cosmochemistry
1978
Henry Eyring
22
Chemistry of Future Energy Resources
1979
W. O. Baker
23
Modern Structural Methods
1980
Henry Eyring
24
The Synthesis, Structure and Function of Biochemical Molecules
1981
W. O. Milligan
25
Heterogeneous Catalysis
1982
C. S. Marvel
26
Synthetic Polymers
1983
E. J. Corey
27
Stereospecificity in Chemistry and Biochemistry
1984
William N. Lipscomb, Jr.
28
Chemistry in Texas: The 30th Year of The Welch Foundation
1985
Paul Berg
29
Genetic Chemistry: The Molecular Basis of Heredity
1986
Norman Hackerman
30
Advances in Electrochemistry
3
YEAR
PRESIDING CHAIR
CONF. NO.
CONFERENCE TITLE
1987
Emil T. Kaiser
31
Design of Enzymes and Enzyme Models
1988
W. O. Baker
32
Valency
1989
Joseph Goldstein
33
Membrane Proteins: Targeting and Transduction
1990
Glenn T. Seaborg
34
Fifty Years with Transuranium Elements
1991
E. J. Corey
35
Chemistry at the Frontiers of Medicine
1992
36
Regulation of Proteins by Ligands
1993
Peter B. Dervan
37
40 Years of the DNA Double Helix
1994
Yuan T. Lee
38
Chemical Dynamics of Transient Species
1995
W. O. Baker
Robert A. Laudise
39
Nanophase Chemistry
1996
Norman Hackerman
Richard E. Smalley
40
Chemistry on the Nanometer Scale
1997
Glenn T. Seaborg
Darleane C. Hoffman
41
The Transactinide Elements
1998
Joseph L. Goldstein
42
The New Biochemistry: Macromolecular Machines
1999
E. J. Corey
43
Synthetic and Biological Chemistry
2000
44
Macromolecular Structures and Function
2001
Peter B. Dervan
45
Chemistry for the 21st Century
2002
Yuan T. Lee
46
Advances in Quantum Chemistry
2003
Norman Hackerman
47
Chemistry in Texas: Fifty Years of The Welch Foundation
2004
Marye Anne Fox
48
Chemistry of Self-Organized and Hybrid Materials
2005
Norman Hackerman
Allan J. Bard
49
Charge Transfer at Electrodes and Biological Interfaces
2006
Joseph L. Goldstein
50
Exploring the complexity of Signaling Pathways
2007
Ahmed H. Zewail
51
Physical Biology – From Atoms to Cells
2008
52
Biological Macromolecules: From Structure to Function
2009
Peter B. Dervan
53
Advances in Synthetic Chemistry
2010
Yuan T. Lee
54
Green Chemistry and Sustainable Energy
2011
Peter G. Schultz
55
From Molecules to Medicine
2012
Richard R. Schrock
56
Advances in Transition Metal Catalyzed Reactions
2013
Roger D. Kornberg
57
Large Problems in Life Chemistry
2014
Marye Anne Fox
58
Chemical Education
2015
Joseph L. Goldstein
59
Next Generation Medicine
4
WELCH AWARD RECIPIENTS
1972 - 2015
1972
Karl Folkers
1997
Ahmed H. Zewail
1974
Albert Eschenmoser
1998
Pierre Chambon
1976
Neil Bartlett
1999
Richard N. Zare
1978
E. Bright Wilson
2000
1980
Karl Sune D. Bergstrom
Sir Alan R. Battersby
A. Ian Scott
1981
Paul D. Bartlett
2001
Roger D. Kornberg
1982
Frank H. Westheimer
2002
Harden M. McConnell
1983
Henry Taube
2003
Ronald Breslow
1984
Kenneth S. Pitzer
2004
Allen J. Bard
1985
Duilio Arigoni
2005
George M. Whitesides
1986
George C. Pimentel
2006
Daniel E. Koshland, Jr.
1987
Harry G. Drickamer
2007
Noel S. Hush
William H. Miller
1988
Richard B. Bernstein
2008
Alexander Rich
1989
Norman R. Davidson
2009
Harry B. Gray
1990
William von Eggers Doering
John D. Roberts
2010
JoAnne Stubbe
Christopher T. Walsh
1991
Edwin G. Krebs
Earl R. Stadtman
2011
John S. Waugh
1992
Richard E. Smalley
2012
David E. Evans
1993
Gilbert Stork
2013
Louis E. Brus
1994
F. Albert Cotton
Jack Halpern
2014
Robert G. Bergman
2015
Stephen C. Harrison
1995
Robert H. Abeles
Jeremy R. Knowles
1996
Koji Nakanishi
5
HACKERMAN AWARD RECIPIENTS
2002 - 2015
2002
Andrew R. Barron
2003
Xiaodong Wang
2004
Jianpeng Ma
2005
Zhijian J. Chen
2006
Paul S. Cremer
2007
Patrick G. Harran
2008
Francis T. F. Tsai
2009
Cecilia Clementi
2010
Kimberly A. Orth-Taussing
2011
Jason H. Hafner
2012
Oleg V. Ozerov
2013
Olafs Daugulis
2014
Benjamin P. Tu
2015
Stephan Link
6
PRINCIPAL INVESTIGATORS
2014 - 2015
Abanov
Artem G.
A-1678
Chiu
Wah
Q-1242
Addo-Mensha
Alfred K.
BS-1779
Chook
Yuh Min
I-1532
Ahn
Jung-Mo
AT-1595
Chuang
David T.
I-1286
Ally, Jr.
William R.
AX-1835
Clearfield
Abraham
A-0673
Alper
Hal S.
F-1753
Clementi
Cecilia
C-1570
Alto
Neal M.
I-1704
Cobb
Melanie H.
I-1243
Alù
Andrea
F-1802
Coffer
Jeffery L.
P-1212
An
Zhiqiang
AU-0042
Coltart
Don M.
E-1806
Anslyn
Eric V.
F-0046
Conrad
Nicholas K.
I-1732
Armstrong
Daniel W.
Y-0026
Contreras
Lydia M.
F-1756
Atassi
M. Zouhair
Q-0007
Corey
David R.
I-1244
Baker
Aaron B.
F-1836
Cowley
Alan H.
F-0003
Baldelli
Steven
E-1531
Cozzolino
Anthony
D-1838
Balkus, Jr.
Kenneth J.
AT-1153
Crooks
Richard M.
F-0032
Ball
Zachary
C-1680
Cuello
Luis G.
BI-1757
C-1839
Bankaitis
Vytas A.
BE-0017
Dai
Pengcheng
Bao
Jiming
E-1728
Dalby
Kevin N.
F-1390
Bard
Allen J.
F-0021
Danuser
Gaudenz
I-1840
Barondeau
David P.
A-1647
Darensbourg
Donald J.
A-0923
A-0924
Barrick
Jeffrey E.
F-1780
Darensbourg
Marcetta Y.
Barron
Andrew R.
C-0002
Daugulis
Olafs
E-0044
Bartel
Bonnie
C-1309
De Brabander
Jef K.
I-1422
Baughman
Ray H.
AT-0029
Deberardinis
Ralph J.
I-1733
Begley
Tadhg P.
A-0034
DeMartino
George N.
I-1500
Belkin
Mikahil A.
F-1705
Dias
H. V. Rasika
Y-1289
Benedek
Nicole A.
F-1803
Diehl
Michael R.
C-1625
Bennett
Matthew R.
C-1729
Dong
Guangbin
F-1781
Bergbreiter
David E.
A-0639
D'Orso
Ivan
I-1782
Bernal
Ricardo A.
AH-1649
Downer
Michael
F-1038
Bevan
John W.
A-0747
Du
Rui-Rui
C-1682
Billups
W. E.
C-0490
Dunbar
Kim R.
A-1449
Bittner
Eric R.
E-1337
Dunning
F. Barry
C-0734
Blount
Paul
I-1420
Echegoyen
Luis
AH-0033
Bluemel
Janet
A-1706
Elber
Ron
F-1783
Borden
Weston T.
B-0027
Ellington
Andrew D.
F-1654
Brodbelt
Jennifer S.
F-1155
Ellison
Christopher J.
F-1709
Bruick
Richard K.
I-1568
Estreicher
Stefan K.
D-1126
Burgess
Kevin
A-1121
Falck
J. Russell
I-0011
Burgess
Shawn C.
I-1804
Fan
Donglei L.
F-1734
Chapman
Walter G.
C-1241
Fast
Walter
F-1572
Chelikowsky
James R.
F-1837
Findlater
Michael
D-1807
Chen
Banglin
AX-1730
Finkelstein
Ilya J.
F-1808
Chen
Chuo
I-1596
Fitzpatrick
Paul F.
A-1245
A-1710
Chen
Zheng
AU-1731
Folden, III
Charles M.
Chen
Zhijian J.
I-1389
Foster
Matthew S.
C-1809
Chiang
Cheng-Ming
I-1805
Frantz
Doug E.
AX-1735
7
2014 - 2015
Futreal
Andrew
G-0040
Jiang
Jin
I-1603
Gabbaï
François P.
A-1423
Jiang
Ning
F-1785
Ganapathy
Vadivel
BI-0028
Jiang
Qui-Xing
I-1684
Ganesan
Venkat
F-1599
Jiang
Youxing
I-1578
Garrard
William T.
I-0823
Jianping
Jin
AU-1711
Gladysz
John A.
A-1656
Johnson
Kenneth A.
F-1604
Glasner
Margaret E.
A-1758
Johnston
Keith P.
F-1319
Gohil
Vishal M.
A-1810
Jones
Richard A.
F-0816
Golding
Ido
Q-1758
Kadish
Karl M.
E-0680
Goldsmith
Elizabeth J.
I-1128
Kaplan
Craig D.
A-1763
Goodenough
John B.
F-1066
Keatinge-Clay
Adrian T.
F-1712
F-1298
Gorenstein
David G.
AU-1296
Kerwin
Sean M.
Green
Kayla N.
P-1760
Kiang
Ching-Hwa
C-1632
Grigolini
Paolo
B-1577
Killian
Thomas C.
C-1844
Grishin
Nick V.
I-1505
Kim
Chongwoo A.
AQ-1813
Guloy
Arnold M.
E-1297
Kim
Tae-Kyung
I-1786
Gurha
Priyatansh
L-AU-0002
Klein
Douglas J.
BD-0894
Gustafsson
Jan-Åke
E-0004
Klein
William H.
G-0010
Hafner
Jason H.
C-1761
Kliewer
Steven
I-1558
Halas
Naomi J.
C-1220
Ko
Che Ming
A-1358
Halasyamani
P. Shiv
E-1457
Kohler
Jennifer J.
I-1686
Hall
Michael B.
A-0648
Kolomeisky
Anatoly B.
C-1559
Hardy
John C.
A-1397
Kono
Junichiro
C-1509
Harshey
Raskia M.
F-1811
Korgel
Brian A.
F-1464
Hart
P. John
AQ-1399
Kouri
Donald J.
E-0608
Hartgerink
Jeffrey D.
C-1557
Krische
Michael J.
F-0038
Hase
William L.
D-0005
Kürti
László
I-1764
A-0396
Heller
Adam
F-1131
Laane
Jaan
Henkelman
Graeme
F-1841
Lai
Keji
F-1814
Hibbs
Ryan E.
I-1812
Lambert
David L.
F-0634
Hiesinger
Peter R.
I-1657
Lambowitz
Alan M.
F-1607
Hilty
Christian B.
A-1658
Landes
Christy F.
C-1787
Hinck
Andrew P.
AQ-1842
Larionov
Oleg V.
AX-1788
Hoffman
David M.
E-1206
Lee
James C.
H-0013
Holliday
Bradley J.
F-1631
Lee
Seongmin
F-1741
Hsieh
Jenny
I-1660
Lee
T. Randall
E-1320
Hsu
Julia W.P.
AT-1843
Lei
Xiangyang
V-1815
Huang
Huey W.
C-0991
Li
Bing
I-1713
Hulet
Randall G.
C-1133
Li
Guigen
D-1361
Humphery
Simon B.
F-1738
Li
Pingwei
A-1816
Hwang
Gyeong S.
F-1535
Li
Wei
C-1845
Igumenova
Tatyana I.
A-1784
Li
Xiaoqin (Elaine)
F-1662
Iverson
Brent L.
F-1188
Lichti
Roger L.
D-1321
Jacobson
Allan J.
E-0024
Lindahl
Paul A.
A-1170
Jayaram
Makkuni
F-1274
Link
Stephan
C-1664
Jiang
Jean X.
AQ-1507
Liou
Jen
I-1789
8
2014 - 2015
Liu
Hung-wen
F-1511
Naugle
Donald G.
A-0514
Liu
Jun
AU-1714
Nevidomskyy
Andriy
C-1818
Liu
Qinghau
I-1608
Nicolaou
Kyriacos C.
C-1819
Liu
Wenshe
A-1715
Niu
Qian
F-1255
Liu
Xin
I-1790
Nordlander
Peter J.A.
C-1222
Liu
Yi
I-1560
Norgard
Michael V.
I-1852
Lockless
Steve W.
A-1742
North
Simon W.
A-1405
Lou
Jun
C-1716
Olson
Eric N.
I-0025
Lovely
Carl J.
Y-1362
Olson
John S.
C-0612
Lubchenko
Vassiliy
E-1765
Omary
Mohammad A.
B-1542
Lucchese
Robert R.
A-1020
Onuchic
José
C-1792
Lum
Lawrence
I-1665
Orth
Kim
I-1561
Lutkenhaus
Jodie L.
A-1766
Ozerov
Oleg V.
A-1717
Lyuksyutov
Igor
A-1688
Pannell
Keith H.
AH-0546
Ma
Jianpeng
Q-1512
Pasare
Chandrashekhar
I-1820
MacDonald
Allan H.
F-1473
Pasquali
Matteo
C-1668
MacDonnell
Frederick M.
Y-1301
Pettitt
B. Montgomery
H-0037
MacMillian
John B.
I-1689
Phillips
Margaret A.
I-1257
Makarov
Dmitrii E.
F-1514
Poirier
Lionel W.
D-1523
Mangelsdorf
David J.
I-1275
Potts
Patrick Ryan
I-1821
Manjavacas
Alejandro
L-C-0004
Prasad
B. V. Venkataram
Q-1279
Manthiram
Arumugam
F-1254
Prokai
Laszlo
BK-0031
Marcotte
Edward M.
F-1515
Pu
Han
C-1669
Marshall
Paul
B-1174
Quiocho
Florante A.
Q-0581
Marti-Arbona
Angel A.
C-1743
Radhakrishnan
Arun
I-1793
Martin
Caleb D.
AA-1846
Raizen
Mark G.
F-1258
Martin
Stephen F.
F-0652
Ranganathan
Raman
I-1366
Masters
Bettie Sue
AQ-0012
Rao
Hai
AQ-1747
Matouschek
Andreas
F-1817
Raushel
Frank M.
A-0840
Matsuda
Seiichi P.T.
C-1323
Ready
Joseph M.
I-1612
May
Jeremy A.
E-1744
Reichl
Linda E.
F-1051
Maynard
Jennifer A.
F-1767
Ren
Pengyu
F-1691
McBride
Kevin
G-1847
Richmond
Michael G.
B-1093
Miljaníc
Ognjen Š.
E-1768
Rimer
Jeffrey D.
E-1794
Milliron
Delia J.
F-1848
Rizo-Rey
Jose
I-1304
Mills
Nancy S.
W-0794
Robertus
Jon D.
F-1225
Mirzaei
Hamid
I-1849
Rogachev
Grigory
A-1853
Mittleman
Daniel
C-1850
Romo
Daniel
A-1280
Moore
David D.
Q-0022
Rose
Michael J.
F-1822
Morosan
Emilia
C-1791
Rosen
Michael K.
I-1544
Mullins
Charles B.
F-1436
Rosenbaum
Daniel M.
I-1770
Musser
Siegfried
BE-1541
Ross, Jr.
Joseph H.
A-1526
Nakar
Vihang
L-AU-0002
Russell
Rick
F-1563
Nam
Yunsun
I-1851
Sacchettini
James C.
A-0015
Natelson
Douglas
C-1636
Schmid
Sandra L.
I-1823
Natowitz
Joseph B.
A-0330
Scholtz
J. Martin
BE-1281
9
2014 - 2015
Schuessler
Hans A.
A-1546
Wang
Yuhong
E-1721
Scully
Marlan O.
A-1261
Wang
Zhigao
I-1827
Scuseria
Gustavo E.
C-0036
Watanabe
Coran
A-1828
Segatori
Laura
C-1824
Webb
Lauren J.
F-1722
Serwer
Philip
AQ-0764
Weinberg
Steven
F-0014
Sessler
Jonathan L.
F-1018
Weisman
R. Bruce
C-0807
Shan
Libo
A-1795
Wensel
Theodore G.
Q-0035
Shaw
Bryan F.
AA-1854
Westover
Kenneth D.
I-1829
Shear
Jason B.
F-1331
Wheeler
Steven E.
A-1775
Sherry
A. Dean
AT-0584
White
Michael A.
I-1414
Shi
Xioabing
G-1719
Whitman
Christian P.
F-1334
C-0976
Shih
Chih-Kang
F-1672
Whitmire
Kenton H.
Si
Qimiao
C-1411
Willets
Katherine A.
F-1699
Siegel
Dionicio R.
F-1694
Willson
Richard C.
E-1264
Siegwart
Daniel J.
I-1855
Wilson
Lon J.
C-0627
Simanek
Eric E.
P-0008
Winter
Sebastian E.
I-1858
Sokolov
Alexei V.
A-1547
Wolynes
Peter G.
C-0016
Son
Dong Hee
A-1639
Wood
John L.
AA-0006
Songyang
Zhou
Q-1673
Wooley
Karen L.
A-0001
Spudich
John L.
AU-0009
Xhemalce
Blerta
F-1859
Stanton
John F.
F-1283
Yacaman
Miguel Jose
AX-1615
Stefan
Mihaela C.
AT-1740
Yakobson
Boris I.
C-1590
Stevenson
Keith J.
F-1529
Yan
Nan
I-1831
Straight
Paul D.
A-1796
Yang
Ding-Shyue
L-E-0001
Su
Wu-Pei
E-1070
Yarovinsky
Felix
I-1799
Tabor
Jeffrey J.
C-1856
Ye
Jin
I-1832
Tambar
Uttam K.
I-1748
Yeager
Danny L.
A-0770
Tao
Yizhi Jane
C-1565
Yeh
Hsin-Chih
F-1833
Terman
Jonathan R.
I-1749
Yennello
Sherry J.
A-1266
Thomann
Isabell
C-1825
Yeo
Hye-Jeong
E-1616
Thummel
Randolph P.
E-0621
Yu
Guihua
F-1861
Ting
Chin-Sen
E-1146
Yu
Hongtao
I-1441
Tittel
Frank K.
C-0586
Yu
Yonghao
I-1800
Tong
Qingchun
L-AU-0002
Zakhidov
Anvar A.
AT-1617
Tonzetich
Zachary J.
AX-1772
Zhang
Chengcheng
I-1834
I-1724
Truskett
Thomas M.
F-1696
Zhang
Chun-Li
Tsai
Francis T.F.
Q-1530
Zhang
David Yu
C-1862
Tu
Benjamin P.
I-1797
Zhang
Junjie
A-1863
Urbach
Adam R.
W-1640
Zhang
Renyi
A-1417
A-1777
Uyeda
Kosaku
I-1720
Zhang
Xiuren
Van Hoof
Ambro
AU-1773
Zhang
Xuewu
I-1702
Walker
Cheryl Lyn
BE-0023
Zhang
Yan Jessie
F-1778
Wan
Yihong
I-1751
Zhao
John C.-G.
AX-1593
Wang
Dachun
L-AU-0002
Zheltikov
Aleksei M.
A-1801
Wang
Jin
Q-1798
Zheng
Junrong
C-1752
Wang
Qinghua
Q-1829
Zhong
Qing
I-1684
10
2014 - 2015
Zhou
Hongcai Joe
A-1725
Zhu
Xiaoyang
F-1726
11
ABSTRACTS OF CURRENT INVESTIGATIONS
The following Abstracts, as supplied by the Principal Investigators in
the Research Grant Program, Endowed Chair Program,
Miscellaneous Grants, and Other Endowments, describe some of the
current research work in chemistry being supported by the
Foundation.
12
ARTEM G. ABANOV, A-1678, Texas A&M University. QUANTUM COHERENT SYNTHESIS AND DECOMPOSITION.
I continued to study the diatomic molecular coherent formation reaction at ultra low temperatures. At such conditions the quantum coherent nature
of the atoms and the quantum coherence in between the collisions cannot be ignored. Moreover, as the temperature is ultra low, and the energy must be
conserved the reaction may happen only at the conditions close to the resonance between the state of two separate atoms and the ground state of the formed
molecule. Such resonance conditions may be achieved by bringing the gas of atoms to the vicinity of Feshbach resonance by an external magnetic field. At the
resonance one has to consider the coherence between the state of the interacting atoms and molecules. The relevant length scale in the system - the scattering
length - diverges at the resonance. The resulting multiparticle state must be a new universal macroscopic quantum mechanical state. At the present stage of the
research my students and I are trying to find the quantum mechanical ground state wave function and its properties of such a system. This wave function must
have the amplitudes/ probabilities to find separate atoms spread over a large number of single particles states. In this regard the multiparticle state in the case of
wide Feshbach resonance "forgets" about the quantum statistics of fermionic atoms, as the atoms are rarely in the same state. My student (Gang Li) and I have
been exploring this property.
ALFRED K. ADDO-MENSHA, BS-1779, Texas A&M International University. THE DESIGN, SYNTHESIS, CHARACTERIZATION AND
BINDING STUDIES OF MULTIVALENT POLYPRIDINE BASED MACROCYCLIC CARBOHYDRATE RECEPTORS IN AQUEOUS SOLUTIOINS.
Synthesized receptors were purified, fully characterized and titrated against selected sugars. The association constants of the interaction between the
receptors and monosaccharides determined was in the millimolar range (stronger than that which is observed in nature). Results of these findings will be
presented in August at ACS meeting in Boston and the source of funding duly acknowledged. No graduate student was hired during this grant year so the work
did not move as quick/efficient as anticipated. A graduate student is currently working on the immunochemical assays with a team of undergraduate students.
The interaction with normal and cancerous cells and the ability to discriminate between cells overexpressed with tumor associated carbohydrate antigens is
currently underway. A manuscript which summarizes these findings has been drafted and will be submitted.
JUNG-MO AHN, AT-1595, The University of Texas at Dallas. TAILORING SMALL MOLECULES TO MIMIC PROTEIN HELICAL
SURFACES.
In the first grant year, we have established the facile and efficient synthetic protocols of tris-benzamide analogs that were designed to mimic helical
BH3 domains of various Bcl-2 proteins. Bcl-2 proteins play an important role in programmed cell death and anti-apoptotic Bcl-2 proteins are frequently found
to be overexpressed in many cancers including prostate. Heterodimerization of Bcl-2 proteins is key to regulate apoptosis process and it is mediated by
conserved and helical BH3 domains. Based on the structures and sequences of the BH3 domains of pro-apoptotic Bcl-2 proteins like Bak, Bad, Bim, Bik, Bid,
Puma, and Noxa, we have sketched and synthesized approximately 50 tris-benzamides. To evaluate helix mimicry of the tris-benzamide scaffold, the
synthesized compounds were examined by fluorescence polarization assays to determine binding affinity to anti-apoptotic Bcl-2 proteins and MTT assays to
determine cytotoxicity on prostate cancer cell lines. We have identified several compounds that showed outstanding binding affinity to Bcl-xL (IC 50 = 0.2-0.5
µM) and potent inhibition on cell proliferation of DU-145 (IC 50 = 0.5-1.0 µM). These compounds were found to initiate apoptosis process, evidenced by
increased caspase activities. We are currently carrying out mechanistic studies to confirm the compound's actions through Bcl-2 proteins and improve
biological activities. In addition, we have started to develop synthetic procedures for the extended helix mimetic scaffold that may result in stronger binding
affinity to anti-apoptotic Bcl-2 proteins and in turn higher rate of cell death of prostate cancer cell lines.
WILLIAM R. ALLEY, JR., AX-1835, The University of Texas at San Antonio. SYNTHESIS OF LIQUID-CHROMATOGRAPHIC COLUMNS
TO ISOLATE GLYCOPROTEINS AND GLYCOPEPTIDES WITH HIGHLY-BRANCHED GLYCANS.
We are continuing the work that was started in year one of this grant. We have just recently upgraded an orbitrap mass spectrometer so that it has
electron-transfer dissociation capabilities. With this instrument, we will be able to make more sensitive measurements, allowing us to characterize more
glycoproteins, and we will be able to make more accurate mass measurements. Improved mass accuracy will allow us to more accurately determine overall
glycan/peptide combinations. We are also conducting experiments to verify the increased abundance levels of particular glycoforms of haptoglobin
glycopeptides, as well as identifying previously undetected glycoforms and evaluating their potential to function as indicators of disease. These glycans are
primarily fucosylated.
HAL S. ALPER, F-1753, The University of Texas at Austin. DIVERSIFICATION OF BIOLOGICALLY-DERIVED OLEOCHEMICALS
THROUGH A COMBINATORIAL APPROACH.
To begin diversifying fatty acid and oleochemical species in Y. lipolytica, we have conducted significant tests on thioesterases, hydroxylases, and a
methyltransferase. To this end, we have introduced enzymes that enable the production of ricinoleic acid, vernolic acid, calendic acid, and cyclopropane fatty
acids into Y. lipolytica. Each of these genes was codon optimized and expressed through stable genome integration using our strong hybrid promoter. Activity
was found for each of these enzymes, but the overall product yield varied significantly. In particular, enzymes such as cyclopropane synthases (that are derived
from bacterial sources and that utilize a broad range of fatty acids as a substrate) show higher production levels than those that use specific phospholipids as a
substrate (such as a hydroxylase that enables ricinoleic acid production). In the case of the former, around 35.2% of the fatty acid pool was rapidly and easily
converted into the modified fatty acid without the need for extensive fatty acid mobility engineering. This represented a nearly 65% theoretical yield of
converting mono-unsaturated fatty acids into cyclopropane fatty acids.
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This strain is being scaled-up for production demonstration and is the topic for a research manuscript in progress. Finally, we have discovered that
the modification of various acyltransferase systems (both native and heterologous) can alter the fatty acid composition and chain length significantly. As an
example, the overexpression of the native LR01 enzyme, an acyltransferase involved in diacylglycerol esterification can increase the titer of palmoitic acid by
70% and its representation in the fatty acid pool by 33%.
NEAL M. ALTO, I-1704, The University of Texas Southwestern Medical Center. POST TRANSLATIONAL MODIFICATION OF HOST
ENZYMES BY BACTERIAL EFFECTOR PROTEINS.
We proposed to determine the molecular and structural basis of action of the Invasion plasmid antigen J (IpaJ), a novel Shigella virulence factor
with a currently unknown enzymatic and host cellular function. In 2013, we reported for the first time that IpaJ is a cysteine protease that cleaves the Nmyristoyl lipid modification from human signaling enzymes including ARF GTPase, Sic kinase, and MARCKS (Nature, 2013). In the last year, we have made
two major inroads toward understanding IpaJs enzymatic mechanism and its role in microbial pathogenesis. First, we have described the concerted reaction
mechanism for proteolytic elimination of N-myristoyl modifications. An in vitro protease reaction system allowed us to define the critical determinants for
ARE GTPase proteolysis. Unexpectedly, the reaction occurs in three steps: (1) GTP-dependent binding of ARF1 through an "effector" like mechanism, (2)
interaction with the hydrophoboic fatty acid of the myristoyl group, and (3) nucleophilic attack on the carbonyl carbon of G1y2 in ARF-GTPase, consistent
with its function as a cysteine protease. In addition, the mechanism of ARF-GTPase specificity was defined using state-of-the-art click chemistry procedures
(based azide-alkyne Huisgen cycloaddition) with mass spectrometry to screen the human "Myristoylome" for physiological targets of IpaJ. IpaJ is highly
selective for ARF-GTPases due to GTP-dependent interaction. This work was published in Molecular Cell, 2015. In the second major accomplishment, we
have discovered that Shigella flexneri secreted IpaJ inhibits the Type I Interferon immune response by blocking ER to Golgi trafficking of STING, a critical
innate immune sensor of cytoplasmic DNA. Importantly, this work defines an enzymatic mechanism of immune suppression by an important human pathogen,
and also explains how STING is activated by disease causing mutations associated with severe autoinflammation. This work has been accepted for publication
in Cell Host and Microbe, 2015.
ANDREA ALÙ, F-1802, The University of Texas at Austin. ENHANCED OPTICAL MAGNETISM AND CHIRALITY IN PLASMONIC
METAMATERIALS: STRONG MOLECULAR SENSITIVITY AND BROADBAND, GIANT CIRCULAR DICHROISM.
In the past year, second year of this effort, we have done significant progress towards our final objective of advancing optical metasurfaces for
chemical related applications, most specifically bio-sensing. First, we have advanced our theoretical understanding of twisted metamaterials, which is our
proposed platform for chirality sensing of molecules, developing an advanced analytical theory that allows modeling and optimizing the metamaterial for the
purpose of field chirality enhancement. We have used these advances on metasurfaces also for our purposes, especially when combined with graphene, to
realize and push forward a variety of interesting devices for mid-infrared and optical communications and nano-photonic applications. In parallel, we have
continued our efforts on the proper characterization of epitaxial silver, which may become the material platform to realize efficient optical metamaterials for
the purpose of this grant. In the same line, we have worked extensively on improving the theoretical understanding and experimental realization of efficient
metasurfaces for various applications in optics. We have also continued our efforts to enhance optical magnetism in metamaterials and metasurfaces for
chemical oriented applications.
Our results have appeared in several peer-reviewed publications, including high-profile review papers that have summarized our recent efforts in
the context of optical metasurfaces. We have also continued our efforts to improve the experimental results in the context of chirality sensing using twisted
metamaterials, and we have filed a patent on a newly developed concept for chirality sensing, following the results of this year's effort. Finally, we have started
exploring configurations exploiting time-modulation, which may break some of the fundamental efficiency limitations of passive metasurfaces.
ERIC N. ANSLYN, F-1151, The University of Texas at Austin. HIGH-THROUGHPUT SCREENING (HTS) OF ENANTIOMERIC EXCESS
VALUES.
The creation of optical molecular sensors continues to be the major pursuit of our Welch-funded research. Such tests are rapid, accurate, and can be
performed in parallel, all of which allow for adoption for real-life purposes in medical and industrial diagnostics. Over the last year, we have continued to
advance our sensing goals in numerous directions. Specifically, we established collaboration with Dr. Bart Kahr at NYU to create instrumentation that will
read circular dichroism (CD) signals in a parallel fashion. The instrument allows us to read a 96-well plate in less than five minutes. Although we used the
instrument to read the enantiomeric excess (ee) of a series of chiral amines, the real ultimate power of the approach will be in biological and pharmaceutical
chemistry, paving the way for CD-based high-throughput screening (HTS). Continuing in our long pursuit of HTS methods for the analysis of ee, we
developed a protocol for chiral aldehydes. With assays now in-hand for aldehydes, ketones, amines, alcohols, and carboxylic acids, we published a review
article in Acc. Chem. Res., highlighting all our protocols. Further, the very first paper from another research group using our protocols was published this year,
via the assistance of the generous financial support from the Welch Foundation. Finally, in anticipation of catalysis of hydrolysis reactions, we studied the
hydration of activated carbonyls that will generate turnover nucleophiles for future use as catalysts.
14
AARON B. BAKER, F-1836, The University of Texas at Austin. NANODISC-BASED DELIVERY OF MEMBRANE PROTEIN
THERAPEUTICS.
Creation of stable HEK cell line overexpressing protein of interest. We designed the plasmid constructs for lentiviral preparation of ckit, ckit
ligand, INSR (insulin receptor) and FGFR-1 (fibroblast growth factor receptor-1). Human embryonic kidney (HEK) cells were genetically modified using
lentiviral transduction to express the proteins and selected using puromycin to create stable cell lines overexpressing each of the above proteins. The expressed
proteins are tagged with HIS tag that allows purification.
Isolation of proteins and confirmation of purity for therapeutic proteins. We successfully purified all of the proteins from the HEK cell lysates
and purified them using an IMAC (immobilized metal ion chromatography) system. The purity and isolation was confirmed by performing western blots and
silver staining for each of the proteins. In addition, we have isolated all of the proteins needed for formation of lipid nanodiscs. We have made several attempts
to create nanodiscs using the recombinant proteins and are currently optimizing the experimental conditions to create stable nanodiscs encapsulating these
proteins.
Alginate based hydrogels for enhanced angiogenesis and wound healing. In parallel, we have been working on creating and testing hydrogels
for delivery of the protein nanodiscs. We have optimized the delivery of transmembrane proteins like syndecan-4 embedded in a 400nm liposome using an
alginate-based hydrogel for sustained release. After in vitro optimization we tested this therapeutic (with FGF-2) in a hind-limb ischemia model in diabetic
mice and found significantly enhanced revascularization within 2 weeks of recovery time.
STEVEN BALDELLI, E-1531, University of Houston. STRUCTURE AND ORIENTATION OF ROOM-TEMPERATURE IONIC LIQUIDS
AT THE ELECTRIFIED GRAPHENE INTERFACE.
The graduate student was able to complete her work on the paper for journal submission.
KENNETH J. BALKUS, JR., AT-1153, The University of Texas at Dallas. ZEOLITE ENCAPSULATED METAL COMPLEXES.
We made significant progress during the most recent funding period on the development of new zeolitic molecular sieve materials. This includes
metal organic frameworks (MOF) and zeolitic imidazolate frameworks. Several new phases have been synthesized and the structures determined including
ZIF-Co 2 -1 which reversibly binds CO 2 . We have also exploited process referred to as solvent assisted linker exchange (SALE) to control particle size and
morphology as well as the first examples small molecule encapsulation by this process. The SALE process was also used to prepare membranes effective for
the separation of water and ethanol. We have also immobilized both metal complexes and enzymes in the MOF molecular sieves. We have prepared several
mesoporous silica and hybrid nanoparticles for the binding and storage of metal complexes and small molecules. Such materials have application in cancer
therapy and catalysis. These nanoparticles and zeolites have been also been incorporated into nonwoven fiber mats by electrospinning. These bandage like
materials have been used for both ion exchange and drug delivery.
ZACHARY T. BALL, C-1680, Rice University. NEW STRATEGIES FOR CATALYTIC BOND FORMATION.
Our laboratory continues efforts to merge synthetic chemistry with biological tools to create fundamental solutions to chemical problems. This
period our lab reported (Angew. Chem. Int. Ed.) designed catalysts that allow decorating individual residues around the surface of the ligand-binding pocket of
natural SH3-domain-containing proteins. This work is a significant advance in the development of catalysis on complex, polyfunctional substrates, and
provides tools to modify natural proteins in new ways. Catalytic protein modification succeeds in lysate at natural abundance protein levels. In the course of
this work, we developed new imaging methods that grew into a separate project with J. Ohata in my lab.
From the protein modification work, we have become interested in new imaging techniques, markers, and modalities. Two recent submissions (w/
J. Ohata) reflect these efforts to build new classes of luminogenic probes with long emission lifetimes and strong two-photon-absorption capabilities. We also
developed a simple chemical imaging method to assess protein modifications that we believe will be broadly valuable to the community.
In work reflected in another recently-submitted manuscript, rhodium-catalyzed proximity labeling identifies a new ligand-binding site in the coiledcoil domain of the STAT3 protein. This discovery overturns key assumptions about STAT-family drug development by a variety of groups in the literature. In
collaboration with researchers at BCM, we validated the coiled-coil domain as a therapeutic target for leukemia. Our current lead inhibitor is also the first
STAT3 inhibitor that blocks disease progression in a leukemia mouse model. These efforts represent an important extension of other metal-containing inhibitor
efforts targeting SH3 and prolyl isomerase targets that were published early in this reporting period.
JIMING BAO, E-1728, University of Houston. UNDERSTANDING NANOCRYSTALLINE CoO AS AN EFFICIENT PHOTOCATALYST
FOR SOLAR WATER SPLITTING.
Developed optical spectroscopic techniques to identify cobalt oxides. Specifically, we used Raman scattering and Fourier transform infrared
spectroscopy (FTIR) to systematically measure the vibrational spectra of CoO and Co 3 O 4 . Our results show that optical spectroscopy is more sensitive than Xray, and the results help establish Raman and FTIR standards that can be used by the community to precisely identify and distinguish the types of cobalt
oxides. A manuscript is under preparation.
15
Identified infrared photoluminescence and absorption bands in CoO and Co 3 O 4 . Although both cobalt oxides, CoO and Co 3 O 4 have found wide
applications, their electronic band structures are still not well understood, especially their fundamental bandgaps. Using UV-Vis-IR and low temperature
infrared photoluminescence, we identified a band around 0.75 eV for both CoO and Co 3 O 4 . The existence of such bandgap below the energy of visible light
will greatly affect the dynamics of photoexcited electrons and holes, and will make the water-splitting difficult to understand. We are wrapping up the
measurements and working on a manuscript to publish our findings.
DAVID P. BARONDEAU, A-1647, Texas A&M University. FLUORESCENT PROBES FOR INTERROGATING Fe-S CLUSTER TRANSFER
CHEMISTRY.
Fe-S clusters are essential cofactors for proteins and enzymes found in many critical cellular processes. A conserved set of biosynthetic proteins is
involved in the synthesis and delivery of [2Fe-2S] and [4Fe-4S] clusters. Unfortunately, a lack of useful probes limits research aimed at understanding the
mechanisms of Fe-S cluster synthesis and delivery. First, we applied electronic absorbance, circular dichroism. and Mössbauer spectroscopies to reveal details
of the Fe-S cluster assembly reaction on the human Fe-S assembly complex and competing DTT-mediated transfer and mineralization chemistry that have
implications for the mechanism and study of Fe-S cluster biosynthesis (published as back-to-back Biochemistry articles). Second, we initiated a novel strategy
to label Fe-S proteins with fluorescent probes and then used energy transfer-based quenching mechanisms to monitor the kinetics of cluster assembly and
transfer (published as a JACS article). Third, we labeled monothiol glutaredoxin proteins (hypothesized Fe-S cluster (carrier proteins) to formally test their
proposed role as intermediates between the Fe-S assembly machinery and target proteins. Global fit kinetic analyses were consistent with monothiol
glutaredoxins functioning as intermediate cluster carrier proteins and dithiol glutaredoxins functioning in Fe-S cluster storage. We anticipate these probes will
be a great resource for the scientific community, and the results generated with these probes will greatly expand our understanding of the chemistry of the Fe-S
cluster biosynthetic pathway with implications in human health and disease.
JEFFREY E. BARRICK, F-1780, The University of Texas at Austin. DISCOVERING FUNCTIONAL NUCLEIC ACID FAMILIES BY DEEP
SEQUENCING AND FOLD SAMPLING.
(1) After demonstrating that certain self-cleaving HDV ribozyme variants were likely to benefit from alternative temperature and folding conditions
in preliminary experiments, we created a large library of ribozyme sequences containing additional randomized sequences added outside of the enzymatic core.
This library was reacted at various temperatures, and the products and initial pool were submitted for Illumina NGS sequencing. We were able to identify
numerous variants that were more active in different temperature regimes. We have validated the behavior of twelve of these sequences, demonstrating that
deep sequencing of large libraries can reconstruct this misfolding fitness landscape. This work is being prepared for publication.
(2) We continued a computational and experimental project to study RNA fitness landscapes involving two unrelated ribozymes with nearly
overlapping neutral mutational networks (i.e., they can be converted by single-mutation steps that maintain, at least partially, one of the two enzymatic
activities). By performing a similar deep sequencing experiment on randomized pools of variants centered on intersection sequences between these neutral
networks, we identified a number of previously unknown sequences that appear to better maintain both activities. We are currently completing the in vitro
validation of this work. (3) In May, we began to collaborate with the lab of Prof. Ilya Finkelstein (UT Austin) to directly measure the activities of many
deoxyribozyme variants under different environmental conditions directly on Illumina NGS flow cells. To date, we have validated the enzymatic activity of the
deoxyribozyme sequence that will be used on chip.
BONNIE BARTEL, C-1309, Rice University. NOVEL PEROXISOMAL PROCESSES IN PLANTS.
Peroxisomes are organelles that sequester various oxidative reactions, thereby protecting cytosolic constituents from oxidative damage.
Peroxisomes are essential in plants and humans, but small molecules that specifically modulate peroxisome biogenesis, protein import, or maintenance are
lacking. We have developed positive screens for both decreased peroxisome function in wild type and increased peroxisome function in peroxisome-defective
mutants. We are exploiting these screens to identify compounds that inhibit peroxisome functions in wild type or enhance peroxisome functions in various
mutant backgrounds.
We are screening chemical libraries from the John. S. Dunn Gulf Coast Consortium for Chemical Genomics. We use the smaller Microsource
Spectrum Collection (2000 compounds) for pilot studies and the larger Maybridge HitFinder Collection (14,400 compounds selected for structural diversity)
for scale-up. We have identified several peroxisome inhibitors as well as compounds that appear to restore peroxisome function to a peroxisome-defective
mutant. We also are testing compounds discovered by a collaborator to improve function to peroxisomes from peroxisome biogenesis disorder patients. We are
conducting structure-activity assays on lead compounds, exploring candidate target proteins, and continuing to screen using additional mutants. We expect to
uncover new molecular tools with which to elucidate and modulate the biogenesis and function of these essential organelles.
MIKHAIL A. BELKIN, F-1705, The University of Texas at Austin. PLASMONIC-ENHANCED NANOSCALE MID-INFRARED
MICROSCOPY WITH MONOLAYER SENSITIVITY.
Year three goals were partly attained. Sensitivity of the technique was improved using sharper atomic force microscope (AFM) tips with higher tipenhancement. We demonstrated, for the first time, vibrational spectroscopy of molecules at the apex of a functionalized AFM tip (journal manuscript is in
preparation). Based on these results we estimate the current sensitivity to be ~20 molecules. However, we were not yet able to measure vibrational spectra of
sections of large biological molecules as originally planned for year three.
16
We have also developed a new method for photoexpansion nanospectroscopy based on heterodyne mixing of photoexpansion-driven and piezodriven cantilever oscillations (journal manuscript is in preparation). This approach may lead to higher sensitivity, compared to direct detection of
photoexpansion-driven cantilever oscillations. However, currently, the sensitivity of the new method is ~10 times lower compared to the original method.
Finally, we have made progress towards operation to aqueous environment. Using evanescent sample illumination, we have been able to measure
vibrational spectra in Amide I and II regions of polymer films as thin as 50 nm in heavy water with better than 100 nm spatial resolution.
Based on the results of this project, the PI was selected to be the plenary speaker at the 8th International Conference on Advanced Vibrational
Spectroscopy (July 2015) and invited to present this work at SciX (October 2014), Eastern Analytical Symposium (November 2014), and Pittcon (March 2015)
meetings. The findings of this project are being translated to a commercial instrument with the support of the U.S. Department of Energy Phase 11 (Apr. 2013Apr. 2015) and Phase II-b (Apr. 2015-Oct. 2016) STTR award.
NICOLE A. BENEDEK, F-1803, The University of Texas at Austin. UNDERSTANDING THE CRYSTAL CHEMISTRY OF Bi-BASED
PEROVSKITES.
In the second year of the project we continued our investigations in the crystal chemistry of Bi-containing Dion-Jacobson phases (in particular, the
role of Bi in giving rise to polar phases) and were invited to submit a Perspective article on our work to a special issue of Dalton Transactions. The article was
accepted and appears on the front cover of the May issue of the journal.
Working with collaborators, we also studied the interplay between octahedral rotations and ferroelectricity in CsPbF 3 , the only perovskite fluoride
experimentally observed to form in a polar structure. Although the focus of our grant is Bi-based perovskites, Pb2+ also has a lone electron pair and the goal of
the CsPbF 3 project was identical to our originally stated goal: to understand how electrostatic and lone pair effects compete or cooperate to induce polarity in
CsPbF 3 . We used first-principles calculations and simple crystal chemical models to demonstrate that the Pb lone pair in CsPbF 3 is responsible for both the
ferroelectricity and non-polar structural distortions – so-called 'rotations' of the PbF 6 octahedra – that characterize its lowest energy structure. This result is
very surprising since rotations are typically associated with A-site bonding preferences (Cs, here) whereas the Pb cation occupies the B-site. We showed that
although the lone pair on Pb does drive ferroelectricity in CsPbF 3 , it is displacements of the fluoride anions that mediate both the interaction between
localization of the lone pair and the octahedral rotation pattern, via the coordination environment of the Cs cation, and the interaction between localization of
the lone pair and ferroelectricity, via the corner connectivity of the PbF 6 octahedra. Our work thus demonstrated the mechanism by which cationic lone pairs
may influence both polar and non-polar distortions, as well as how the interplay between the chemistries of the A and B cations gives rise to the lowest energy
structure. This is a key insight that will greatly accelerate our efforts to understand the interplay between different structural distortions in Bi-based
perovskites.
MATTHEW R. BENNETT, C-1729, Rice Univesity. DYNAMICAL CONSEQUENCES OF PROTEIN CHEMISTRY IN SYNTHETIC GENE
CIRCUITS.
In the past year we have begun to examine how the binding affinity between DNA and sigma factors influence gene network dynamics. We have
found that small mutations affecting sigma factor binding can determine how ligand-inducible transcription factors affect transcriptional initiation. Further, we
showed that these molecular-level changes can have drastic population-level effects in microbial consortia. This work was recently accepted for publication in
Science.
In addition, we have analyzed the affect of mutations to LacI on the dynamics of synthetic gene circuits. We examined how chimeric proteins
containing the DNA-binding domain of LacI and the ligand-binding domain of other transcription factors from the same protein family can co-regulate gene
transcription from the Lac promoter. We showed that up to four different chimeras, each responding to a different ligand, can be used simultaneously to
regulate a single promoter. This work was published in Science.
In other papers, we have examined computational models of molecular noise in gene networks (published in Biophys. J. and submitted to BMC Syst.
Biol.), further characterized chimeric LacI/GaIR transcription regulators (submitted to J. Mol. Biol.), experimentally determined how molecular noise sources
influence the dynamics of synthetic gene oscillators (submitted to PNAS), and are working to understand how periodic fluctuations in temperature influence the
regulation and periodicity of genetic clocks (submitted to PLoS Comp. Biol.).
DAVID E. BERGBREITER, A-0639, Texas A&M University. THERMALLY RESPONSIVE MULTIPHASIC CATALYST SYSTEMS.
In the past year, our Welch support led to three published papers. The full citation of a fourth paper mentioned in a prior report is now listed below
but its results are not discussed again. These three papers described two different topics. One used soluble polymer supports as phase anchors for inorganic
nanoparticle-based catalysts. Working with a group in Liverpool, we showed that polyisobutylene ligands containing terminal tertiary amine groups form salts
with acidic sites on polyoxymetallates (POMs), making the POM catalyst soluble in heptane. The result is a far more active catalyst that is also recyclable. This
report described oxidations of dibenzothiophene to a polar sulfone and epoxidations of cyclooctene using aqueous solutions of H 2 O 2 under biphasic reaction
conditions. Two other papers discussed using poly(4-alkylstyrene) and polyisobutylene as supports for organocatalysts and Pd catalysts. This work used
poly(4-alkylstyrene)s and showed that how hindered phosphines that facilitate the very important aryl amination cross coupling chemistry can be designed to
be recyclable.
17
In this work, we achieved extremely low leaching catalysts by using designed alkyl groups on the poly(4-alkylstyrene) supports. Leaching levels of
the Pd catalyst measured by inductively coupled mass spectroscopy were as low as 0.02% of the charged catalyst. Leaching levels of the organocatalyst were
measured using fluorescence labels and the polymer containing a covalently bound nucleophilic organocatalyst were 0.002% of the charged catalyst. Since this
leaching it is likely not very dependent on the catalyst itself, the supports should be generally useful for many other sorts of transition metal and
organocatalysts.
RICARDO A. BERNAL, AH-1649, The University of Texas at El Paso. ELUCIDATION OF A NOVEL MECHANISM USED BY A VIRUS
ENCODED CHAPERONIN.
We have discovered a new mechanism for protein folding in the phi-EL chaperonin. These new findings will be reported in a manuscript currently
in preparation for submission to the journal Science. In an attempt to find evolutionarily related chaperonins that might be using a similar novel mechanism, we
discovered that the human heat shock protein 60/10 (hsp60/10) chaperonin might be among these. Hsp60/10 is a ubiquitous molecular chaperonin that plays a
central role in protein folding, in addition to a number of moonlighting cellular functions. In spite of its importance, not much is known structurally about the
molecular architecture of the human hsp60/10 complex. Because of the work this past year, we can now describe the assembly of the fully functional hsp60/10
multimeric protein complex in multiple conformational states. Three-dimensional reconstructions of individual hsp60/10 particles captured by negative stain
electron microscopy have revealed a double-ring tetradecameric hsp60 structure with and without the heptameric hsp10 co-chaperonin. In addition, we
identified a single-ring heptameric hsp60 structure bound to an hsp10 heptamer. Collectively these results provide insight into the architecture of hsp60 binding
with the hsp10 co-chaperonin from a mixture of conformational states that includes ring separation. Ultimately these results will serve as a foundation for
subsequent structural and functional studies to gain a greater understanding of the protein folding mechanism of the human hsp60/10 chaperonin. Our hsp60
data together with the phi-EL data provides a compelling case for the discovery of a new protein folding mechanism that spans different kingdoms of life.
JOHN W. BEVAN, A-0747, Texas A&M University. STRUCTURE AND DYNAMICS OF PROTOTYPICAL HYDROGEN BONDED AND
RELATED INTERACTIONS.
Supersonic jet and other spectroscopic methods have been developed and used to generate precise experimental data for morphine, potentials and
revealing fundamentally new characteristics in isolated prototypical hydrogen bonded and related interactions. The operation of the recently developed
quantum cascade laser (QCL) supersonic slit jet spectrometer has now been extended to 5.3 and 6.2 µm in the mid-infrared and upgraded for pulsed operation
permitting characterization of hetero-molecular interactions of H 2 O and fundamental studies of the properties of water in non-covalent interactions. Current
studies have emphasized OC-H 2 O, N 2 -H 2 O significant for modeling processes in Atmospheric Chemistry. For OC-H 2 O, the first morphed non-covalent
potential of a non-linear system has been completed. Further studies are now being extended to open shell complexes utilizing our improvements x 100 in QCL
instrumental sensitivity.
Our development of canonical potentials and transformations has now been generalized to asymptotic limits especially in non-covalent interactions.
Recently, ultra-accurate canonical potentials based on H 2 + have involved transformations strictly within the Born-Oppenheimer approximation. Predicted
eigenvalues of all vibrational states in H 2 , HD, D 2 , HeH+, and LiH are directly compared with the most accurate available. Deviations are demonstrated less
than 2 cm-1 for all vibrational states with an average standard deviation of 0.27 cm-1 for the 87 states considered explicitly generated with no adjustable
parameters from the data of H 2 +.
W. E. BILLUPS, C-0490, Rice University. CHEMISTRY OF CARBON NANOMATERIALS.
Single-walled carbon nanotubes were functionalized by reductive alkylation using metallic lithium and 1-iodododecane in liquid ammonia. Samples
of the alkyl-functionalized SWCNTs were then pyrolyzed under an inert atmosphere at selected temperatures between 100 and 500 °C to remove the functional
groups. The extent of defunctionalization was assessed using a combination of thermogravimetric analysis, Raman measurements of the D, G, and radial
breathing bands, absorption spectroscopy of the first- and second-order van Hove peaks, and near-IR fluorescence spectroscopy of (n,m)-specific emission
bands. These measurements all indicate a substantial dependence of defunctionalization rate on nanotube diameter, with larger diameter nanotubes showing
more facile loss of addends. Pyrolyzed samples show spectroscopic properties that are equivalent to those of SWCNTs prior to functionalization. The strong
structure dependence of the defunctionalization rate suggests an approach for sorting of mixed SWONT samples.
The hydrographene that is formed by multiple Birch reductions of graphite has been investigated by high-resolution transmission electron
microscopy (HRTEM) and by solid state NMR spectroscopy. The first and second hydrogenation cycles yield materials replete with circular and edge
dislocations. NMR indicates that substantial reduction has occurred so that isolated interior benzene rings are present. The NMR studies also indicate that tbutyl alcohol (quenching agent in the Birch reduction) and ethanol (workup solvent) are trapped in the layers of the partially hydrogenated graphene. Unlike
the reduced graphite with its rigid carbon framework, the trapped alcohols are mobile.
Ice cores recovered from glaciers contain carbon that may have arisen from the burning of fossil fuels or from other unknown sources. We have
demonstrated that these carbon species are not fullerenes as suggested by several investigators. Diatoms were found to be plentiful in 1000-year-old ice.
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ERIC R. BITTNER, E-1337, University of Houston. THEORETICAL STUDIES OF ULTRAFAST AND COHERENT CHARGESEPARATION DYNAMICS IN ORGANIC PHOTOVOLTAIC SYSTEMS.
Our work continues to focus upon the role of electronic coherence in the photodissociation process of molecular excitons into polaron pairs in
organic photovoltaic systems. Much of our work focuses upon discerning how specific internal modes of a photoexcited molecule facilitate and tune the state
to state energy relaxation dynamics following the initial excitation. We also reported upon how disorder at the interface between donor and acceptor materials
affects the recombination rates of non-geminate charges in OPV systems. In our Nature Communication from last year in which we proposed that
environmental fluctuations due to thermal noise can facilitate the tunneling of excitons directly into charge carriers. As part of our collaboration with Silva, et
al. we have developed an experimental test of this coherence in the form of an ultrafast 4-wave mixing experiment which uses the photocurrent (rather than
photoemission) as the output signal. Comparison between our theoretical models and experiments on optimized organic photovoltaic systems operating under
working conditions (i.e. with voltage bias to optimize power output) indicate that excitons created near the interface between donor and acceptor materials may
dissociate directly to charge carriers via tunneling on a timescale ~50 fs.
PAUL BLOUNT, I-1420, The University of Texas Southwestern Medical Center. DETERMINING LIPID PROTEIN INTERACTIONS FOR A
CHANNEL GATED BY MEMBRANE TENSION.
The MscL and MscS bacterial mechanosensitive channels directly sense and respond to membrane tension. We are in the process of designing
experiments that allow us to determine the dynamics of these sensors within the membrane bilayer. We have made advances in determining the influence of
specific lipids and protein-lipid interactions on the gating of both MscL and MscS.
Dr. Hannah Malcolm, who is directly supported by this grant, has recently published a paper on an apparent lack of specific residue-lipid
interactions for MscS in the fatty acid region of the bilayer. On the other hand, with MscS we have also generated and screened by patch clamp mutations at
several sites within the lipid interface regions from residues 114 to 127, which appear to play a large role in determining channel kinetics and the propensity of
attaining an inactive state, suggesting protein-protein and protein-lipid headgroup interactions. This has led to a recently submitted manuscript. Dr. Malcolm
has been quite successful and has secured a tenure-track position in the Chemistry Department at the University of North Florida, which will start at the
beginning of the school's fiscal year.
With MscL we have recently published a paper on the importance of electrostatic interactions in normal channel function, especially electrostatics
between the protein and lipid headgroups. We have also published two papers on the effects of small compounds, including streptomycin, on the function of
the MscL channel.
JANET BLUEMEL, A-1706, Texas A&M University. THE SONOGASHIRA CATALYST SYSTEM FOR C-C COUPLING REACTIONS:
NEW MECHANISTIC INSIGHTS AND IMPROVED RECYCLABILITY.
Important and fundamental insights about molecular homogeneous and immobilized catalysts, in particular the Sonogashira system, could be
gained. (a) Mobility studies: Solid-state NMR spectroscopy revealed that many species that are not bound covalently to solid surfaces are mobile. Even in the
absence of a solvent, molecules (with high melting points) such as phosphine oxides or metallocenes can be adsorbed and they show fast translational mobility
with reorientation times in the nanoseconds range. In the presence of solvents, many metal complexes, such as the Pd and Cu components of the Sonogashira
system, which are coordinated by surface-bound mono-, bi-, and tridentate phosphine ligands, migrate over the "phosphine lawn". This process has been
monitored in situ by 31P HRMAS NMR. A correlation of the timeline of the migration process with the catalytic activity has been established for the
Sonogashira catalyst system. (b) Catalysis: A tripodal phosphine ligand system has been applied to demonstrate that metal centers can effectively be shielded
from one another to prevent nanoparticle formation, yet allow substrates to access. For example, a Ni catalyst for acetylene cyclotrimerization with
unprecedented activity and selectivity has been obtained by evaluating X-ray structures and the corresponding solid-state NMR spectra. A different linker
incorporating ethoxysilyl groups and long alkyl chains formed the basis of immobilized Rh catalysts that could be recycled more than 30 times. (c)
Dihydroperoxy propane adducts of phosphine oxides have been discovered and characterized as a new class of materials. It has been demonstrated that these
oxidizing agents are easily crystallizing solids that are useful as stoichiometric sources of active oxygen. They are safe molecular adducts with indefinite shelf
lives that are soluble in organic solvents and therefore widely applicable for selective oxidation reactions in one phase.
JENNIFER S. BRODBELT, F-1155, The University of Texas at Austin. FUNDAMENTALS OF PHOTO- AND ELECTRON-BASED
ACTIVATION OF IONS IN THE GAS PHASE.
An innovative hybrid fragmentation method involving electron transfer combined with ultraviolet photodissociation (UVPD) was developed for
analysis of intact proteins by mass spectrometry. Integrating the two fragmentation methods resulted in an increase in the number of identified diagnostic
sequence ions. The spectral congestion was decreased via fragmentation of multiple charge-reduced precursors. UVPD was used to characterize the sequences
of proteins in native protein-ligand complexes and to provide auxiliary information about the binding sites of the ligands. Non-covalent fragment ions
containing a portion of the protein still bound to the ligand revealed insight into the nature of the binding sites of four protein-ligand complexes. For example,
the UVPD fragmentation patterns reflected the stability of native structural elements of holo-myoglobin. The fragmentation yields from UVPD showed the
greatest overall correlation with B-factors generated from the crystal structure of apo-myoglobin, particularly for the more disordered loop regions. Both holoand apo-myoglobin exhibited low fragmentation yields for the AGH helical core, whereas regions known to interact with the heme showed suppressed
fragmentation for holo-myoglobin.
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The opportunity for radical-mediated selective cleavage of N-N and S-S bonds installed in peptides via N-terminal or C-terminal derivatization was
evaluated upon ETD. Preferential N-N or S-S cleavage occurred upon electron transfer dissociation (ETD) of doubly-protonated peptides containing a disulfide
or hydrazine bond. Those peptides derivatized at the N-terminal displayed a far greater propensity for the cleavage of N-N or S-S bonds than those modified at
the C-terminal. This enhancement was postulated to arise from a reduction in the basicity of the N-terminal upon modification, thus increasing the mobility of
protons that would otherwise be more strongly sequestered at the N-terminal and facilitating hydrogen migrations that were essential for the selective bond
cleavages.
RICHARD K. BRUICK, I-1568, The University of Texas Southwestern Medical Center. ANALYTICAL APPROACHES TO CHARACTERIZE
IRON- AND OXYGEN-SENSING MEHCANISMS GOVERNING CELLULAR IRON HOMEOSTASIS.
FBXL5 is an iron- and oxygen-responsive subunit of an E3 ubiquitin ligase that governs the stability of Iron Regulatory Protein 2 (IRP2), an
important posttranscriptional regulator of several iron metabolism genes. We've previously shown that FBXL5's hemerythrin-like (HR) domain acts as an iron
sensitive conformational switch governing its function. While we have learned a great deal regarding the roles of FBXL5 and its HR domain in iron and O 2
sensing, many questions remain. In the past year, we have focused on the characterization of additional mechanisms by which FBXL5 is regulated by iron.
While the Hr domain plays a major role in mediating iron- and oxygen-dependent responses in the mammalian cellular iron homeostasis pathway, preliminary
data suggest that there are additional mechanisms by which FBXL5 responds to these metabolic cues. For example, the ability of FBXL5 to recognize its IRP2
substrate is also iron-dependent. We continue to optimize experimental conditions to search for candidate post-translational modifications that govern substrate
recognition in an iron responsive manner in conjunction with the UTSW Mass Spectrometry Core Facility. To complement these studies, this year we
successfully engineered yeast to express FBXL5. Our goal in the coming year is to use this resource to create an orthogonal system to reconstitute iron
regulation through complementation strategies. Lastly, we have continued to investigate the roles of the iron and oxygen regulated Hypoxia Inducible Factors
(HIF) through identification of additional target genes relevant to their roles in diseases such as cancer. Moreover, we have expanded our program to optimize
selective HIF inhibitors and demonstrate their in vivo efficacy.
KEVIN BURGESS, A-1121, Texas A&M University. HYDROGENATIONS OF STEREOCHEMICALLY COMPLEX SUBSTRATES: THE
END OF A MESSY DIVORCE AND THE BEGINNING OF A NEW ROMANCE.
This has been a transition wherein we wound-up our projects on organometallic catalysis (two students working on that project graduated in this
period) to our new focus which is small molecules to interfere with protein-protein interactions. Specifically, we expanded our data mining approach,
Exploring Key Orientations (EKO) to develop syntheses of chemotypes ideally suited to this function (e.g. 1 and 2), then matching their preferred
conformations with structural features of PPI-interfaces on a massive scale. EKO can be used in a chemistry-centered approach wherein small molecule design
precedes selection of the PPI target. Alternatively, biology-centered applications of EKO screen a range of suitable chemotypes for compatibility with a
specific PPI target. It also may be useful to augment these analyses with a related technique we call EKOS (Exploring Key Orientations on Secondary
structures) which matches chemotypes to secondary structures seen at PPI interfaces. Representative studies from this project were published in Angew. Chem.
Int. Ed.
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SHAWN C. BURGESS, I-1804, The University of Texas Southwestern Medical Center. DYSREGULATION OF INTRACELLULAR LIPID
SYNTHESIS DURING DISEASE.
High calorie consumption results in obesity and nonalcoholic fatty liver disease (NAFLD). Early in year two we discovered that hepatic lipid
accumulation in mice fed a high fat diet results from the re-esterification and elongation of fatty acids, not the new synthesis of lipids. This is important
because the new synthesis of lipids is the putative pathway of lipid accumulation in humans and involves mechanisms that are distinct from re-esterification.
Hence, mechanisms of NAFLD are likely diet dependent.
We subsequently investigated the molecular mechanisms of lipid accumulation that might distinguish lipogenesis from lipid esterification. We
examined the role of phosphoenolpyruvate carboxykinase (PEPCK), a canonical enzyme of gluconeogenesis, in the synthesis and esterification of hepatic
lipids because this pathway is required to produce glycerol-3-phosphate for esterification. Although liver specific KO mice develop NAFLD, we found that
70% knockdown mice are protected from hepatic insulin resistance, oxidative stress and inflammation. Using tracer based flux approaches we found that
reduced PEPCK results in lower fatty acid esterification rates but that lipogenesis is also suppressed. This is significant because PEPCK is upregulated during
obesity, insulin resistance and diabetes, and thus not only contributes to loss of glycemic control under these conditions but may also play a role in lipid
accumulation. We are currently examining the mechanism of this regulation.
WALTER G. CHAPMAN, C-1241, Rice University. STRUCTURE AND PROPERTIES OF COMPLEX FLUIDS IN THE BULK AND
INTERFACIAL REGIONS.
The molecular density functional theory (DFT) developed in this research provides a platform for design of functional soft materials through the
self-assembly of microscopic building blocks of patchy particles (molecules, colloids, etc.). The approach enables scientists to sort through the large parameter
space of molecular architecture by predicting how molecular interactions control nanoscale or mesoscale structure and therefore macroscopic properties.
The theory developed in this research for particles with directional association sites has become the primary approach for systems ranging from
mixtures of hydrogen bonding components (e.g., water and alcohols) to self-assembly of patchy colloids. The present research extends the impact in these
areas as well as in self-assembly of surfactants and telechelic polymers. The impact of research this past year has spanned several fields. We determined the
effective water-alkane intermolecular potential, demonstrating significant limitations in current simulation models while providing new research directions. We
further showed convergence of FTIR data for the effects of temperature and concentration on association in a range of alcohols. We have extended the theory
to study the competition between inter- and intra-molecular associations in confined systems with implications for green solvents such as glycol ethers. Recent
results have predicted micelle formation with potential implications on drug delivery. We have further extended the theory to describe solvation in mixtures of
particles with directional (or patchy) sites and spherically symmetric sites with applications to mixtures of patchy colloids and hydration of ions.
JAMES R. CHELIKOWSKY, F-1837, The University of Texas at Austin. SIMULATING DIRECT IMAGES OF THE COVALENT BOND
FROM ATOMIC FORCE MICROSCOPY.
Over the past year, our work focused on understanding why atomic force microscopy yields an enhanced resolution in imaging organic molecular
species when a functionalized probe is used. Specifically, noncontact atomic force microscopy (nc-AFM), employing a CO functionalized tip, can resolve
covalent bonds in polycyclic aromatics. To understand why this is the case, we employed first-principles calculations based on real-space pseudopotentialdensity functional theory to examine CO functionalized tips. Our calculations, unlike most current computational methods, allow us to simulate full nc-AFM
images. We simulated a number of nc-AFM images, and ascertained the enhancement mechanism of the CO functionalized tip. We considered two
approaches: one with an explicit inclusion of the CO molecule and one without, and applied these approaches to two molecular species: pentacene, and 2,6-ditert-butyl-4-nitrophenol (DBNP). When we simulated the images with the CO functionalized tip, we were able to resolve covalent bonds within pentacene and
DBNP. When we simulated the images with a chemically inert tip, we were not able to resolve the bonds. This is consistent with nc-AFM imaging.
Experimentally, a tip functionalized with Xe is also not able to resolve the bonds. To understand why CO enhances the resolution in nc-AFM, we examined the
effect of the specimen on the CO molecular orbitals. We found that the 2σ state, localized on the O atom, is extended toward the specimen and is quite
sensitive to the details of the electrostatic field generated by the specimen. We believe this sensitivity, which is absent in an inert tip, is responsible for the
enhanced resolution of the CO functionalized nc-AFM tip.
BANGLIN CHEN, AX-1730, The University of Texas at San Antonio. FUNCTIONAL POROUS METAL-ORGANIC FRAMEWORKS FOR
RECOGNITION OF SMALL MOLECULES.
With the support of the Welch Foundation, in this grant year we published 29 papers in Nature Commun., J Am. Chem. Soc., Angew. Chem. Int. Ed.,
Energy Environ. Sci., Adv. Mater., Chem. Commun. and J. Mater. Chem. A etc. together with four accepted articles and two submitted manuscripts. The most
important progress is the realization of a unique microporous metal-organic framework with optimized pores for highly selective separation of C 2 H 2 /C 2 H 4
(Nature Commun. 2015, 6, 7328) and a hydrogen bonded organic framework for highly selective separation of C 2 H 2 /CO 2 (Angew. Chem. Int. Ed. 2015, 54,
574). We discovered the first example of two-photon responsive metal-organic frameworks (J. Am. Chem. Soc. 2015,137, 4026). Furthermore, we developed a
new type of metal-organic framework thermometer with high sensitivity (Adv. Mater. 2015, 27, 1420).
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Because of our leading status in this very active research field, we have been invited to write a series of review and perspective articles which have
been published in Chemical Society Reviews (2014, 43, 5657 and 2014, 43, 5618), and Energy Environ. Sci., (2014, 7, 2868) and classified as the Hot and
Highly cited papers by Thomson Reuters. My personal profile has been highlighted by Welch Foundation annual report in 2015. I would like to take this
opportunity to thank Welch Foundation for the generous and continuous support for my ongoing research.
CHUO CHEN, I-1596, The University of Texas Southwestern Medical Center. MECHANISTIC STUDIES ON THE VANADIUMCATALYZED C−H HYDROXYLATION REACTIONS.
In this extended grant period, we focused on expanding the synthetic utility of visible light through off-band irradiation. We previously reported
that visible light can activate diarylketones to catalyze C(sp3)–H fluorination at benzylic positions. We now show that the violet light (375-400 nm) generated
by a household compact fluorescent lamp (CFL) can activate acetophenone, a monoarylketone, to catalyze the fluorination of unactivated C(sp3)–H groups.
Acetophenone is a colorless oil that has only a trace amount of absorption above 375 nm (n→Π* transition (λ max ~325 nm). We demonstrated that CFLirradation (>375 nm) can effectively promote its photoexcitation. We further showed that certain classic UV-promoted photoreactions of monoarylketones and
enones/enals can also be induced by CFL-irradiation. For example, photolysis of cyclopentenone in 2-propanol gave the ethereal C–H abstraction/conjugate
addition product effectively.
ZHENG CHEN, AU-1731, The University of Texas Health Science Center at Houston. MOLECULAR MECHANISMS OF ACTION OF
CLOCK-MODULATING SMALL MOLECULES.
In the first study, we successfully identified protein targets of Nobiletin/CEM5 (NOB), a clock-enhancing polymethoxylated flavonoid showing
robust clock-dependent metabolic efficacy (He et. al., will resubmit in August). Several lines of evidence suggested a family of nuclear hormone receptors
RORs are direct targets of NOB. We conducted saturation binding experiments and measured Kd by Scatchard plots. Using competitive filter binding assays,
we showed that RORs directly interact with NOB, with Kd values in the range of 10-7 – 10-9, depending on isoforms. RORs play important roles in immunity,
circadian rhythms and metabolism, and our studies reveal a natural ligand for these key proteins. I consider this a breakthrough finding in our entire program,
which opens up new exciting venues for further biochemical and functional studies. In another study (Nohara et. al., 2015), we identified the master
transcription factors C/EBPs (both α and β) as cellular targets of NOB that play important regulatory roles in urea cycle gene expression and serum ammonia
levels. In particular, we identified key promoter elements on the gene encoding carbamoyl phosphate synthase I (CPS1). We are currently investigating a
possible molecular interaction between C/EBPs and RORs. Finally (Jeong et. al., in press), in our studies of NOB efficacy in CIock ∆19 heterozygous mutant
mice (Clk/+) that harbor a dominant negative version of the core clock component CLOCK, we serendipitously identified a novel posttranslational mechanism
of clock regulation, i.e., BMAL1 degradation via autophagy. Specifically, BMAL1, the heterodimerization partner of CLOCK, is subjected to both proteasomal
and autophagic degradation. Both degradation pathways are attenuated in Clk/+ mice, and the consequent elevation of BMAL1 levels and activities contributes
to improved glucose homeostasis.
ZHIJIAN J. CHEN, I-1389, The University of Texas Southwestern Medical Center. BIOCHEMICAL MECHANISM OF MAVS ACTIVATION
BY PRION-LIKE POLYMERIZATION.
MAVS is a mitochondrial membrane protein that plays a pivotal role in mediating innate immune responses to infections by RNA viruses. RNA
virus infection delivers viral RNA into the cytoplasm, which is detected by the cytosolic RNA sensor RIG-I. RIG-I then interacts with MAVS, causing a highly
robust, prion-like polymerization of MAVS on the mitochondrial outer membrane. The MAVS polymers then recruit the cytosolic signaling proteins TRAF2,
TRAF5 and TRAF6 to the mitochondrial surface. These TRAF proteins in turn activate the protein kinases IKK and TBK1 which activate NF- κB and IRF3,
respectively, to induce type-I interferons (IFNs) and other antiviral molecules. Our recent studies uncover a novel mechanism by which MAVS activates IRF3
to induce IFNs. We found that MAVS is phosphorylated by IKK and TBK1 at C-terminal residues that include a highly conserved pLxlS motif (where p
indicates hydrophilic residue and x denotes any amino acid). Phosphorylation of the serine residue within this motif allows MAVS to interact with a positively
charged surface of IRF3, thereby recruiting IRF3 for phosphorylation by TBK1. Remarkably, the pLxIS motif is conserved in several other adaptor proteins
involved in antiviral innate immunity, including STING, which mediates IFN induction by cytosolic DNA, and TRIF, which is an adaptor for certain Toll-like
receptors including TLR3 and TLR4. The serine residue in the pLxlS motif in STING and TRIF is also phosphorylated in response to stimulation of the
respective pathway, and point mutation of this serine abolishes IRF3 activation and IFN induction. These results reveal a unified mechanism by which MAVS,
STING and TRIF activate the interferon pathway, and explain why some stimuli such as TNFα and IL-1β can activate TBK1, but cannot lead to the
phosphorylation of IRF3 and induction of IFNs – TNFα and IL-1β do not engage MAVS, STING or TRIF as an adaptor. Phosphorylation of MAVS, STING
and TRIF provides a licensing mechanism for IRF3 phosphorylation by TBK1. thereby restricting IFN induction to those pathways that are important for
antimicrobial responses. This mechanism helps prevent inflammatory and autoimmune diseases because excessive interferons are toxic.
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CHENG-MING CHIANG, I-1805, The University of Texas Southwestern Medical Center. MECHANISTIC ACTION OF BET COMPOUND
INHIBITORS IN CANCER THERAPEUTICS.
For Objective I, we extended our previous finding that Hit-G and Hit-I compounds indeed regulate Brd4 binding to acetylated chromatin in a genespecific manner by further examining whether phosphorylation-dependent Brd4 binding to acetylated chromatin and to a sequence-specific DNA-binding
protein (e.g., p53 or HPV-encoded E2 protein) could be inhibited by Hit-C and Hit-I compounds in a sequential or concurrent manner. Using p300-acetylated
HeLa chromatin and purified recombinant HPV18 E2 protein for in vitro binding to recombinant wild-type and domain-specific deletion mutants of human
Brd4, we found that Hit-C apparently blocked phospho-Brd4 interaction first with E2 and then with acetylated chromatin. This result was also illustrated in
cell-based assays measuring E2 binding to its targeted chromatin that in turn regulates E2-dependent promoter activity.
For Objective II, we found that addition of Hit-C compound in the cell culture medium significantly inhibits E2-regulated MMP-9 gene expression,
which was simultaneously measured by chromatin immunoprecipitation (ChIP) for factor binding, by quantitative RT-PCR for RNA level, and by Western
blotting for protein expression. Interesting findings include direct E2 binding to an E2-binding site and indirect E2 regulation through AP-1- and NFκBbinding sites found in the human MMP-9 promoter-proximal region. Importantly, active forms of AP-1 (i.e., c-Jun rather than JunB and JunO) and NFκB (the
nuclear form rather than the cytoplasmic form) only bind their respective binding sites in differentiating, but not proliferating, human keratinocytes, further
illustrating the importance of factor switch and combinatorial regulation in eukaryotic transcription.
WAH CHIU, Q-1242, Baylor College of Medicine. STRUCTURAL STUDIES OF VIRUS BY Cryo-EM.
We had a very productive year both in terms of publications and new discoveries related to the enhancement of cryoEM as a reliable atomic
resolution structural biology tool, as well as uncovering structures of different viruses infecting bacteria, plants and animals in the context of the virus assembly
and host infection process. Our major findings included: (1) Demonstrating the feasibility of using the first generation of direct detector camera (DE12) for
obtaining a cryoEM map of Brome Mosaic Virus at 3.8Å resolution, and developing a new model validation protocol analogous to that used in X-ray
crystallography. (2) Unexpectedly discovering a new reovirus, Fako virus, collected from the southwest Cameroon by our collaborators. Its subnanometer
resolution cryoEM structure revealed it to have the most simplified capsid architecture and genome organization in this virus subfamily. This raised the issue
of the roles of various capsid proteins for the virus assembly and stability. (3) Resolving the structural organization of the portal protein complex machinery at
one of the twelve vertices of PRD1, a membrane-containing DNA bacteriophage, without imposing symmetry in the reconstruction. Comparing the structures
of mature, procapsid and mutant PRD1 particles led us to propose an assembly pathway for genome packaging in the PRD1 virion. (4) Solving the structure of
the lemon-shaped haloarchael virion by electron cryo-tomography. We found it to have a uniform tail but variable capsid structure among different virions.
This virus can be triggered to transform its shape to an empty helical tube, suggesting a genome release mechanism. (5) Resolving a 4.7 Å structure of marine
bacteriophage Syn5, with an unprecedented structural arrangement of three capsid proteins in an icosahedron. (6) Using a 9Å resolution cryoEM map of a
nematode-infecting virus to determine a 3.2 Å X-ray crystal structure resembling that of a plant virus.
YUH MIN CHOOK, I-1532, The University of Texas Southwestern Medical Center. MECHANISMS OF NUCLEAR EXPORT CARGO
DISSOCIATION.
Structural and biochemical studies of the Msn5-RanGTP-RanBP1 complex aims to explain the mechanism of nuclear export cargo dissociation, and
is an important prelude structure determination of Msn5-cargo-Ran complexes to define a new class of NES. We have purified Msn5, RanGTP and RanBP1
for Aim 1 of the proposal and shown that, unlike the exportin CRM1, which forms a stable and high affinity complex with RanGTP and RanBP1, Msn5 does
not form a ternary complex with RanGTP and RanBP1. These results suggest that Msn5 uses an entirely different mechanism of cargo dissociation than other
known exportins. We are currently investigating the role of a nucleoporin Nupi 59, which is found on the cytoplasmic fibrils of the nuclear pore complex
(NRC), in dissociating cargos from Msn5 upon its arrival to the cytoplasmic side of the NRC. We have expressed and purified multiple fragments of the large
nucleoporin to probe for interactions with Msn5. In Aim 2, we have successfully reconstituted several Msn5-Pho4-Ran complexes. We have purified various
fragments of cargo Pho4, and phosphorylated the proteins in vitro with kinase complex Pho80/Pho85. Msn5 will only bind to phosphorylated Pho4. Largescale assembly of Msn5-phospho-Pho4-Ran complexes is in progress for structure determination by X-ray crystallography. We will express and map the NESs
of other Msn5 cargos such as the transcription factor Crz1.
DAVID T. CHUANG, I-1286, The University of Texas Southwestern Medical Center. MITOCHONDRIAL SIGNALING BY REVERSIBLE
PHOSPHORYLATION.
To further improve the 1050 of PS-series pyruvate dehydrogenase kinase (PDK) inhibitors, we have used structure-based design targeting the
entrance region of the ATP-binding pocket in the PDK structures. We synthesized a new precursor PS-Br, which allows for expansion of the repertoire of new
PDK inhibitors. This was followed by the installation of different R groups to position 5 of the bicyclic isoindoline moiety using various coupling reagents (RNH 2 , R-OH, R-SH, R-COOR', and RCH 2 Br). One of the PS-Br derivatives PS46 shows IC 50 of 49 nM and K d of 20 nM, which are significantly better than
the previously reported PS10. Potential therapeutic effects of PS46 on lowering glucose levels and mitigating hepatic steatosis in animal models are in
progress.
In parallel to the above studies, we showed that treatment of Zucker obese rats with the more stable branched-chain keto acid dehydrogenase kinase
(BDK) inhibitor BT2 at 20 mg/kg/day for one week significantly improved glucose tolerance and reduced plasma insulin levels. The BT2 treatment also results
in lowering of circulating insulin and lactate. Based on these preliminary results, we will address: 1) the causal relationship between BCAA accumulation and
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insulin resistance, and 2) the molecular mechanism by which BDK inhibitors improve insulin sensitivity.
ABRAHAM CLEARFIELD, A-0673, Texas A&M University. METAL PHOSPHONATES AS CRYSTAL ENGINEERED SOLIDS AND
PLATFORMS FOR DRUG DELIVERY.
Our research moved in several directions during this past year. It centers about zirconium phosphate [Zr(HPO 4 ) 2 ·H 2 O, ZrP]. In collaboration with
Prof. Hong Liang, a Mechanical Engineer in the Materials Science Department, we have determined that incorporation of amines between the layers of ZrP
imparts lubricant properties to them. The addition of these particles to mineral oil lowers the viscosity and the nano-sheets are effective in friction reduction. In
a second program we have bonded ethoxysilyl groups to the external surfaces of nano-particle ZrP and affixed Wilkinson's catalyst, CIRh(PPh 3 ) 3 to the silane.
These particles were then used to hydrogenate I-dodecene. The reaction proceeded with unprecedented speed and the catalyst could be recovered and recycled
15 times with no loss of activity. This reaction is close to homogeneous catalysis but with the advantage of easy recovery of the catalyst. In a previous study
we had prepared a series of Metal-Organic Frameworks (MOFs) with flexible linkers. Having determined their crystal structures, a crystal of one of them was
mounted on the Berkeley synchrotron and X-ray data gathered as the crystal was subjected to increasing pressures. The structures were analyzed to show the
contortions of the compound as pressure was added. Upon return to ambient pressure the original structure was restored. An eminent theoretician, FrancoisXavier Coudert, carried out quantum mechanical calculations based upon our results. Not only did he validate our results but determined that a structural
transition involving a reversible proton transfer between a water molecule and the phosphate linker takes place. Progress has also been made in our medical
program. Our paper on intercalation of the anti-cancer drug molybdocene into ZrP and its effect on a tumor were submitted for publication in Journal of
Organometallic Chemistry. We have also been able to load the neurological drugs dopamine and carbonazepine within the layers of α-ZrP. Our plan for this
summer is to purchase naked mice to carry out in vivo results on breast cancer tumors with ZrP loaded anti-breast cancer drugs.
CECILIA CLEMENTI, C-1570, Rice University. MAPPING THE FREE ENERGY LANDSCAPE OF PROTEINS BY COMBINING
THEORY AND EXPERIMENT.
On the base of our previous results, we have developed a new approach to sample the configurational space of complex macromolecular systems.
The new method essentially combines our previously developed LSDMap algorithm with the ideas of the popular metadynamics sampling scheme.
Metadynamics speeds up the sampling of a high-dimensional system by biasing the dynamics away from regions that have already been visited. In order to
define these regions, the knowledge of a set of collective coordinates is required. This requirement is the main limitation of this method, as oftentimes the
choice of a good set of collective coordinates is not trivial, and the results depend on this choice. LSDMap provides a solution to this problem as it can extract
optimal collective coordinates directly from the data, without any a priori knowledge of this system. Combining the two approaches allow us to speed up the
sampling of molecular systems by several orders of magnitude. Moreover, by keeping track of the biases used in the dynamics, the sampling statistics can be
easily unbiased and the correct Boltzmann distribution is recovered. A publication on this approach is in preparation. In addition, in collaboration with F. Noe
from the FU of Berlin, Germany, we have started to combine our adaptive sampling approaches with the Markov State Models methodology. One publication
is in preparation and one has been submitted.
We are also applying these methodologies to several systems. We have studied the functional dynamics of the Photoactive Yellow Protein (one
paper published), the anomalous folding process of the proteins in the spectrin family (one paper in preparation), and the effect of energy heterogeneity on the
folding of several single domain proteins (one paper in preparation). In addition, in collaboration with M. Meuwly from U Basel, Switzerland, we have studied
O2 migration in truncated hemoglobin (one paper published).
MELANIE H. COBB, I-1243, The University of Texas Southwestern Medical Center. REGULATORY AND CATALYTIC PROPERTIES OF
MAP KINASE CASCADES.
We have completed the structure of an ERK2 mutant associated with human cancers. The mutation disrupts the docking site on ERK2 for protein
substrates. The mutant also dimerizes less well with wild type ERK2 and homodimerizes poorly. These findings again support the idea that there is
communication between the ERK2 dimer interface and the substrate docking site. The C-terminal domain and activation loop are less ordered. The activation
loop is no longer bound to the C-terminal domain, as it is in the low activity wild type structure. This observation supports the conclusion that the docking site
and the activation loop are energetically coupled. The released activation loop may increase the ability of ERK2 to auto-activate, but thus far we find no
evidence of increased activity in cells. We have also evaluated ERK2 activation loop plasticity by studying the effect of phosphorylation of T188 of ERK2 on
its activity and DNA binding. This residue lies in the P+1 pocket which binds the residue immediately after the phosphorylation site in kinase substrates. This
residue is highly conserved among the protein kinases and this threonine interacts with the catalytic base in some kinase crystal structures. This protein has low
kinase activity but the pT188 form of ERK2 binds in vitro to oligonucleotides from several gene promoters better than unphosphorylated ERK2. Binding of
ERK2 phosphorylated on the activating residues, Y185 and T183, is roughly equivalent. We have developed a gel shift assay that is semi-quantitative and
estimate the Kd for ERK binding to be in the range of 50-100 nM, in the same range as the average concentration of ERK1/2 in cells.
For Aim 3, we are making WNK1 peptides to identify the smallest that binds the p85 cSH2 for structural analysis.
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JEFFERY L. COFFER, P-1212, Texas Christian University. HOLLOW SEMICONDUCTOR NANOTUBES: STRUCTURAL AND
COMPOSITIONAL CONTROL.
Our recent efforts on this project cover two distinct areas. The first involves investigations into the range of surface functionalities that can be
covalently attached to silicon nanotubes (SiNTs), with concomitant modification of associated physico-chemical properties. Use of alkoxide-coupling
chemistry provides facile entry to a range of moieties; for example, aminopropyltriethoxysilane (APTES) has been employed as a linker, whereby the siloxy
species covalently binds to surface silicon atoms of the nanotube, and the amino terminus is exposed and available for conjugation with a fluorescent probe
molecule such as Alexa Fluor 594 (red emission) or fluorescein isothiocyanate (green emission). Subsequent quantitative mapping experiments suggest a
uniform surface coverage of 1 probe molecule per 1 nm2 on the nanotube surface. These amine-terminated nanotube surfaces also provide ready electrostatic
binding to complementary-charged macromolecules such as DNA oligomers; additional experiments investigating the properties of such structures with more
complex surface species are now underway.
The second area of emphasis involves magnetic relaxometry measurements of superparagmagnetic iron oxide nanocrystals infiltrated into hollow
silicon nanotubes of varying wall thickness. For such structures, both longitudinal r 1 and transverse r 2 in both water and PBS at 37 °C were evaluated. The
r 2 /r 1 ratios for are higher than free Fe 3 O 4 NPs in solution; Fe 3 O 4 NPs confined inside SiNTs increase significantly T 2 due to the confinement of a relatively
high density of Fe 3 O 4 NPs in a restricted volume. For such samples in water, T 2 relaxivity increases as the SiNTs shell thickness increases, as D (diffusivity)
is assumed to dominate the relaxation mechanism (1/T 2 α l/D). Such experiments confirm the ability of the SiNT cavity to significantly alter physical
properties of encapsulated species such as these magnetic nanocrystals.
DON M. COLTART, E-1806, University of Houston. NEW CATALYTIC ASYMMETRIC CARBON-CARBON BOND FORMING
METHODS.
The focus of the grant proposal in question is the development of new catalytic asymmetric methods using aza- and nitrosoalkene substrates. We
have found that the simple combination of Grignard reagents – the most readily available and common of all organometallic reagents – and α-epoxy Nsulfonyl hydrazones results in the highly (up to >25:1) syn-selective formation of β-hydroxy N-sulfonyl hydrazones having up to all-carbon a-quaternary
centers. This transformation is remarkable in its ability to incorporate an unprecedented range of carbon-based substituents, including 1°, 2°, and 3° alkyl,
alkenyl, aryl, allenyl, and alkynyl. This has not previously been possible via a single method in the context of α-carbonyl-based functionalization. Subsequent
hydrolysis of the β-hydroxy N-sulfonyl hydrazone products produces the corresponding β-hydroxy ketones. In addition to hydrolysis, the β-hydroxy Nsulfonyl hydrazone products are poised to undergo numerous different known synthetic transformations via well-established chemistry, giving rise to a wide
array of useful structures that are of considerable value in the synthesis of natural products. A manuscript describing our preliminary data on this project has
been accepted for publication in Nature Chemistry.
We are currently working to extend the above chemistry to α-aziridine hydrazones, and have promising preliminary results. We have established for
the first time that such systems can be converted to 1-amido-2-azoalkenes in a manner analogous to the initial steps of the Eschenmoser-Tanabe (ET)
fragmentation of α-epoxy N-sulfonyl hydrazones. However, unlike in the ET fragmentation, we have trapped the intermediates with various carbon based
nucleophiles, thereby providing fundamentally new and stereocontrolled approach to chiral nitrogen heterocycles having all sp3-hybridized ring carbons, and
up to all carbon quaternary centers. Due to the present limitations associated with their synthesis, the potential of chiral nitrogen heterocycles in drug
development has yet to be fully realized. We anticipate that the new transformation we are developing will, therefore, prove to be valuable.
NICHOLAS K. CONRAD, I-1732, The University of Texas Southwestern Medical Center. BIOCHEMICAL ANALYSIS OF A NUCLEAR
POLY(A)-DEPENDENT RNA DECAY PATHWAY.
In the nucleus of mammalian cells, RNAs are subject to degradation at nearly every step of gene expression. Despite their impact on gene
expression, the mechanisms that cells use to degrade nuclear RNAs and the regulation of these pathways remains poorly defined. During our previous
reporting period, we published the definition of a poly(A) tail-dependent decay pathway dedicated to the degradation of nuclear polyadenylated transcripts
(Bresson and Conrad, 2013). We currently have a paper under review (PLoS Genetics) that further defines the cellular targets of this pathway and also
solidifies the role of the canonical poly(A) polymerases, PAPα and PAPγ, in this decay pathway, which we dubbed PPD, for PABPN1 and PAPα/γ-mediated
RNA decay. In addition, we recently investigated a potential role for the mRNA export factor, REF/Aly in nuclear RNA decay. These studies led to the
surprising revelation that depletion of REF/Aly decreases transcription levels of specific RNAs. This work was published in Nucleic Acids Research (Stubbs
and Conrad, 2015). Despite significant efforts, we have yet to be able to successfully reconstitute this decay pathway in vitro. In the upcoming year, we will
continue our attempts to define this pathway in vitro and to tease apart the roles of PAPα/γ, PABPN1, and the exosome in nuclear RNA decay. We are
particularly interested to examine the role of hyperadenylation in nuclear decay and the control of the pathway by other nuclear factors involved in splicing and
pre-mRNA export. Finally, we now have evidence that PPD is important for restricting gene expression of the Kaposi's sarcoma-associated herpes virus, so we
will further explore the connections between PPD and viral gene expression.
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LYDIA M. CONTRERAS, F-1756, The University of Texas at Austin. IN VIVO STRUCTURE CHARACTERIZATION OF CATALYTIC
RNAs BY FLUORESCENCE.
I. Extended use of our fluorescence-based assay to characterization of another important RNA regulator within the carbon storage system that is
critical for bacterial pathogenesis (CsrB). Given that this RNA is highly structurally complex (i.e. with 18 binding sites), our approach has been used to
determine differential accessibility for local regions of csrB and assess their individual contributions to their function.
II. Demonstration that genomic libraries of factors that affect RNA folding can be screened using fluorescence oligonucleotide hybridization. We
have profiled the gI intron in vivo in both wild-type and in an stpA mutant strain; and have confirmed that the stpA chaperone influences gI intron folding, as
previously reported in vitro. We are currently analyzing results from a generated a transposon library to find other factors that affect folding in vivo.
III. Demonstration of the ability to capture structural changes that result from posttranscriptional modifications and to assay these in the context of
native levels of RNA expression. Using a tRNA model, we have established a system to study the role of the universal pseudouridylation at position 55 on the
tRNA structure. We have also demonstrated the ability to study native levels with the optimized system.
IV. Showed early promise for high-throughput capabilities with early control experiments. We first re-designed our constructs via Golden Gate
cloning to be able to rapidly synthesize a large number of probes to assay different local structural regions. We have also designed a high-throughput construct
that exploits control of transcriptional elongation as a measure of structural accessibility. We showed through Northern blotting that transcription elongation
(transcript size) correlates to accessibility.
V. Contributed fundamental understanding to principles of the role of structural accessibility in RNA targeting. We derived a biophysical model for
this work (submitted for publication).
DAVID R. COREY, I-1244, The University of Texas Southwestern Medical Center. RECOGNITION OF DNA BY SYNTHETIC OLIGOMERS.
During the past year we have made substantial progress on both new and existing projects that focus on using synthetic oligonucleotides to
manipulate transcription and splicing.
1) To identify new targets for regulating gene expression we developed a more efficient method for RNA sequencing that allows us to detect
nuclear RNA sequences that are bound to Argonaute 2 (AGO2). AGO2 is the key protein component of the RNAi machinery, and by localizing its binding
sites with nuclear RNA helps identify sites where regulation might occur. Our data reveals many AGO2 binding sites at gene promoters and exon/intron
junctions, suggesting a role for the RNAi machinery in controlling transcription and splicing respectively.
2) We have previously shown that synthetic chemically modified single-stranded silencing RNAs (ss-siRNAs) can inhibit gene translation. Even
though these compounds are single stranded rather than double stranded, they are able to function through the RNAi pathway. We have now observed that
these compounds can target exon/intron junctions and induce alternative splicing. This work provides another example of how RNAi can be used to alter gene
expression in mammalian cell nuclei.
3) We have completed analysis by mass spectrometry and experimental validation of the protein partners for AGO2 in cell nuclei. We find that key
protein interactions are conserved between nuclei and cytoplasm. Interacting partners include AGO3 and all three GW182 paralogs. This study is further
evidence that the mechanism of RNAi in mammalian cell nuclei will resemble RNAi in the cytoplasm. Our mass spectrometry investigated binding partners of
both endogenous AGO2 and FLAG-tagged AGO2. By comparing results from two different isolation strategies, we are introducing a crosschecking protocol
that should prove generally useful for prioritizing candidate proteins revealed during mass spectrometry.
ANTHONY COZZOLINO, D-1838, Texas Tech University. PHOTOISOMERIZABLE LIGANDS FOR LIGHT HARVESTING BY
TRANSITION METAL COMPLEXES.
The proposal for this grant outlined the following objectives for 2014-2017: 1) synthesis of photoswitchable ligands, 2) metallation of ligands, 3)
photophysical and electrochemical studies, 4) reactivity studies and 5) computational modeling of these systems. The last year has seen progress towards a
number of these goals. We have prepared two photoswitchable carboxanuidine ligands (A and B - groups participating in electrocyclization are depicted in
bold).
Considerable effort was devoted to developing scalable and adaptable synthetic approaches for A and B. The photophysical properties, the acid/base
properties and the electrochemical properties are being determined and this is the subject matter of a planned paper on this material. Three additional
photoswitchable ligands are in various stages of synthesis and metallation studies have begun on A and B with first-row transition metals. Studies of these
complexes are expected to yield additional manuscripts.
Concurrent with the synthetic forays, density functional theory is being used to shed light on the electronic properties of these and other planned
ligands in both of their isomeric states. This is also being extended to hypothetical coordination complexes and will be the subject matter of a future
manuscript.
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LUIS G. CUELLO, BI-1757, Texas Tech University Health Science Center. CRYSTALLOGRAPHIC AND FUNCTIONAL STUDIES IN KcsAKv CHANNEL CHIMERAS THAT DIFFER IN C-TYPE INACTIVATION PROPERTIES.
During this grant year, we have continued our effort to elucidate the molecular basis of the structural changes associated to C-type inactivation
within the Kv channels selectivity filter (SF). To accomplish this goal, we have solved the structure of a KcsA-Kv channel chimera (solved last year) in which
the channel SF resembles the one found in Kv channel in different alkali metal ions. Initially, we have obtained high-resolution diffracting crystal in sodium
ions. Currently, we are pursuing rubidium, cesium and thallium containing structures. Additionally, we are including a phenylalanine residue at the position 67
of this chimera channel, which usually is a tryptophan. It is very well known that in the Shaker potassium channel, a phenylalanine at the equivalent position
W434F yield a channel constitutively C-type inactivated but the molecular basis of this process have remained unknown for almost three decades. We attempt
to provide a structural explanation for this peculiar behavior using this back door strategy.
A concomitant electrophysiological characterization of this KcsA-Kv chimeric channel is an ongoing part of this project and during this past year
we have expanded this study in the presence of different permeant ions. We have finished and polished the experimental results for several scientific articles
that will be submitted during the second half of the year 2015 and the first half of the year 2016.
PENGCHENG DAI, C-1839, Rice Univesity. SPIN DYNAMICS IN SINGLE MOLECULAR MAGNETS.
During the current grant year, our group published ten papers describing our progress in studying spin dynamics in iron based high-temperature
superconductors. This include the discovery of spin nematic phase in Ni-doped BaFe 2 As 2 iron pnictides published in Science, and the discovery of an avoided
quantum critical point in P-doped BaFe 2 As 2 published in Physical Review Letters. In addition, the PI has a long review article accepted by Reviews of Modern
Physics describing recent progress in the field. In the following, we list the entire published paper with Welch support acknowledged.
KEVIN N. DALBY, F-1390, The University of Texas at Austin. TARGETING MELK FOR CANCER THERAPY.
Our preliminary results and recent findings suggest that MELK is an important therapeutic target for Triple Negative Breast Cancer, we embarked
on a program to develop MELK-selective inhibitors. Overexpression of MELK (residues 2-340) in Escherichia coli and subsequent MELK purification
facilitated the development of a robust screening assay. This allowed the identification of several MELK inhibitors from a library of drug-like kinase
inhibitors. We verified their mechanism of inhibition following resynthesis and enzymatic analysis. Recently, the structure of the catalytic domain of human
MELK was reported. We have purified the human form suitable for structural analysis. We have already embarked on a medicinal chemistry program and
improved on the potency of a hit by more than 100-fold through the discovery of MELK-In-7 (K i =350±100 pM) and MELK-In-8 (K i =12±1 nM). These
inhibitors exhibited significant cytotoxicity (IC 50 1.1-2.5 µM) against HCC70, BT-549, and MDA-MB-231 breast cancer cells, but MELK-In-7 had no activity
against non-invasive, non-tumorigenic MCF-10A human breast epithelial cells and low activity against SUM-159 low-MELK-expressing cells, indicating its
specificity for MELK-overexpressing cancer cells. Treatment of HCC70 and BT-549 cells with MELK-In-7 reduced mammosphere formation, migration, and
invasion. Furthermore, MELK-In-7 reduced CD24-/CD44+ subpopulations and ALDH activity in HCC70 cells, further confirming that MELK promotes selfrenewal and maintenance of CSCs in vitro. Because we have potent lead MELK inhibitors (K i =390 pm), as well as highly purified MELK protein, we are well
positioned to embark on a program of structure-based drug design to obtain highly potent (picomolar) and selective MELK inhibitors and test them in
preclinical models.
GAUDENZ DANUSER, I-1840, The University of Texas Southwestern Medical Center. PROBING ONCOGENIC FUNCTIONS OF
VIMENTIN FILAMENTS BY SMALL MOLECULE SCREENS.
The unique aspect of the proposed screen is the use of high-resolution imaging and advanced computational image analysis for identifying
compounds with 'non-trivial' effects (i.e. network organization as opposed to just disassembly) on the vimentin cytoskeleton. To this end, we devoted much
effort to combining high-resolution imaging in the 384-well format of the compound library. There were numerous unexpected hurdles, most importantly a
mechanical incompatibility of the plate with objective lens and aberrations associated with imperfections in the cover glass of the plates. Both issues are
peculiar to our novel use of high-resolution optics and thus have never been dealt with in the screening facility. Dr. Zhenweng Zhang did a remarkable job in
engineering special sample holders and software for image acquisition that conquer these problems. We have concluded several pilot screens with positive
controls and are now prepared to run the 8K compound screen.
In parallel we validated our network analysis software based on the positive controls. We learned that for robust identification of compounds with a
significant effect it will be necessary to perform a multi-parametric approach, i.e. no single parameter of the network organization is sensitive enough to
identify true compound effects at a minimal rate of false positives. We have written software that extracts ~30 parameters from the vimentin network and
combines them in a voting scheme to generate a z-score for compound identification. Based on this result we have received green light from the facility to
perform the screen. Thus, we will reach the goal for year one with a delay of three to four months. Our research plan for year two has built-in time reserves for
unexpected technical hurdles. Thus, no change from the original time plan is necessary.
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DONALD J. DARENSBOURG, A-0923, Texas A&M University. DESIGN AND REACTIVITY STUDIES OF METAL CATALYSTS FOR
THE PRODUCTION OF POLYCARBONATES FROM NOVEL OXIRANES AND CARBON DIOXIDE.
Common CO 2 -based polycarbonates are known to be highly hydrophobic, and this "inert" property makes them difficult for the covalent
immobilization of bioactive molecules. A practical method for modifying polymers is to introduce various functional groups that permit decoration of polymer
chains with bioactive substances. In this report, CO 2 -based poly(2-vinyloxirane carbonate) (PVIC) with more than 99% carbonate linkages is isolated from the
CO 2 /2-vinyloxirane alternating copolymerization catalyzed by the bifunctional catalyst [(1R,2R)-SalenCo(III)(DNP) 2 ] (2) (DNP = 2,4-dinitrophenolate)
bearing a quaternary ammonium salt on the ligand framework. It was also observed that the presence of propylene oxide significantly activates 2-vinyloxirane
for incorporation into the polymer chain, as well as inhibits the formation of cyclic carbonate in the terpolymerization process. DSC studies demonstrate that
the glass transition temperature (T g ) decreases with the increase in the content of vinyl groups in the polycarbonate. By way of thiol-ene coupling, showing
mainly "click" characteristics and nearly quantitative yields, amphiphilic polycarbonates (PVIC-OH and PVIC-COOH) with multiple hydroxy or carboxy
functionalities have been prepared, providing suitable reactivities for further modifications (ring-opening of L-aspartic acid anhydride hydrochloride salt and
deprotonation by aqueous ammonium hydroxide (NH 4 OH (aq) )) to successfully isolate the water-soluble CO 2 -based polycarbonate PVIC-COONH 4 , and the
PVIC-OH-Asp polymer which shows particles dispersed in water with a hydrodynamic diameter D n = 32.2 ± 8.8 nm. It is presumed that this emerging class
of amphiphilic/water-soluble polycarbonates could embody a powerful platform for bio- and drug conjugation. In contrast to lower T g s of PVIC, P(VIC-coPC), PVIC-OH and PVIC-COOH, the polycarbonates PVIC-OH-Asp and PVIC-COONH 4 show higher T g s as a consequence of their intrinsic ionic
property (ammonium salts).
MARCETTA Y. DARENSBOURG, A-0924, Texas A&M University. SYNTHETIC ANALOGUES AND REACTIVITY STUDIES OF IRON,
NICKEL, AND ZINC BIOMIMETIC COMPLEXES CONTAINING HISTIDINE, CYSTEINE, AND NITRIC OXIDE AS LIGANDS.
The presence of N 2 S 2 binding sites in proteins, derived from a Cys-X-Cys tripeptide motif and involving S-based reactivity towards exogeneous
metals, has provided inspiration for the study of metallodithiolates as a unique class of ligands. Our work in this area (> 40 publications in last two decades)
was incorporated into a substantial Chemical Reviews article with > 200 references. The range of structural forms possible is represented in the C.R. TOG
graphic shown at right. Not shown are dinitrosyl iron acceptors which are proving to be excellent structural, spectroscopic, and electrochemical reporters and
diagnostics of the metal lodithiolate ligands. An Accounts of Chemical Research article (M-24X) gives opportunity to place our work in this developing area of
bioinorganic chemistry, which focuses on Fe(NO) 2 as a redox active unit, as well as the potential for this moiety to be involved in a) the stabilization of NO in
important physiological processes, and b) the development of derivatives as NO delivery drugs. In addition to demonstrating the interplay of iron, NO, and 5thiolate ligand redox processes the Fe(NO) 2 unit figures prominently in development of new diiron hydrogenase, [FeFe]-H 2 ase active site functional models
(published in the last reporting period and ongoing). Other work inspired by [FeFe]-H 2 ase involved important collaborations where we explored the potential
of these unique coordination sites to induce other reactivities such as C-H bond activation and O 2 uptake. Both of these works explore the effect of pendant
amines built into second coordination spheres, giving us, along with fundamental studies, a better understanding of Nature's selection of the unique dithiolate
cofactor in the [FeFe]-H 2 ase active site.
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OLAFS DAUGULIS, E-1571, University of Houston. NEW METHODS FOR CARBON-HYDROGEN BOND FUNCTIONALIZATION.
1. We have developed series of reactions that allow for cobalt-catalyzed, aminoquinoline and picolinamide-directed functionalization of sp2 C-H
bonds. Specifically, we have shown that aminoquinoline benzamides can be coupled with alkynes, alkenes, and carbon monoxide by employing Co(acac) 2 or
Co(OAc) 2 catalysts, Mn(OAc) 2 or Mn(OAc) 3 co-catalysts, and oxygen (from air) as a terminal oxidant. The method shows excellent functional group
tolerance and unusually general scope for alkyne and alkene coupling partners. Furthermore, such reactions have previously required rhodium catalysts.
2. We have prepared porous non-covalent organic frameworks characterized by excellent thermal stability, high porosities, and modular synthesis.
The building blocks for these materials have been synthesized by employing C-H bond functionalization procedures developed in our lab. Crystals of this
framework adsorb hydrocarbons, as well as ozone-depleting CFCs and fluorocarbons with weight capacities of up to 75%.
3. Carbon-hydrogen bond functionalization methodologies developed in our group were used for the synthesis of unusual ligands for transition
metal-catalyzed olefin polymerization. Specifically, neutral nickel methyl complexes incorporating 2,8-diarylnaphthyl groups have been synthesized and
characterized. These salicylaldiminato nickel systems are exceptionally active neutral nickel single component catalysts for the polymerization of ethylene
capable of producing lightly branched ultrahigh-molecular-weight polyethylene (UHMWPE). Notably, these complexes are among very few late transition
metal catalysts producing UHMWPE. Furthermore, cationic Pd(II) catalysts incorporating bulky 8-p-tolylnaphthyl substituted diimine ligands have been
synthesized and investigated for ethylene polymerization and ethylene/methyl acrylate copolymerization. Homopolymerization of ethylene at room
temperature resulted in branched polyethylene with narrow M w /M n values, indicative of a living polymerization. A mechanistic study revealed that the catalyst
resting state was an alkyl olefin complex and that the turnover-limiting step was migratory insertion. Our mechanistic data clearly demonstrate that axial
shielding by the capping tolyl groups is far more effective than shielding achieved by the ortho-isopropyl groups in classical Brookhart-type catalysts.
JEF K. DE BRABANDER, I-1422, The University of Texas Southwestern Medical Center. NOVEL HETEROCYCLIZATIONS FOR
NATURAL PRODUCT SYNTHESIS.
During the past grant year, we have continued to make progress in the area of heterocycle synthesis. Our methodology for the synthesis of 2substituted dihydroquinoxalinones via a copper-catalyzed N-arylation of unprotected alpha amino acids with 2-iodoanilines has now been published. In the
area of natural product synthesis and biological activity, we have a manuscript accepted for publication related to the in vivo anticancer efficacy of our totally
synthetic natural product peloruside A. Finally, we have made very significant progress towards a total synthesis of the novel marine bacteria-derived natural
product termed Mangrolide A. Mangrolide possesses potent gram-negative selective antibacterial activity. Its structure consists of an 18-membered
macrolactone decorated with an unusual disaccharide. Mechanism of action studies revealed that mangrolide interferes with the ribosomal proofreading
process, leading to an increased rate of error in protein synthesis. This is the first example of a macrolide antibiotic displaying the mechanism of action
found for aminoglycosides. Because we established mangrolide not to by nephrotoxic, we are optimistic that it will represent a valuable new alternative to
aminoglycosides for the treatment of clinically relevant gram-negative infections. We have synthesized several diastereomers of the mangrolide aglycone and
the mangrolide disaccharide fragment, leading to a full structural and stereochemical assignment. We are poised to explore efficient glycosidations strategies
for the synthesis of mangrolide and disaccharide analogs during the next grant year.
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RALPH J. DEBERARDINIS, I-1733, The University of Texas Southwestern Medical Center. GLUTAMINE-DEPENDENT REDUCTIVE
CARBOXYLATION: A METABOLIC ACHILLES' HEEL IN CANCER.
Aim 1: We identified three new contexts in which glutamine-dependent reductive carboxylation (GDRC) arises and enables cells to maintain
precursor pools for growth. In the first, we demonstrated that silencing the enzyme pyruvate dehydrogenase (PDH) induces a cytosolic GDRC flux that enables
cells to maintain lipid synthesis and proliferation (Rajagopalan et al, in press). In the second, we determined that mutation of the LIPT1 gene encoding
lipoyltransferase-1 an enzyme required for the activation of PDH and several other enzymes, induces a large gain in GDRC activity in cancer cells; we
identified human patients with constitutive loss of this enzyme and are now trying to understand whether GDRC serves an adaptive function in cells from these
patients. Third, we demonstrated that detachment of cancer cells from a matrix induces a cytosolic GDRC mediated by isocitrate dehydrogenase-1 (IDH1).
Strikingly, IDH1 is dispensable for cell growth as long as the cells are attached to a solid matrix. In the matrix detached state, genetic deletion of IDH1 limits
cell growth through a mechanism that involves a large increase in mitochondrial reactive oxygen species. We are now revising a manuscript reporting these
findings for the journal Nature.
Aim 2: The last progress report included the observation that lung cancer cell lines with mutations in EGFR contain unusually high levels of the
GDRC pathway, whereas this pathway is not elevated in cells with other lung cancer driver mutations (e.g. KRAS, PIK3CA, etc). We have now confirmed that
multiple inhibitors of the EGFR signaling pathway are toxic to cells with GDRC. We are studying the mechanism that links EGFR signaling to GDRC. We
also obtained a novel IDH1 inhibitor through collaboration with GlaxoSmith Kline. We used this compound to demonstrate that inhibiting IDH1-mediated
GDRC enhances mitochondrial reactive oxygen species and limits cell growth in the matrix-detached state.
GEORGE N. DEMARTINO, I-1500, The University of Texas Southwestern Medical Center. REGULATION OF PROTEASOME FUNCTION
BY REVERSIBLE SUMOYLATION.
In the previous progress report we described the successful in vitro modification of 26S proteasome by SUMOylation and characterization of the
corresponding inhibitory effects of this modification on proteasome activity. During the past year, we have demonstrated that SENP1 deSUMOylates the
proteasome by removing SUMO from the Rpt2 subunit of the PA700 regulatory complex. This action restores proteasome activity to normal levels, as
measured by the hydrolysis of short model peptides and by the hydrolysis of a model polyubiquitylated protein, (Ub)n-Sic. SENP1 also restores the SUMOinhibited ATPase activity of 26S to normal levels. These findings are consistent with and support our hypothesis that SUMOylation negatively regulates
proteasome function and that SENP1 reverses this effect.
During the past year we have also begun to characterize the action of 26S proteasome on mixed SUMOylated/polyubiqutiylated protein substrates,
as required for analysis of the effects of SENP1 on these substrates. As expected, in vitro production of these substrates in amounts and purity required for
biochemical analysis has been technically challenging. Nevertheless, we have made steady progress and anticipate final success. First, we have engineered a
SUMO consensus site into the C-terminus of Sic and have used SUMO E1, Ubc9, and SUMO to achieve in vitro modification of Sic. Although we are still
completing analysis of purified SUMOylated Sic, we believe that the modification consists of short polySUMO chains. As expected, this substrate is not
degraded by 26S. We are currently subjecting this protein to in vitro ubiquityation reactions to create mixed SUMO/ubiquitin-modified Sic for use in
proteasome degradation assays. We expect that considerable effort will be required to optimize conditions for generation of this substrate, but we are confident
of success. After production and characterization, this protein will be used as a model substrate to test the main hypothesis of the proposal and the role of
SENPI.
As reported last year, we made the unexpected discovery that PI31 (PSMF-1) blocks proteasome SUMOylation. We have used CRISPR/Cas9 to
create a HAP1 cell line that lacks PI31. We will use these cells to test the physiologic significance of this effect and as a possible alternative method of
manipulating proteasomal SUMOylation. These studies should provide additional insight for the role of SUMOylation on proteasome function and on the
currently uncertain physiologic functions of PI31.
H. V. RASIKA DIAS, Y-1289, The University of Texas at Arlington. METAL COMPLEXES OF FLUORINATED LIGANDS.
We are exploring group 11 and 12 element chemistry using highly fluorinated ligand versions of tris(pyrazolyl)borates and pyrazolates or weakly
coordinating counter-anions like [SbF 6 ]ˉ. Metal adducts of these "Teflon coated" ligands and weakly coordinating anions show unusually high thermal and air
stability and very interesting chemical reactivity not usually seen with the related non-fluorinated analogs. During this project period, we reported the synthesis
of tris(pyrazolyl)borate ligand supported zinc(II) isocyanide and nitrile adducts and a novel zinc(II) catalyzed carbon-halogen bond activation process via
carbene insertion. We also uncovered the zinc mediated hydrocarbon functionalization chemistry. Fluorinated pyrazoles were used in the synthesis of acidic
copper pyrazolates. These copper pyrazolates show π-acid/π-base chemistry with arenes like benzene. Several interesting sandwich-structures were discovered
and reported. These π-acid/π-base adducts are also luminescent. Use of carbon nanotubes in this chemistry was also explored, which led to a new synthesis for
nano-onions. The coordination chemistry of N-heterocyclic carbine-phosphinidene was investigated using Cu, Ag and Au halides. This study led to a series of
halide bridged poly-metallic molecules. Group 11 trends were also reported.
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MICHAEL R. DIEHL, C-1625, Rice University. ACTIVATED SPATIAL REGULATION OF INTRACELLULAR CHEMISTRY.
Gaining chemical control over the spatial and dynamic properties of signaling networks is a daunting challenge that requires new abilities to define
physical and chemical interactions among multiple signaling molecules and organelles, homogeneously, within a pollution of mammalian cells. To this end, we
have generated mammalian cell lines that now possess genomic integration sites called 'landing pads' at specific loci within their genome. Inserted using
CRIPSR-cas methods, these sites help optimize the homogeneity of protein expression by leveraging the locus specific integration of multi-component,
synthetic gene circuits to control copy number and ratio of multiple genes as well as their epigenetic environment. Our landing pads contain logic elements that
report successful genomic integration and help expedite experimental analyses. To facilitate controlled biophysical analyses of organelle - protein coupling,
organelle mobility, and their impact on signaling responses, we have generated multi-gene constructs supporting the simultaneous visualization of
peroxisomes, the endoplasmic reticulum, microtubules and actin networks within the same cells. These constructs also provide abilities to regulate
peroxisomes' size and confinement microtubule via systematic tuning of microtubule bundling. While enhancing abilities to manipulate the targeting of
proteins to organelles, the development of these new gene systems has opened the doors for new analyses of how interactions among the same and different
organelles, and between organelles and their filament tracks impact organelle biogenesis; an important key to harnessing organelles as synthetic tools in living
cells.
GUANGBIN DONG, F-1781, The University of Texas at Austin. SITE-SELECTIVE C–H BOND FUNCTIONALIZATION.
(A) In search for alcohol-directed C-H functionalizations, we first developed A Pd-catalyzed ortho-acetoxylation of masked benzyl alcohols to
synthesize various 2-hydroxyalkylphenol derivatives (Eq a). Two strategies were demonstrated to remove the directing group through N–O and C–O bond
cleavages.
(B) We also developed a strategy that directly installs a sulfonyloxyl group at a β-C–H bond of a masked alcohol and subsequently employs S N 2
reactions to prepare various derivatives (Eq b). Substitution reactions with carbon, nitrogen, oxygen and other nucleophiles then leads to diverse
functionalization that may help to streamline the synthesis of complex analogues for drug discovery.
(C) We further discovered a highly meta-selective C–H arylation using simple tertiary amines as the directing group. This method takes advantages
of Pd/norbornene catalysis offering a distinct strategy to control the site-selectivity (Eq c).
IVÁN D'ORSO, I-1782, The University of Texas Southwestern Medical Center. COOPERATIVE ASSEMBLY OF HIV TRANSCRIPTION
ELONGATION COMPLEXES.
The transcriptional program of HIV relies on the activity of cellular (NF-κB) and viral (HIV Tat) transcription activators, which recruit the
elongation factor P-TEFb to the HIV promoter to phosphorylate RNA Polymerase II (Pol II). We previously found that P-TEFb is recruited as part of the
inhibitory 7SK snRNP complex, which inactivates its kinase activity. However, it has long been unclear how the 7SK snRNP complex is recruited to the
promoter and what is the function of this recruitment step. Using a proteomics approach of the 7SK snRNP complex we found that the KAP1/TRIM28 protein
tethers the inhibitory complex to the promoter. Loss of KAP1 blocks 7SK snRNP recruitment to the promoter and abolishes the induction of the HIV genome
in response to induction stimuli (TNF). Interestingly, we demonstrate that NF-κB (but not HIV Tat) functions in a KAP1-dependent manner, thus revealing
unique activation strategies by the cellular and viral activators.
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Importantly, we showed that localized placement of the 7SK snRNP to promoters allows for rapid kinetics of transcription activation and robust
stimulation by NF-κB in response to TNF. While the loss of KAP1 does not alter the interaction between NF-κB and the promoter, it delays the kinetics of PTEFb recruitment and Pol II pause release in response to stimuli. We propose a model whereby the localized recruitment of an inactive, but primed, P-TEFb
kinase to the HIV promoter is key for the rapid kinetics of inducible gene expression. Our findings provide a functional explanation for 7SK snRNP
recruitment to promoters and represent a major step towards understanding the mechanisms that govern rapid and efficient transcriptional pause release at
primary response genes like HIV.
MICHAEL DOWNER, F-1038, The University of Texas at Austin. FEMTOSECOND NONLINEAR SPECTROSCOPY OF COLUMN IV
NANO-INTERFACE CHEMISTRY.
Our Welch-sponsored research focuses on characterizing bond structure and chemical interactions at nano-interfaces using noninvasive optical
probes. Two collaborations with colleagues in UT's College of Engineering yielded new results. First, using optical microscopy and Mie scatter, we probed
temperature-dependent microstructure in asphalt binders. Hysteresis in microstructure density between heating and cooling cycles was observed, and linked
empirically to thermal hysteresis in the binder's mechanical strength. Second, using second-harmonic generation (SHG) scanning microscopy and Raman
spectroscopy, we probed strain fields in Si-Si bonds surrounding copper through-silicon-via (TSV) columns, critical components of 3D integrated circuits. The
new SHG method proved a faster, more sensitive strain diagnostic than the traditional Raman probe. Theoretical modeling of these results, and of SHG
microscopy results on anti-phase domain (APD) defects in GaAs films on Si substrates and on new ferroelectric materials, reported last year, is progressing, in
preparation for publication. In a separate initiative, we developed a tabletop, tunable, femtosecond hard x-ray source based on Compton scatter from a laserplasma electron accelerator [Phys. Plasmas 22, 023106 (2015)] that will significantly enhance our suite of optical nano-interface probes. The PI chaired and
hosted the 11th International Conference on Optics of Surfaces and interfaces (OSI11) in 2015.
RUI-RUI DU, C-1682, Rice University. MICROWAVE AND INFRARED SPECTROSCOPY OF 2D ATOMIC CRYSTALS AND
TOPOLOGICAL INSULATORS.
1 The graduate students supported by this grant have measured the cyclotron resonances of 2D electrons in a number of materials, and the effective
mass of electrons was determined.
2. Another important aspect of this project concerns the electrical transport in layered topological insulators. Supported by this grant, graduate
students have measured the inverted InAs/GaSb quantum wells, which is being engineered from layered common semiconductor compounds The edge states
are spin-momentum-locked channels on the perimeter of the 2D sheet, where current flows without dissipating power. In low temperature measurements, it is
found that the electrical conductivity is nonlinear as a function of temperature and bias current, revealing so called "Luttinger-liquid" properties stemming from
electron-electron interactions, this finding is of fundamental importance in understanding the edge states in topological insulators.
KIM R. DUNBAR, A-1449, Texas A&M University. MAGNETIC AND ELECTRONIC PROPERTIES OF MOLECULAR MATERIALS:
INVESTIGATION OF FACTORS THAT EFFECT BISTABILITY.
In the grant proposal, a main objective was to utilize geometric control of mononuclear complexes to create large magnetic anisotropy. This
objective emanated from a recent theoretical study by Ruiz and co-workers who are collaborating with us on these efforts. We have families of cobalt(II),
iron(II), nickel(II), and dysprosium(III) compounds in which the Co(II) is in a perfect geometry for giving rise to SMM behavior because a Co(II) ion in a
slightly compressed octahedral environment exhibits a ground state that is nearly orbitally degenerate. This implies that the first excited state is low in energy
and the transition is between orbitals with the same m 1 quantum number. Such a scenario contributes to the axial zero-field splitting parameter- the main
source of anisotropy in transition metals. In this funding period, we discovered that the magnetic properties of the Co(II) compound are, as expected, quite
interesting. We performed ab initio calculations to help confirm the experimental data. Fitting the cobalt analog with the PHI program suggests that the D
value is on the order of several hundred wave numbers which is very close to a record for any cobalt containing SMM.
As part of our efforts to isolate linear trinuclear compounds using heptacyanometallates, we used a NiII complex of a Schiff base ligand in reactions
III
with [Mo (CN) 7 ]4+ in water and isolated an octadecanuclear wheel-like complex. While the wheel architecture does not preserve the pentagonal bipyramidal
geometry of the heptacyanide moiety, such compounds are important as controls to verify that Ising-like anisotropic exchange interactions in such containing
molecules are a result of the axial coordination to CN
ˉ in the pentagonal bipyramidal geometry. The wheel exhibits no couplin g between the NiII and MoIII
centers We which supports this hypothesis. We expect Ising-like exchange to lead to SMMs and we continue to investigate other capping ligands that would
lead to linear, trinuclear compounds.
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F. BARRY DUNNING, C-0734, Rice University. STUDIES INVOLVING MOLECULES IN HIGH RYDBERG STATES.
Electron transfer in collisions between potassium atoms in high Rydberg states and targets that attach free low-energy electrons is used to create
molecular ion-pair states (denoted by X+..Yˉ or X+..YZˉ) in which a positive-negative ion pair orbit at large separation weakly bound by their mutual Coulomb
attraction. Such states are also termed heavy-Rydberg states because of their similarities to Rydberg atoms. Measurements of the angular and velocity
distributions of the product ion-pair states undertaken with the aid of electric-field-induced dissociation were used, in conjunction with a semi-classical Monte
Carlo collision code, to examine the dynamics of ion-pair formation and of dissociative electron capture reactions in general. This beams apparatus is being
upgraded to use strontium Rydberg atoms which promise improved signal rates and better control of the initial reaction conditions. In other work, studies with
cold strontium gases held in an optical dipole trap were undertaken to study formation of long-range Rydberg molecules in which scattering of the excited
electron in the Rydberg atom from a nearby ground-state atom weakly binds the two atoms together. Measurements revealed a number of bound vibrational
states whose binding energies (~3-50 MHz) were in good agreement with calculations that used first-order perturbation theory and a simple Fermi
pseudopotential to describe the Rydberg electron-atom interaction.
RON ELBER, F-1783, The University of Texas at Austin. PASSIVE TRANSPORT THROUGH MEMBRANE.
We develop theories and computer programs to simulate the transport of moderate size molecules through membranes. In the past year we focused
on interactions with the experimental group of Prof. Lauren Webb from the Chemistry Department at the University of Texas at Austin. We consider two types
of measurements: (i) measurement of the electric field as a function of the membrane depths, and (ii) determination of permeation rates of charged tryptophan
through membranes. An overall agreement between computer simulations and experiments was obtained and we continued to analyze in details the simulations
aiming to understand molecular mechanisms that influence vibrational lineshapes and permeation. A number of interesting biophysical observables were made.
First the electric field was found to be highly heterogeneous close to the membrane interface on the time scale of the measurements (and simulations). It was
found to be considerably more homogeneous close to the membrane center. This observation illustrates the relative rigidity of membrane interface in contrast
to the high fluidity of the membrane center. The fluidity contributes to motional narrowing. In another intriguing observation we found that positively charged
tryptophan permeates membranes more readily than negatively charged tryptophan or the zwitterionic form. We rationalize the preference to positive charge
permeation by the polarity of the head group. The head group contains a positive charge at the solvated edge and negative groups follow in the direction of the
membrane. The negative groups support the penetration of the positively charged species. In parallel we advanced significantly our theory. We introduced a
field formulation of the membrane and aqueous solution that suggests a bridge between continuum models of membranes (of the type of viscous fluids) and
atomically detailed simulations. While the simulations are more accurate and provide information at the chemical resolution, the continuum models are more
appropriate for large scale modeling of membrane motions and fluctuations. We can use this bridge to study material properties of membranes.
ANDREW D. ELLINGTON, F-1654, The University of Texas at Austin. THERMOSTABLE T7 RNA POLYMERASE FOR DIAGNOSTIC
APPLICATIONS.
As noted in the previous year, we have achieved remarkable success in evolving and engineering T7 RNA polymerase with our novel directed
evolution approach CPR. We have recently selected 17 RNA polymerase variants that recognize promoter variants that are completely orthogonal to the wild
type T7 RNAP promoter. Using CPR, a mutant library of promoters and T7 RNAP variants were cloned upstream of Taq polymerase in E. coli cells. For those
mutant promoters recognized by a specific T7 RNAP variant there will be high taq production. Whole E. coli cells were subsequently compartmentalized in a
water-in-an oil emulsion where the aqueous droplets also contain primers, dNTPs and Taq DNA polymerase buffer allowing for in vitro PCR amplification.
The amplification depends on the amount of Taq polymerase produced thus linking the amplification to the activity and specificity of the synthetic T7 RNAP
promoter and T7 RNAP variant. After multiple rounds of selection, six orthogonal T7 RNA polymerase: promoters were generated which are now currently
being used to build genetic circuits in a broad range of hosts to drive transcription orthogonal to the host. These orthogonal T7 RNA polymerase: promoter
pairs were further used in the split polymerase system developed by the Voigt Lab which allows multiplex control of pathways by just regulating the
expression of the specific DNA binding fragment. In parallel we have developed hairpin transcriptional inverter switches, where transcription can be
systemically turned ON or OFF based on toehold mediated strand displacement which is primarily governed by the nucleic acid sequence. The switch
functionality can also be controlled by orthogonal T7 RNA polymerase mutants thus implanting an additional layer of control. These switches can further be
modularly linked with existing isothermal amplification systems like SDA and RCA facilitating the generation of robust in vitro logic circuits for diagnostic
applications. For point of care diagnostics, it will be of great importance to perform isothermal amplification in a clinically relevant sample environment such
as blood. To meet this goal, we are adapting the CPR platform to evolve Bst (DNA polymerase that drives SDA) to make it functional in a clinical relevant
setting. We have also developed a thermostable reverse transcriptase which will be a valuable tool for molecular biology applications, ranging from diagnostics
to improved RNA-seq methodologies. To develop such a DNA polymerase, we focused on taking a high fidelity PCR enzyme (the replicative polymerase from
Thermococcus kodakarensis) and modifying its template specificity from DNA dependent specialist to a DNA or RNA generalist. To select for reverse
transcriptase activity we used a modified CSR approach developed by the Holliger Lab such that the primer used in the self replication contained RNA bases of
various lengths. The RNA containing oligonucleotide ensured that recovery of the CSR product would only occur if the polymerase was capable of extension
past the RNA site. The polymerase accumulated a number of highly conserved mutations along the template recognition domain. Polymerases from the
selection were tested in single enzyme reverse transcription PCRs.
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CHRISTOPHER J. ELLISON, F-1709, The University of Texas at Austin. CHEMISTRY AND PROPERTIES OF SELF-ASSEMBLY
DIRECTED NANOMATERIALS.
Stimuli-responsive polymers, also known as "smart polymers", are materials that undergo large changes in their properties in response to one or
more stimuli, such as temperature, pH, heat, light, force, etc. Among the many possible ways to introduce stimuli-responsive properties to a material, one of
the largest and still-growing areas of interest is exploitation of ᴨ - ᴨ bond interactions, which refers to noncovalent bonding associated with nearby aromatic
groups. By synthesizing different chain lengths of pyrene end-functionalized PDMS, our group discovered that flexible samples could be produced that
exhibited a 6 orders of magnitude increase in storage modulus in response to thermal stimuli (Figure a); this behavior is introduced by simply modifying only
the end-groups of the polymer chain that represent about 0.6 wt % of all polymer segments. Thermal cycling during rheological experiments revealed that ᴨ - ᴨ
interactions and crystallization kinetics of pyrene chain ends plays a key role in their thermal responsiveness. The intrinsic properties of these materials can
easily be tuned by adding additional free pyrene, pure PDMS or graphene oxide nanoparticles, which extend the range of possible applications (e.g. heat
sensors, conductive gels or repositionable adhesives). For example, the formation of nanocomposites by the addition of 1 wt% graphene oxide to pyrene endfunctionalized PDMS (Figure b and c) caused the melting temperature for pyrene crystal domains to more than double, and even induced pyrene end-group
crystallization in samples that did not exhibit pyrene crystals in neat form.
STEFAN K. ESTREICHER, D-1126, Texas Tech University. DYNAMICS OF IMPURITIES IN SEMICONDUCTORS.
The chemistry of impurities and defects in covalent materials such as semiconductors and nanostructures determine to a large extent the mechanical,
electrical, optical, and sometimes magnetic properties of the material. The best-known example involves dopants, for example B or P in crystalline Si. Some of
the energy eigenvalues associated with the B-Si (or P-Si) bonds lay within the forbidden band gap of the host material. This makes it possible for the impurity
to trap one electron (or one hole). The ability of such impurities to trap small amounts of electric charge is the fundamental reason why we have electronic
circuits.
But defects also have dynamic properties. They introduce normal vibrational modes that are localized in space: only a limited number of atoms at
and near the defect participate in the oscillations. One remarkable property of such localized oscillators is that they do not couple efficiently with the
delocalized vibrational modes associated with the host crystal. As a result, the vibrational lifetime of defect-related modes is very long, ranging from dozens to
hundreds of periods of oscillation. In other words, while the covalent properties of defects allow them to capture small amounts of charge, their dynamic
properties allow them to trap small amount of energy for meaningful lengths of time. This new and fundamental property of defects has consequences for all
sorts of nanostructures (including extended chemical compounds) in which heat transport is just as important as charge transport. In the past few years, we
have made substantial progress in understanding and quantifying the fundamental mechanisms involved. We did also focus on the decay of the trapped
excitations and are working on predicting how the trapped energy decays. The process depends on the temperature, the dynamics of the defect, as well as on
the availability of receiving modes. This renders predictions more complicated to make, but controlling how energy flows may turn out to be quite important in
many fields, from nanoscience to biochemistry.
DONGLEI L. FAN, F-1734, The University of Texas at Austin. INVESTIGATION OF A GENERAL MECHANISM FOR RATIONAL
SYNTHESIS OF THREE-DIMENSIONAL SEMICONDUCTOR NANOSUPERSTRUCTURES BY DESIGNED CHEMICAL CATALYSTS.
Following last year's success in successfully realizing the growth of 3-D porous Ni-Cu nanocatalysts, in this funding period, we investigated the
reaction conditions for systematically tailoring the pore sizes and densities of the 3-D multilevel porous Ni-Cu nanocatalysts. By varying the thickness of
electrodeposited Cu on the 3-D Ni foam (4-11 µm), annealing temperature (900-1100°C) and duration (5-30 mins), the pore sizes of the Ni-Cu catalysts can be
readily changed from 1.9 to 8.3 µm. We also tested the effect of electrochemical etching time of Cu after annealing at 0.6V (v.s. Ag/AgC1). It is found that the
pore sizes essentially remain intact with the increase of etching time, however, the pore density increases monotonically. Just etching for 1000 sec, scanning
electron microscope (SEM) characterization reveals that more than 80% surfaces of the Cu-Ni alloy foams can be porosified. The Brunauer–Emmett–Teller
(BET) surface area characterization determines a 1.5-3 time increment of the total surface area for porous foams with the highest surface area obtained at the
smallest pore size of 1.9 µm.
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To fully understand the pore formation mechanism, we characterized the composition and morphology of the 3-D materials during the depositionannealing-etching process. It is found that the pores are formed due to the faster diffusion of copper in the nickel than the vice versa. This is the so-called
Kirkendall effect. Next, we employed the Ni-Cu catalysts to grow materials with tunable porosities, i.e. free-standing thin graphite, at 700°C for 2.5-80 hr in
ethylene. Compared to graphite grew on the pure Ni foam, the graphite grown by the porous Cu-Ni catalysts have higher conductivities, which increase with
the decrease of the pore size. Raman spectroscopy characterizations attribute this to the lower defect density of graphite grown from small pore sized Cu-Ni
catalysts.
WALTER L. FAST, F-1572, The University of Texas at Austin. CHEMICAL PROBES FOR BIOLOGICAL CATALYSTS.
Building on prior work, we characterized covalent inhibition of the enzyme PvdQ, which functions in siderophore biosynthesis and as a bacterial
quorum-quenching catalyst. A series of n-alkylboronates revealed two distinct binding modes, one displaying a tetrahedral adducts and accessing the substratebinding site, the other displaying trigonal planar geometry and accessing a different site targeted for inhibitor design. We also used these probes with a nonhomologous dinculear zinc lactone hydrolase (AidC), which uses a different mechanism to catabolize the same substrates. We found AidC is the most
catalytically-proficient quorum-quenching enzyme characterized to date and are using the same probes to understand the basis of its atypical selectivity. We
determined the covalent inhibition mechanism for a homologous dinculear zinc hydrolase, New Delhi metallo-beta-lactamase, and identified a conserved Lys
as the targeted nucleophile. We are now developing other probes to specifically modify this Lys. In other work, we used proteomic screening to identify two
new targets for covalent modification by 2- or 4-halopyridine probes. One target, inosine 5-monophosphate dehydrogenase, part of the purine biosynthetic
pathway and a drug target, was covalently modified using a mechanism similar to one we determined for an unrelated enzyme, allowing us to propose a set of
"rules" to apply when using halopyridines as covalent probes. A second targeted protein is an anticancer target and we are exploring intellectual property
protection. Development of covalent probes for biological catalysts continues to be a fruitful area of study and will continue in the next grant period.
MICHAEL FINDLATER, D-1807, Texas Tech University. BASE METAL CATALYZED OLEFIN METATHESIS REACTIONS.
The proposal for this grant outlined the following for 2013-2016: 1) synthesis and characterization of ligand scaffolds capable of supporting
reactive iron centers and metallation of those ligands; 2) preliminary studies of olefin metathesis activity employing cycloolefins as substrates; 3) isolation of a
terminal iron-alkylidene. The last year has seen impressive strides in our research plans. As per the proposal, we have already completed the synthesis of a
range of arene-capped iron complexes. One example is shown, IPrBIAN-Fe(C 7 H 8 ). This complex, and a raft of derivatives are being examined in reactions with
sources of alkylidenes, such as phenyldiazomethane and we will report on the results of these reactions in due course. Excitingly, and as the result of Welch
support, in parallel work we have discovered that these complexes function as excellent precatalysts for hydrofunctionalization reactions. A manuscript
describing these results has been submitted for publication. Unexpectedly, in work also supported by the Welch Foundation, we have discovered a new
protocol for the selective formation of aldol or cyclotrimerization products from aldehydes using the simple, commercially available iron salt, FeCl 3 . Through
simple tuning of the water content of the reaction medium, we can now predictably and reproducibly select for the product we wish to form. This work was
published in Tetrahedron Letters earlier this year. Over the last twelve months, Welch support has led to one published article, one submitted for publication
and two more planned in the near future.
ILYA J. FINKELSTEIN, F-1808, The University of Texas at Austin. MOLECULAR MECHANISMS OF REPLICATING THROUGH DNA
LESIONS.
A. These studies will require high-throughput single-molecule fluorescence imaging modalities that are capable of observing hundreds of DNA
replication reactions in real-time. We have recently developed a method for organizing hundreds of thousands of DNA molecules on the surfaces of passivated
microscope flowcells for single-molecule fluorescence imaging. Our approach combines UV-lithography, surface chemistry, and single-molecule
biochemistry. This manuscript is currently under review in Langmuir (submitted in June, 2015).
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B. In parallel, we are developing a toolkit for efficiently engineering DNA structures within long homoduplex DNA substrates. For example, we
have successfully inserted synthetic oligonucleotides containing DNA lesions into long (48 kb) DNA structures. This methodology will permit us to assemble
DNA substrates with precisely positioned pyrimidine dimers and protein-DNA adducts for biochemical studies of DNA replication. More generally, this
method will be broadly useful for single-molecule studies of transcription and DNA repair. Our method is largely performed in vivo, with near 100%
efficiency. We are preparing a manuscript describing this work for publication in 2015.
C. In parallel, we are reconstituting the DNA synthesis and strand displacement activities of the T4 DNA polymerase holoenzyme within our
microfluidic flowcells for single-molecule studies. We are currently focused on reconstituting a minimal functional system, which includes the DNA
polymerase (gp43), processivity clamp (gp45), and clamp-loader complex (gp44:61). Our biochemical work indicates that all components are active in gelbased assays, indicating that they will be able to see real-time behavior once suitable conditions are found for microscopy studies.
PAUL F. FITZPATRICK, AQ-1245, The University of Texas Health Science Center at San Antonio. MECHANISMS OF OXIDATIVE
ENZYMES.
Formation of the Fe(IV)O hydroxylating intermediate by the pterin-dependent non heme iron aromatic amino acid hydroxylases is proposed to
involve formation of a peroxopterin intermediate. Cleavage of the O-O bond in this species likely required protonation of one oxygen atom. G1u332 in
tyrosine hydroxylase has been proposed as a possible active site acid for this step. While the rate constants for the wild-type enzyme are unchanged in D 2 O,
there is a decrease of 1.7-fold in the rate constant for a step proceeding hydroxylation in the E332Q enzyme, consistent with proton transfer becoming ratelimiting in the mutant protein and with G1u332 playing a critical role in the process. Continuous flow-mass spectrometry was used to identify the major pterin
product as a dihydropterin, consistent with the mutant protein being unable to efficiently catalyze 0-0 bond cleavage to form the Fe(IV)O. RNA lariat
debranching enzyme cleaves the 2', 5'-phosphodiester in the RNA lariats formed during processing of mRNAs. While the enzyme has previously been reported
to be manganese dependent, we have found that it is most active as a di-ferrous enzyme and has slightly lower activity as a zinc-iron enzyme.
CHARLES M. FOLDEN, III, A-1710, Texas A&M University. FIRST CHEMICAL INVESTIGATION OF ELEMENT 113.
Significant progress was made during the previous grant year. Our group continued to study the separation of In and Tl under ultra-trace conditions,
as these elements are expected to be homologs of element 113. A literature search suggested that ionic liquids (salts with melting points below ~100° C) could
give high separation factors for these elements, and the initial extractant studied was 1-butyl-3-methylimidazolium bis(trifluoromethanesulfonyl)imide
(commonly abbreviated [C 4 mim+][Tf 2 N–]). In some cases, tributyl phosphate (TBP) was also added to increase the likelihood of extraction. The gammaemitting radioisotopes 111In (half-life 2.80 d) and 201Tl (3.04 d) were acquired commercially and diluted to trace levels for these experiments. Tl was oxidized
from Tl(I) to Tl(III) using Br 2 and extracted from HCI solution. The distribution ratios for Tl(III) and In(III) in 0.2 M HCI were >200 and <10-5, respectively,
resulting in a separation factor >107. This is extremely high for a single step liquid-phase separation, and may have applications in the recovery of
economically important In and the removal of toxic Tl. TBP increased the distribution ratios but had a negative effect on the overall separation factor. A paper
on these results was submitted during the project year. A systematic study of other ionic liquids began in the final third of the project year and focused on
varying the length of the imidazolium side chains. Two additional papers were submitted based on previous Welch-supported research into separations of the
rutherfordium (element 104) homologs Zr and Hf, and the characterization of a "recoil transfer chamber" that will be used in future "online" chemical
experiments. Both papers were submitted during the project year and accepted slightly after the end of the project year. A graduate student, Ms. Marisa C.
Alfonso, has almost completed her Ph.D. thesis after being supported by the Welch Foundation for almost all of her graduate career. Finally, several other
papers with Welch-supported co-authors were submitted; all include appropriate acknowledgements.
MATTHEW S. FOSTER, C-1809, Rice University. TOPOLOGICAL MATTER PHASES UNDER EXTREME DURESS: DYNAMICS AND
DISORDER.
All objectives were successfully accomplished, leading to three publications and two manuscripts currently in preparation. Our work on quenchinduced Floquet (periodically-driven) topological superfluidity has shown that it is possible to create such a topological state in ultracold atomic gases, by
quenching from weak coupling to the Feshbach resonance. We provided estimates of all relevant timescales for 6Li in the final version of the paper, published
in PRL. In a related work, we performed a comprehensive analysis of quantum quench dynamics for s-wave fermion superfluids. Our work included both one
and two-channel models, and should provide a roadmap for ultracold atom experiments. An important recent experimental development is the first observation
of such dynamics in a solid state setting. This work was performed by R. Shimano's group in Japan [Science 345, 1145 (2014)] using ultrafast pump-probe
THz spectroscopy on Nb 1-x Ti 1-x N films. So far, only weak "phase II" quenches have been realized; results match pre-existing theory. Our s-wave paper may
prove useful in future experiments, if the gapless phase I or Floquet phase III regimes can be realized. Our work on transport coefficients of 3D topological
superconductors has demonstrated a striking similarity to the 2D integer quantum Hall effect. We have shown that spin and energy transport coefficients are
topologically quantized and completely robust against the effects of both disorder and interactions, so long as the Majorana surface fluid remains gapless. This
opens the door to future work exploring a 3D analog of the fractional quantum Hall effect. Finally, ongoing work on the thermoelectric transport properties of
ultraclean graphene has shown that optical phonons play a crucial role in experiments carried out in Philip Kim's group at Harvard. Our joint manuscript is in
preparation.
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DOUG E. FRANTZ, AX-1735, The University of Texas at San Antonio. DEVELOPMENT OF NON-TRADITIONAL CATALYTIC
PATHWAYS OF STEREODEFINED ENOL TRIFLATES..
We continue to make significant progress towards developing a new approach into asymmetric allylic alkylations via a mechanistically distinct Pdcatalyzed pathway involving stereodefined enol triflates. The novelty in our approach lies in the ability to promote a facile (β-hydride from a cationic vinyl
Pd(II)-complex after oxidative addition followed by hydropalladation that results in a new Pd-π-allyl complex derived from atypical substrates (enol tritlates)
for this methodology. Our efforts during the past year have identified a surprising divergence in reactivity based on the ligands we employ in this chemistry.
For example, we have discovered that with electron rich phosphines (i.e., Cy 3 P or Et 2 PhP), the only product we obtain is the prototypical linear product.
However, when phosphites (i.e., P(OPh) 3 ) are used we observe the branched product in >20:1 selectivity over the linear product. This unprecedented control of
regiochemistry in Pd-catalyzed allylic alkylations has allowed us to explore a broad scope of substrates and heteroatom nucleophiles that we plan to report in
due course.
FRANÇOIS P. GABBAÏ, A-1423, Texas A&M University. COORDINATION NON-INNOCENCE OF ANTIMONY AND TELLURIUM
LIGANDS.
In the first year of this award, we have been able to tackle some of the primary objectives of the project by investigating the redox and coordination
non-innocence of tellurium and antimony ligands. In a first study, we showed that the gold complex LTeP2AuCl (1, LTeP2 = o-(Ph 2 P)C 6 H 4 ) 2 Te) is redox active
and reacts with H 2 O 2 to afford the telluroxide gold chloride complex (o-(Ph 2 P)C 6 H 4 ) 2 Te(=O)AuCl (2) (Organometallics 2014, 33, 4368). This telluriumcentered oxidation results in an umpolung of the Te–Au bond which switches from Te→Au in 1 to Te←Au in 2. We have observed related ligand centered
oxidation with the chlorostibine (o-(Ph 2 P)C 6 H 4 ) 2 SbCl. This ligand reacts with PtCl 2 via an oxidative insertion of the antimony atom into a Pt-Cl bond (J. Am.
Chem. Soc. 2014, 136, 10866). The resulting complex (3) is also redox active and can be converted into the high-valent complex 4 by reaction PhICl 2 .
Remarkably, 4 evolves chlorine when irradiated with a Xe lamp regenerating the starting complex 3. In parallel to these investigations, we have witnessed the
phenomenon of ligand coordination non-innocence in the case of the dicationic complex [((o-(Ph 2 P)C 6 H 4 ) 3 Sb)Pt(CyNC)][SbF 6 ] 2 ([5]2+) whose antimony
center successively coordinates two fluoride ligands (Organometallics 2015, 34, 2647). Related results have been obtained with a new antimony/nickel
platform in which the ligating antimony atom can be switched between three states (L or two-electron donor; X or one-electron donor; Z or two-electron
acceptor) by antimony-centered redox and anion exchange reactions (Angew. Chem. Int. Ed. 2014, 53, 8876). Finally, we have been able to exploit the high
fluoride anion affinity of antimony(V) derivatives for the design of a neutral bidentate antimony Lewis acids which binds F in water (Angew. Chem. Int. Ed.
2015, 54, 1205).
VENKAT GANESAN, F-1599, The University of Texas at Austin. FUNDAMENTAL STUDIES OF SELF-ASSEMBLY IN MIXTURES OF
ORGANIC AND INORGANIC MOLECULES.
In brief, the main accomplishments in period of reporting were the following:
(i) Developed and applied a new multiscale computer simulation approach to predict the conductivity properties of polymer nanocomposite (PNC)
membranes. This built upon our recent work on coarse-graining techniques for PNC systems, but extends it in new directions by rendering it a predictive tool
for characterizing ion transport in PNC membranes. Using such an approach, we studied the influence of addition of alumina nanoparticles to polymer melts
solvated with lithium salts. We found a decrease in ion diffusion constant and conductivity with the addition of nanoparticles. Overall, the polymer relaxation
and coordination of ion/PEO around nanoparticle surface was identified as the main influencer of the ion transport properties.
(ii) We effected a number of simulation studies and complementary experiments to study if addition of block copolymer (BCP) compatibilizers in
conjugated polymer/fullerene blends may furnish an approach to create a new class of equilibrium self-assembly morphologies which possess co continuous,
interpenetrating structures of nanoscale dimensions. Our investigations confirmed that indeed such morphological design was possible and identified a simple
parametric design rule to target such morphologies. We demonstrated our predictions through experiments.
(iii) We studied the polymer-mediated interactions between charged proteins suspended in a polymer solutions and examined their effect on the
structure of equilibrium aggregates and self-assembly.
WILLIAM T. GARRARD, I-0823, The University of Texas Southwestern Medical Center. FORMALDEHYDE CROSS-LINKING FOR
DISCOVERY OF NOVEL REGULATORY ELEMENTS EXHIBITING LONG-RANGE INTERACTIONS WITHIN AND BETWEEN CHROMOSOMES.
We previously reported that when antibody synthesis peaks, active Ig genes residing on three different chromosomes exhibit pronounced colocalizations in transcription factories, often near the nuclear periphery, display trans-chromosomal enhancer interactions, and their transcripts frequently share
inter-chromatin trafficking channels.
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We now report the results of a combined deletion of DNase I hypersensitive sites HS1-2 and HS3-6 within the mouse Vκ-Jκ intervening region.
This 6.3 kb deletion results in disruption of locus contraction, preferential usage of proximal Vκ genes for recombination, and novel hyper-elevation of
transcription of proximal Vκ genes, in both pre-B and splenic B cells. These findings reveal previously unrecognized additional functions for these ciselements, namely prevention of the production of massive levels of non-coding RNA species by silencing transcription of germline proximal Vκ genes in both
developing and mature B cells.
JOHN A. GLADYSZ, A-1656, Texas A&M University. WERNER COMPLEXES AS “ORGANOCATALYSTS”.
Three of the four publications reported this year describe novel metal containing hydrogen bond donors that serve as (enantioselective) catalysts for
carbon-carbon bond forming reactions. The first details ruthenium chelates of 2-guanidinobenzimidazole (GBI) of the formula [(η5-C 5 R 5 )Ru(L)(GBI)]+Xˉ
(R/L = H,Me/CO,PPh 3 ). When Xˉ is a poor hydrogen bond acceptor, these are excellent catalysts for condensations of indoles and trans-β-nitrostyrene. The
nitro group is activated by hydrogen bonding to non-coordinating NH groups. However, these catalysts could not be isolated in enantiopure form.
Consequently, analogous adducts of chiral, multifunctional GBI ligands were targeted. A ruthenium complex with a dimethylaminocyclohexane GBI
substituent was isolable in enantiopure form as either of two diastereomers. Both catalyzed additions of malonate esters to aryl nitroalkenes in high yields and
enantioselectivities (90-99% ee). NMR experiments and X-ray crystal structures provided insight about the mechanisms of these transformations.
In searching for enantioselective catalysts, chemists have extensively mined the "chiral pool"; little in the way of inexpensive, readily available
building blocks now remains. We find that Werner complexes based upon the D 3 symmetric chiral trication [Co(en) 3 ]3+, which was among the first inorganic
compounds resolved into enantiomers 103 years ago, also catalyze additions of malonates esters to nitroalkenes in high enantioselectivities and without inert
atmosphere conditions. The best catalysts feature the commercial chiral ligand (S,S)-1,2-diphenylethylenediamine, a A configuration at cobalt, and the anions
2ClˉBAr f ˉ2BF 4 ˉBAr f ˉ, or 3BF 4 ˉ. Substrates are activated by second coordination sphere hydrogen bonding involving the ligating NH 2 groups. Crystal
structures and NMR data indicate enthalpically stronger interactions with the NH moieties related by the C 3 symmetry axis, as opposed to those related by the
C 2 symmetry axes; other observations suggest this to be the catalytically active site.
MARGARET E. GLASNER, A-1758, Texas A&M University. WHAT MAKES AN ENZYME PROMISCUOUS? STRUCTURE-FUNCTION
RELATIONSHIPS OF o-SUCCINYLBENZOATE SYNTHASE/N-SUCCINYLAMINO ACID RACEMASE ENZYMES.
We completed a project to analyze the role of an active site loop in catalyzing the promiscuous activities of Amycolatopsis N-succinylamino acid
racemase (NSAR)/o-succinylbenzoate synthase (OSBS). We discovered that the loop is latched closed through hydrophobic active site interactions and salt
bridges with distant amino acids. However, the loop only makes a small contribution toward the specificity for the two reactions. This work was published in
Biochemistry in June and was presented at the Enzymes Gordon Conference in July by a postdoc, Dr. Andrew McMillan. We also continued several other
projects. First, we determined that an OSBS enzyme from Alicyclobacillus acidocaldarius, which is closely related to the Amycolatopsis NSAR/OSBS, has
OSBS activity but lacks NSAR activity with succinylphenylglycine. Comparing the sequence and structural differences between these two enzymes will allow
us to determine the amino acid substitutions that were necessary in order to gain NSAR activity. Toward this end, we have begun to design and assay variants
of these enzymes in which the active site residues are swapped. Finally, we have begun to design a strain of E. coli that requires NSAR activity. Genes required
for utilizing D-amino acids and synthesizing methionine has been deleted, resulting in a strain of bacteria that cannot grow in the absence of L-methionine.
After introducing two additional genes, this strain will require NSAR activity to convert D-methionine to L-methionine. This strain will be used to conduct
protein engineering experiments to determine what amino acid changes are sufficient to convert a non-promiscuous OSBS into one that has NSAR activity.
These preliminary results will form the basis of a grant submission planned for next spring.
VISHAL M GOHIL, A-1810, Texas A&M University. PHOPHOLIPID-PROTEIN INTERACTIONS IN ENERGY TRANSFORMATION
REACTIONS.
We have elucidated a specific requirement of non-bilayer forming phosphatidylethanolamine (PE) in electron transport chain (ETC) activity.
Surprisingly, we found that phosphatidylcholine (PC), the most abundant bilayer forming phospholipid of mitochondrial membranes, is dispensable for ETC
function and formation. Additionally, we demonstrate that boosting the synthesis of non-mitochondrial PE by ethanolamine supplementation can rescue the
defects caused by the loss of mitochondrial PE, implying the existence of hitherto undiscovered mitochondrial PE import machinery. Specifically, we have
shown that:
1) A homeostatic mechanism exists that keeps the overall phospholipid levels constant when PE or PC synthesizing enzymes are deleted. Therefore,
the loss of mitochondrial PE synthesis results in a decrease in mitochondrial PE levels with a concomitant increase in PC and vice versa.
2) The loss of mitochondrial PE, but not PC, results in decreased oxygen consumption and ATP synthesis.
3) PE deficient mitochondria have a specific decrease in ETC complex III and IV activities suggesting that PE serves a catalytic role in complex III
and IV activities.
4) Ethanolamine supplementation can restore mitochondrial PE levels and completely rescue oxygen consumption, ATP levels and complex III and
IV activities in cells lacking mitochondrial PE synthesis.
Taken together, these results elucidate the specific role of a non-bilayer forming phospholipid, PE, in ETC function and suggest the existence of a
mitochondrial PE import pathway. This is a novel and important finding; therefore we are holding these results to elucidate the mechanism of PE import before
publishing it in a high impact journal. We anticipate submitting the above-described work in the journal Cell Metabolism or Cell Reports in fall 2015.
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IDO GOLDING, Q-1758, Baylor College of Medicine. GENE REGULATION BY TRANSCRIPTION FACTORS: SINGLE-MOLECULE
CHEMISTRY IN THE CELL.
We combined immunofluorescence and single-molecule fluorescence in situ hybridization (smFISH), followed by automated image analysis, to
quantify the concentration of nuclear transcription factors, number of transcription factors bound, and number of nascent mRNAs synthesized at individual
gene loci. A theoretical model was used to decipher how transcription-factor binding modulates the stochastic kinetics of mRNA production. We tested this
approach by examining the regulation of hunchback in the early Drosophila embryo. A manuscript describing this work is now under review.
As in previous reporting periods, work on the project has led to the development of novel tools for the manipulation, imaging and analysis of
individual cells. These tools were then used in collaborative projects with other labs,
ELIZABETH J. GOLDSMITH, I-1128, The University of Texas Southwestern Medical Center. DOCKING INTERACTIONS BETWEEN THE
MAP3Ks, ASK1/TAO2 AND B-Raf WITH THEIR COGNATE MAP2Ks MEK6 AND MEK1.
In the past year, we have continued our studies of the phosphorylation of p38 MAP kinase by MEK6, and the phosphorylation of MEK6 by TAO2.
We hypothesized and showed that reactions occur in a precise order at both levels of the cascade. The reaction order is determined by a difference in stability
of the two configurations used to carry out the chemistry at both levels of the cascade. At the level of MAP2K binding the MAPK activation loop, there are
two different kinds of amino acids being phosphorylated, tyrosine versus threonine. One binds more tightly, and thus is phosphorylated first. We found that the
overall organization of the cascade is maximizes the number of chemical steps between the first phosphorylation and the final activating phosphorylation of the
MAPK. They threonine phosphorylation event on MAPKs is activating, thyrosine kinase chemistry is a stepping stone. This work has led to funding from the
NIH of a related project on the analysis of Rasopathy mutants in the B-Raf/MEK1/ERK2 pathway, work being conducted in collaboration with Stanislav
Shvartsman in Princeton. We published our review paper and are writing a second review.
JOHN B. GOODENOUGH, F-1066, The University of Texas at Austin. INFLUENCE OF COUNTER CATION IN MIXED-METAL OXIDES.
Materials for storage of Electrical Energy Electrical energy can be stored conveniently as chemical energy in a reversible fuel cell or in the
electrodes of a rechargeable battery without attendant gas emissions. Reversible air cathodes require catalysts for the oxygen-reduction and oxygen-evolution
reactions (ORR and OER). Different strategies for low-cost catalysts for these reactions are reported. A superior Na insertion compound for a rechargeable Naion battery has been designed and demonstrated; it is the double perovskite Na 2-x MnFe(CN) 6 with 0 < x < 2 in which the C ≡N triple bonds allow the Na ions
to move through the cubic faces bordered by Mn – N≡C – Fe edges. Strategies for the capture of soluble LiS X intermediates of the Li-sulfur reaction at a sulfur
cathode of a lithium-sulfur battery on charge and discharge are presented. Flexible mechanically robust polymer/oxide composite low-cost membrane
separators for Li-ion and Na-ion batteries are reported; the membranes block dendrites from an alkali-metal anode and, after correcting for osmosis, allow
development of a liquid cathode consisting of a flow-through redox molecule for large-capacity storage in an external tank.
DAVID G. GORENSTEIN, AU-1296, The University of Texas Health Science Center at Houston. COMBINATORIAL SELECTION,
STRUCTURE AND DESIGN OF NEXT GENERATION X-APTAMERS.
A bead-based DNA X-aptamer combinatorial library was synthesized with permonothioated backbones and allylamino substitutions (1,048,576
sequences). The bead-based library was screened with CD44 and the best binding sequences were identified after PCR, sub-cloning. By combining our random
bead-based aptamer library development methods with conjugation chemistry techniques, we have created a next-generation of aptamers, X-aptamers (XAs).
One of the X ligands (N-Acetyl-2,3-dehydro-2-deoxyneuraminic) acid (ADDA) conjugated to the selected sequence increased the aptamer binding affinity to
the target CD44 protein by up to 23-fold and to increase the binding of the small molecule to the protein by over 1,000,000-fold. 15N-11H HSQC 2D NMR
spectral changes of CD44 upon binding to the X-aptamer confirms the binding to the predicted binding site. The conjugated ADDA X-aptamer binds very
tightly to ovarian cancer cells shown by flow cytometry. Various smaller constructs bind nearly as well as the full-length X-aptamer. A 2-color FACS sorting
of our X-aptamer bead library has been used to demonstrate the utility of the library for identifying novel proteomic biomarkers in cancer.
KAYLA N. GREEN, P-1760, Texas Christian University. PROBING SURFACE INTERACTIONS OF FERROCENE PEPTIDE CONJUGATES
AND INTERFACIAL RESPONSES WITH BIOMOLECULES.
Square wave voltammetry was used to study the changes in current intensity of 5, a cysteine-ferrocene-biotin bioconjugate, with varying of
concentrations of avidin in the presence of albumin (0.6 mM). Albumin was utilized as it is roughly equivalent in size to avidin, and is an abundant protein in
blood serum (35-55 g/L) where other biomolecules of interest for future applications may be located. Although the isoelectric points of avidin (~5) and
albumin (~10) are quite different, the ubiquitous nature of albumin in biological media makes this a viable control for screening potential use in biological
media (e.g. blood serum, urine). Low micromolar avidin concentrations (0-15 µM) were studied to show the sensitivity of this construct while in the presence
of albumin which was kept at a concentration (0.6 mM) that parallels what is found in human serum. Overall, a linear drop in current was observed with
increasing concentrations of avidin, consistent with what we showed in the experiments sans albumin. A plot of avidin concentration versus the area under
each square wave resulted in a straight line (R2 = 0.945). The linearity of this trend suggests that we can use this method to evaluate samples with unknown
concentrations of avidin at low, micromolar concentrations in the presence of high concentrations of albumin.
39
A caveat to our square wave studies performed in the presence of albumin was the observation that the signal of 5 decreased in the presence of high
albumin concentrations. However, as albumin levels are a typical clinical component in blood panels, calibration of the signal for an electrochemical readout
can be calibrated for albumin levels in future applications. Scans were also collected at a range of scan rates (v) for solutions containing 5 and either avidin or
albumin. The v1/2 was plotted against the Ipc and Ipc values and the linearity of each plot was consistent with a diffusion-controlled electron transfer process as
opposed to interference from the working electrode surface and species in solution. Finally, AutoDock Vina was used to model the potential interactions of 5
with either avidin or albumin. The biotin component of 5 interacts with the β-barrel binding site of avidin as expected. In these models, the biotin moiety is
indeed the targeting component responsible for the interaction as evidenced by the biotin being buried in the barrel in the lowest energy confirmations. The
ferrocence moiety twists slightly in each model and projects out of the avidin barrel. These models supports that the avidin binding interaction is not modified
by the addition of the ferrocene moiety. This is in contrast to the random, electrostatic interactions observed between 5 and albumin. These results are
supported by the DyLite Assay that indicated that 5 binds directly to avidin. This culmination of this work is currently under review. Finally, we have tagged
one of our systems with a thiolate moiety to impart the ability for immobilization on gold surfaces and studied the product using microscopy.
PAOLO GRIGOLINI, B-1577, University of North Texas. ERGODICITY BREAKING IN CHEMICAL, BIOLOGICAL AND COOPERATIVE
SYSTEMS.
The sequel of the seven papers that we produced with the support of Welch foundation led us to answer the main question of the research objective,
that molecular sub-diffusion is the result of the joint action of trapping and memory. Both processes are a manifestation of the emergence of biological
complexity, and this in turn is closely related to theoretical approach of Turing and Prigogine to reaction diffusion. A biological cell is a set of interacting units
generating phase transition from the condition where the individual components of the system are virtually independent the ones from the others to the
condition where they act in a coordinated way. This theoretical interpretation is closely connected to the non-equilibrium and non-stationary perspective of
diffusion reactions and to the corresponding fractal patterns. The cooperation between the units of the cell generates a complex landscape characterized by
regions with a high diffusion and by regions with small or virtually vanishing diffusion. This complex landscape is not fixed, but it changes in time generating
the non-ergodic properties revealed by the tracking of the single molecules. On the other hand, the biological cell, in addition to its internal criticality, is driven
by the interaction with its own environment, thereby leading us to the conclusion that the diffusion of molecules within a cell is the result of joint action of
renewal and infinite memory. Renewal is a consequence of criticality and memory of the environmental influence.
To reach this conclusion we had to solve the problem of how to evaluate the response of non-ergodic systems to external stimuli. Our group had
successfully solved this problem using, however, an ensemble average approach. This research work forced us to express this result by means of the averages
in time on the fluctuations of a single system, this being a result that is expected to help the interdisciplinary research work, ranging from chemistry to
sociology and medicine.
NICK V. GRISHIN, I-1505, The University of Texas Southwestern Medical Center. STRUCTURE MECHANISM OF CIRCADIAN CLOCKMEDIATED TRANSCRIPTION ACTIVATION.
We have made significant progress in the past year investigating the structure and mechanism of the transactivation domain of CLOCK,
specifically, the domain encoded by exon 19 of the Clock gene. CLOCK Exon19 domain is believed to be involved in recruiting coactivators and it does not
share any sequence similarity with other known transactivation domains. A circadian transcription repressor, CIPC, has been shown to specifically bind to
CLOCK Exon19 domain, presumably competing with coactivator recruitment. We have determined the crystal structures of CLOCK Exon19:CIPC complex at
1.9Å resolution. The three-dimensional structures show that the complex contains two Exon19 and one CIPC, and forms a three-helical coiled-coil bundle. The
2:1 stoichiometry of the complex in solution is confirmed by analytical ultracentrifugation analysis.
40
The interior of the three-helical bundle contains mostly hydrophobic residues. However, three highly conserved polar residues, Asn341 of CIPC and
Gln544 of two Exon19 helices, are located at the mid-section of the coiled-coil bundle interior and form hydrogen bonds with each other. Therefore the coiledcoil interactions between Exon19 and CIPC are highly specific. Sequence analysis suggests that the Exon19:CIPC interaction is a conserved transcription
regulation mechanism among mammals, fish, fly, and other invertebrates. A preliminary study has confirmed that Exon19 and CIPC homologs in drosophila
also form a tight complex with the same 2 Exon19: 1 CIPC stoichiometry.
ARNOLD M. GULOY, E-1297, University of Houston. CHEMICAL BONDING AND PROPERTIES OF "ELECTRON-POOR"
INTERMETALLICS ALONG THE ZINTL BORDER.
Our exploratory synthetic investigations continue on the chemistry of complex polar intermetallic compounds: 'electron-poor' Zintl phases (e.g.
inorganic π-systems) and transition-metal Zintl phases; metal-rich subcompounds (suboxides, subhalides and subnitrides); and complex chalcogenides.
Chemical studies on their reactivity (mild redox) and solution chemistry, particularly the mild oxidation reactions of Zintl phases and low-dimensional
intermetallics are currently in progress. The highlight of this year's accomplishments is the discovery and subsequent characterization of a novel reduced
niobium oxyfluoride, Nb 2 O 2 F 3 . The novel compound was serendipitously first discovered from attempts to synthesize F-doped Nb-based stannide suboxides
in Sn flux. It was subsequently characterized as a new Nb oxyfluoride that features Nb 2 dimers with very short Nb-Nb bonds (bond order: 1.5). Nb 2 O 2 F 3
represents a unique example of a reduced niobium oxyfluoride derived from ligand (F/O) substitution in a simple binary oxide, ξ-Nb 2 O 5 . It undergoes an
unusual "spin-gap" formation (T <90 K) arising from the disproportionation of paramagnetic metal–metal bonded Nb 2 dimers: (2[Nb 2 ]7+ → [Nb 2 ]6+ +
[Nb 2 ]8+). Studies are in progress to understand the synthesis and phase stability of the novel metal-metal bonded compound. Search for related metal-rich
compounds are in progress – a new and fertile direction to follow. Our studies on new complex Zintl phases have also led to a unique superconducting
pnictide, SrPt 6 P 2 . A Welch summer scholar was mentored. Recently, our Welch-funded research work was recognized with the awarding of the John and
Rebecca Moores Professorship to Prof. Arnold M. Guloy.
JASON H. HAFNER, C-1761, Rice University. SURFACE ENHANCED SPECTROSCOPY FOR MEMBRANE STRUCTURAL BIOLOGY.
Surface enhanced Raman scattering (SERS) and localized surface plasmon resonance sensing (LSPR) have been applied for a detailed analysis of
lipid bilayers at the surface of gold nanorods. The spatial dependence of surface enhancement and the relative strengths of different vibrational bands are
consistent with a normally oriented lipid molecule, and therefore a lipid bilayer. However, to confirm the bilayer structure a novel optical measurement of the
effect of the lipid phase transition on the gold nanorod plasmon spectrum was performed. The phase transition occurred at 23° C, in good agreement with
measurements by differential scanning calorimetry (DSC). In addition, deuterated lipids exchanged rapidly between the nanorod surface and lipid vesicles in
solution, suggesting a loosely bound, natural membrane structure. However, at a low solution concentration of lipid vesicles, the lipids on the gold nanorod
surface convert to a non-bilayer structure, which was not expected. These results highlight the behavior of lipids as surfactants at a solid interface. Progress
was also made toward analysis of the molecular orientation of CTAB near the gold nanorod surface based on the Raman tensor calculated by density functional
theory.
NAOMI J. HALAS, C-1220, Rice University. CHEMICAL AND PHOTOPHYSICAL PROPERTIES ON COMPLEX NANOPARTICLES AND
NANOPARTICLE COMPLEXES.
Our previous year's research has been focused on investigating aluminum as a low cost, and abundant plasmonic material. We have developed a
facile wet chemistry synthesis method for high purity aluminum nanocystals with controlled sizes. The nanocrystals demonstrate the size dependant plasmon
tuning from the UV to the visible region of the spectrum. Vivid full color pixels that are compatible with current display technology have been designed using
aluminum nanorod arrays. We have also investigated the hot-carrier generation from aluminum in a device geometry that has implications for both generating
photocurrents and photocatalysis.
Other highlights include the design and development of a new fan-shaped nanoantenna for surface enhanced infrared absorption (SEIRA).These
tunable nanoantennas have a theoretical enhancement factor of 105, and have demonstrated experimental detection of 20-200 zeptomoles of octadecanethiol.
We have also investigated the charge transfer plasmons in a nanowire bridged gold nanodisk dimer, that is tunable, and offers a unique approach to engineering
plasmons in the near- and mid- infrared region. Continuing the investigation of plasmons in complex geometries, we have investigated the development of the
multimodal plasmonic spectrum in fractal cayley tree nanostructures with increasing fractal order. The phenomenon of steam generation from aqueous
solutions containing light-absorbing nanoparticles without increasing the temperature of the bulk solution may be understood as the light localization in small
mesoscopic volumes close to the surface of the solution, due to the collective effects of multiple scattering and absorption by the nanoparticles.
P. SHIV HALASYAMANI, E-1457, University of Houston. ADVANCED SECOND-HARMONIC GENERATING MATERIALS.
We have synthesized, characterized, developed structure-property relationships, and investigated theoretically several new oxide materials that
exhibit second-harmonic generation (SHG), piezoelectricity, and magnetic behavior. Using cations susceptible to second-order Jahn-Teller effects, i.e.,
octahedrally coordinated d0 transition metals (Ti4+, Nb5+, W6+, etc.) and cations with a lone-pair (Se4+, Te4+, I5+, etc.) has substantially increased the incidence of
acentricity in any new material. Acentricity is necessary for SHG and piezoelectric behavior. In using these cations, we have synthesized a variety of new
acentric materials including RbPbCO 3 F, CsPbCO 3 F, and ATeMoO 6 (A = Mg, Zn, or Cd).
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In addition we have collaborated on the investigation of a topochemical cation exchanged material - Ni 0.5 TaO 3 , a series of polar metal oxide
fluoride materials (K 10 (M 2 O n F 11-n ) 3 X (M = V and Nb, n = 2, X = (F 2 Cl) 1/3 , Br, Br 4/2 , I 4/2 M = Mo, n = 4, X = Cl, Br 4/2 , I 4/2), a Pb-free piezoelectric - (1x)BiTi 3/8 Fe 2/8 Mg 3/8 O 3 - xCaTiO 3 , and two new acentric vanadium oxide-fluoride materials - NaVOF 4 (H 2 O) and NaVO 2-x F 2+x , x = 1/3. We have expanded
our non-linear optical characterization to include Maker Fringe measurements, our crystal growth capabilities with a Bridgman Furnace, and our SHG
measurements with a 532nm and 1064nm laser. We are continuing our synthetic efforts on the discovery of new materials, their full characterization, and the
development of structure-property relationships.
MICHAEL B. HALL, A-0648, Texas A&M University. COMPUTATIONAL CHEMISTRY OF TRANSITION METAL SYSTEMS.
Density functional theory (DFT) calculations on models for the electronic structure and reactions of synthetic mimics of the diiron hydrogenase
enzyme form the major components of this year's contributions.
Organic peroxides, which react by delivering an O atom to a substrate, releasing the alcohol as a byproduct, react with µ-(S-(CH 2 ) 3 -S)(Fe(CO) 3 ) 2
by delivering the O to the S rather than the Fe-Fe bond. DFT calculations show an enormously large range of predicted values for these alternative possibilities
with energy differences between the S=O and µ-OFe 2 isomers that range from favoring the S=O by 20 kcal/mol to favoring the µ-OFe 2 by 60 kcal/mol. Higher
level ab initio calculations show that the error arises mainly from the strong near-degenerate correlation effects in the Fe-Fe bond for which DFT methods fail
to account properly.
In a second diiron hydrogenase model we examined an unexpected carbon-hydrogen bond activation of the methylene group in the bridging µ-(SCH 2 -CR 2 -CH 2 -S) ligand. The reaction, which is initiated by two successive oxidations, produces a three-membered S-C-Fe ring. The DFT calculation shows
how a pendant base plays a key role in keeping a coordination site open at the Fe and then facilitating the removal of a proton as the C bonds to the Fe.
JOHN C. HARDY, A-1397, Texas A&M University. NUCLEAR DECAY STUDIES.
This past year, we have continued our measurements on mirror pairs of superallowed β-decay transitions, which are aimed at constraining the
calculated isospin-symmetry-breaking corrections required in testing the universality of the weak interaction. We published a detailed paper describing our
measurement of the superallowed branching ratio for 38Ca decay, completed similar measurements on 26Si and 34Ar decays, which we are currently analyzing,
and took first data on the decay of 42Ti. All four of these decays are mirrors to already well-studied superallowed decays. Of equal importance to these
experimental advances, we also completed and published a new critical survey and theoretical analysis of world data on superallowed β decay, exploring its
impact on universality and the electroweak standard model. In the second component of our program, we have completed the analyses of two new
measurements, on 127Te and 111Cd, and we will perform another measurement, on 125Te, this summer. All these will be written up for publication in the near
future. They serve to increase the range and depth of our tests of calculated internal conversion coefficients.
RASKIA M. HARSHEY, F-1811, The University of Texas at Austin. STRUCTURAL CHARACTERIZATION OF A NOVEL REGULATOR
OF H+ FLOW ACROSS THE BACTERIAL MEMBRANE: A POTENTIAL ANTI-MICROBIAL DRUG TARGET.
We solved and published the EIhE Structure (Aim 1) and are making progress towards understanding its function by making mutations in
conserved residues, including the di-sulfide bond which lies in the shallow hydrophobic groove.
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P. JOHN HART, AQ-1399, The University of Texas Health Science Center at San Antonio. STRUCTURE AND ACTION OF A
SCHISTOSOMA MANSONI SULFORTRANSFERASE IMPLICATED IN DRUG RESISTANCE.
During the first year of the award, we determined the structure of S. mansoni sulfotransferase (SmSULT) in complex with the antischistosomal drug
oxamniquine [OXA], which revealed the molecular basis for its action. This year, we determined the structure of the S. haematobium sulfotransferase
(ShSULT) in complex with OXA. Although ShSULT is 70% identical to SmSULT, OXA is not effective against S. haematobium. With the structures of the
sulfotransferase/OXA complexes from both species in-hand as a guide, multiple OXA derivatives have been synthesized by our collaborators in the
UTHSCSA/UTSA Center for Innovative Drug Discovery (CIDD). Several of these are shown bound to SmSULT (see Fig). Some of these newly designed
compounds kill both S. mansoni and S. haematobium in an in vitro worm-killing assay. Under a previous Welch Award, we proposed to determine the structure
of Community Acquired Respiratory Distress Syndrome toxin (CARDS toxin) from Mycoplasma pneumoniae. This difficult problem was completed recently
and the 1.9 Å structure of CARDS toxin was published in PNAS earlier this year, revealing a unique architecture relative to other bacterial ADP-ribosylating
toxins. Thus, the goals of the previous award have now been realized.
JEFFREY D. HARTGERINK, C-1557, Rice University. SYNTHESIS OF NANOSTRUCTURED ORGANIC MATERIALS VIA SELFASSEMBLY.
This funding year has resulted in five publications: two of them related to our collagen work and three related to our MultiDomain Peptide work.
Both of the collagen papers investigate fundamental sequence - structure relationships in collagen. In one case we thoroughly investigate the structure and
dynamics of a collagen triple helix by NMR (Biomacromolecules), while in the second paper we investigate the mechanism of nanofiber formation from short
collagen mimetic peptides (J. Am Chem. Soc.). Our three papers on MultiDomain Peptides further define ways in which this remarkable class of selfassembling peptides may be harnessed for potential biomedical application. In the first of these papers we demonstrate a biphasic release of proteins to control
biological response (Biomaterials). In the second we demonstrate the incredible angiogenic response garnered by a suitably functionalized version of our
nanofibrous peptides (ACS Nano). Finally our third publication demonstrates how certain small molecule drugs can be used to crosslink the nanofibers through
reversible ionic interactions and the formed composite nanofiber-drug hydrogels subsequently can be used to release drugs in a targeted fashion (J. Am. Chem.
Soc.).
ADAM HELLER, F-1131, The University of Texas at Austin. DESIGN OF POLYMERIC BINDER-CARBON PARTICLE COMPOSITES OF
LITHIUM ION BATTERY ELECTRODE.
The adding of small, substantially sub-stoichiometric, amounts of chalcogenides to lithium and sodium battery anode materials, consisting
dominantly of germanium, tin or lead was found to vastly improve the rates of their lithium-alloying/de-alloying and sodium alloying/de-alloying as well as the
retention of their stability when rapidly cycled. The improvement is attributed to the formation of non-cycling, homogeneously distributed, Li 2 Te, Li 2 Se and
Li 2 S and similar sodium chalcogenide phases in the first reduction half cycle.
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These "doping" chalcogenide phases provide vacancy-defect rich interphases within the lithium and sodium alloys of germanium, tin and lead
where Li+ and Na+ diffuse rapidly. For example, sub-stoichiometric germanium sulfide thin-films retained an 900 mA h g–1 coulombic capacity after 500 cycles
when lithiated and de-lithiated every 3 min. Much thicker, slurry cast layers composed of gm-sized Ge 0 . 9 Se 0 . 1 particles cycled stably while maintaining a
~800 mA h g-1 coulombic capacity with ~99.9% coulombic efficiency for 900 hourly lithiation/de-lithiation cycles. When comprising a small amount of Li 2 Te,
lead anodes cycled stably when they were lithium-alloyed/de-alloyed every 6 min.
GRAEME HENKELMAN, F-1841, The Univesity of Texas at Austin. DESIGN OF MATERIALS FOR ENERGY CONVERSION AND
STORAGE.
Computational methods: Several new methods were developed for finding saddle points around a reactant state minimum, including biased
gradient squared descent, kappa-dimer, solid-state dimer, and a molecular dynamics based approach for quantifying the completeness of reaction rate tables.
These methods have been implemented in the open-source EON code for modeling reaction dynamics over long time scales. Finally, we established a public
benchmark framework at http://optbench.org/ to facilitate the comparison between computational methods for the structural optimization of atomic scale
systems.
Catalysis: We have collaborated with the Mullins surface science group to understand alcohol oxidation on Au, as well as oxygen activation on PdAu bimetallic surfaces. On our own, we have made computational predictions about the mechanism of CO oxidation on the Pd(111) surface and the boundary
between Au clusters and a TiO 2 surface. Some of these calculations of CO oxidation mechanisms have been recently verified electrochemically by the Crook's
group on Pd x Au 140-x @Pt core@shell dendrimer encapsulated nanoparticles. We started a new collaboration with the Humphrey group to study thermochemical
reactions on bimetallic RhAg and RhAu nanoclusters, synthesized by their novel microwave assisted method . Funding from the Welch foundation for this
initial manuscript has allowed us to secure a collaborative NSF grant for the project starting this Fall.
Batteries: With the Goodenough group, we have understood the function of two promising Na battery materials. In a vanadium based
fluorophosphate cathode, our calculations explain a puzzle that only two of three Na can be reversibly extracted from the material. Additionally, we showed
that cation substitution should unlock the full theoretical capacity of the material. Second, in a Prussian-blue analog, Na 2 FeMn(CN) 6 our calculations show
how water in the framework changes the binding, reversible cycling of Na, and the stable crystal structure of the material.
RYAN E. HIBBS, I-1812, The University of Texas Southwestern Medical Center. STRUCTURAL BASIS OF CHEMICAL TRANSMITTER
RECOGNITION BY PENTAMERIC LIGAND-GATED ION CHANNELS.
In this grant year (second year of funding) we have identified new constructs of the α7 nicotinic receptor that are more stable and aggregate less
over time than those described in the previous progress report. The graduate student leading this project demonstrated that this new minimal construct is
functional using both patch-clamp electrophysiology and radioligand binding assays. We have moved entirely into electron cryo-microscopy (cryo-EM)-based
structural studies of this receptor in complex with distinct classes of ligands and antibody fragments (latter described in the last progress report). We are using
these antibody fragments and pharmacological tools to stabilize the receptor in its three principal conformational states (resting, activated and desensitized) in
order to map the full gating cycle from a structural viewpoint using cryo-EM. Working collaboratively with Wah Chiu's lab at Baylor College of Medicine, we
now have low-resolution 3D reconstructions of two conformational states. We are now optimizing data collection parameters for a new direct electron detector
just installed in the Baylor facility. These studies comprise and extend the initial goal of obtaining a single α7 receptor structure, and will inform more broadly
on principles of chemical transmitter recognition.
PETER R. HIESINGER, I-1657, The University of Texas Southwestern Medical Center. THE ROLE OF THE V0 ATPASE IN SNAREMEDIATED MEMBRANE FUSION.
We have concluded our work on Calcium/Calmodulin regulation of SNARE assembly through V100. In addition, we have concluded our work on
the in vivo role of the Calcium/Calmodulin-binding N-terminus of V100 through a SNARE-binding deficient mutant. Ca2+ sensing is thought to occur shortly
before exocytosis. We now showed that the Ca2+-dependence of spontaneous vesicle release may partly result from an earlier requirement of Ca2+ for the
assembly of soluble N-ethylmaleimide-sensitive fusion attachment protein receptor (SNARE) complexes. We further showed that the neuronal v-ATPase V0
subunit a1 (V100) can regulate the formation of SNARE complexes in a Ca2+/Calmodulin-dependent manner. Ca2/Calmodulin regulation of V100 is not
required for vesicle acidification. Specific disruption of the Ca 2+-dependent regulation of V100 by Calmodulin led to a >90% loss of spontaneous release, but
only had a mild effect on evoked release at Drosophila embryo neuromuscular junctions. Our data suggest that Ca2+/Calmodulin regulation of V100 may
control SNARE complex assembly for a subset of synaptic vesicles that sustain spontaneous release. Publication of SNARE-binding-deficient V100 is planned
for 2015.
CHRISTIAN B. HILTY, A-1658, Texas A&M University. STRUCTURE AND FOLDING OF MEMBRANE TARGETED PEPTIDES.
In addition to the cationic magainin 2 peptide, NMR chemical shift assignments were obtained for the anionic HAG1V in SDS and DPC. The
temperature dependence of NOE crosspeaks was determined in DPC, indicating the expected loss of intensity at higher temperature. Additional progress was
made in the chemical shift assignments of GALA, despite the increased chemical shift overlap found in this peptide. A quantitative analysis of the CD
denaturation curves for magainin 2 indicated that the standard Zimm-Bragg model does not directly fit the observed temperature dependence of CD signals.
Specifically, the peptide does not attain 100% helicity even at the lowest temperature observed.
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This observation leads to the hypothesis that the peptide remains unfolded ("frayed") at one or both ends, which we are currently attempting to
corroborate using the above NOE assignments. In work related to the previous funding cycle, the manuscript characterizing the linker peptide of NaIP (now
submitted to Protein Sci.) was significantly expanded to also include a study of the properties of the membrane standing beta-barrel domain. [15N,1H]-TROSY
spectra and NMR saturation transfer data was added, indicating that the protein folds into a well-defined secondary structure only in the presence of the helix.
Comparison of the helix structure with the existing crystal structure suggested the presence of mutually stabilizing interactions between α-helix and β-barrel.
ANDREW P. HINCK, AQ-1842, The University of Texas Health Science Center at San Antonio. STRUCTURAL AND MECHANISTIC
STUDIES OF TGF-BETA SUPERFAMILY SIGNALING PROTEINS.
We sought to determine the structure of BG 0 bound to TGF-beta using crystallography by forming and isolating the 1:1:1 TGF-beta:TβRII:BG 0
complex and subjecting this to thousands of different crystallization conditions. We obtained moderately diffracting crystals of the protein ternary complex (ca.
6 Å diffraction) after limited digestion with trypsin and PEG as the precipitant at neutral pH. We are currently focused on improving the diffraction limit by
generating protein ternary complexes with increased homogeneity. We sought to determine the structure of the BG ZP bound to TGF-β2 by assigning the
backbone and side-chain methyl resonances of TGF-β2 and BG ZP using NMR and in turn by mapping the binding sites by titrating methyl-protonated, but
otherwise fully deuterated TGF-β2 or BG ZP with the corresponding unlabeled partner. We have now completed the backbone and sidechain methyl
assignments of TGF-β2 and mapped the binding site for BG ZP to the underside of the TGF-β2 'fingertips'. We have confirmed the binding site by substituting
single amino acid residues in the binding site (and outside of the binding site as a control) and by measuring the effects of these substitutions on BG ZP binding
using surface plasmon resonance. We have assigned the backbone resonances of BG ZP and are now working to complete the sidechain methyl assignments –
once complete, we will map the binding site for TGF-β2 by titrating methyl-protonated but otherwise fully deuterated BG ZP with unlabeled TGF-β2.
DAVID M. HOFFMAN, E-1206, University of Houston. SYNTHESIS OF METAL COMPLEXES WITH STERICALLY ENCUMBERED
KETIMIDE LIGANDS.
Ketimide ligands, RR'C=N¯, are single-faced π donor and acceptor ligands in which the π donor and acceptor orbitals are orthogonal. Earlier, we
reported that this π donor-acceptor capability led to the unusual diamagnetism of d2 D 2d Cr(N=C-t-Bu 2 ) 4 . To further examine the chemistry of ketimide
complexes, we attempted to prepare 2,6-(HN=C(t-Bu)) 2 pyridine, a potential precursor to a di-ketimide pincer ligand. 2,6-Dibromo-pyridine was reacted with
two equivalents of n-BuLi in THF at low temperature to generate lithiated pyridine. To this mixture was added two equivalents t-BuCN, which after
protonation with methanol and work-up, produced a mixture of ketamine products. Attempts to isolate the desired di-ketimide have not been successful. The
general lack of information about di-anionic pincer ligand complexes prompted us to explore routes to other types of di-anionic pincer ligands. Dimethyl 2,6pyridinedicarboxylate was reacted with two equivalents of Grignard reagents to give the di-alcohols 2,6-(HOCR 2 ) 2 pyridine (R = o-tolyl or 4-t-BuPh) in good
yields. A single-crystal X-ray structure was performed to confirm the identity of the 4-t-BuPh derivative. The di-alcohol 2,6-(HOC(4-t-BuPh) 2 ) 2 pyridine
reacted with Cr(N=C-t-Bu 2 ) 4 to yield paramagnetic d2 Cr(2,6-(OC(4-t-BuPh) 2 ) 2 pyridine) 2 . A preliminary single-crystal X-ray structure of Cr(2,6-(OC(4-tBuPh) 2 ) 2 pyridine) 2 reveals it has a distorted octahedral geometry in the solid state. Magnetic studies to confirm the presumed triplet ground state are in
progress. The syntheses of transition-metal MX n (2,6-(OCR 2 ) 2 pyridine) complexes to examine their reactivity are under way.
BRADLEY J. HOLLIDAY, F-1631, The University of Texas at Austin. SEEDED GROWTH OF INORGANIC MATERIALS WITHIN
ORGANIC TEMPLATES.
To date, efforts toward achieving solar energy conversion, including photocatalysis, have been hampered by high-cost and low overall efficiency.
We believe that the solution to this scientific problem will only be found by the development of fundamentally new materials. In sharp contrast to conventional
systems based on physical mixtures of organic polymers and inorganic semiconductors or metallic materials, our chemical methodology is based on a
controlled seeded-growth approach within conducting metallopolymer materials. In this grant year, we have made progress in three main areas. First, synthesis
and study of block copolymer systems which incorporate both oligothiophenes for charge transport and metal complexes for seeded-growth have been
accomplished. We have completed detailed spectroscopic studies of these materials and we are currently exploring the use of these new materials in the
seeded-growth approach. Second, we have completed the design, synthesis, and characterization of a new type of mixed valence complex, utilizing an
electroactive oligothiophene as the bridging unit. We have used this novel ligand architecture to prepare the homodinuclear Cr+3 complex. The electronic
communication between the two metal centers via the oligothiophene has been probed as a function of oxidation state of both the metal centers and the bridge
using electrochemistry and EFR spectroscopy. These data reveal a rich and interesting electron transfer chemistry that is facilitated by the oligothiophene in its
oxidized form. Third, we have synthesized a series of alkylated oligothiophenes of different lengths as model compounds in order to study the electronic
structure of these materials on the most fundamental level. These model systems have been studied in detail by both time-resolved Raman spectroscopy and
DFT calculations to elucidate the electronic nature of the triplet excited state.
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JENNY HSIEH, I-1660, The University of Texas Southwestern Medical Center. CHEMICAL REGULATION OF ADULT HIPPOCAMPAL
NEUROGENESIS AND MEMORY.
1 ) We treated Fmr1 WT and KO mice with seven days of Isx-9 or vehicle control in two sets of experiments as detailed in our proposal. In Exp 1,
we killed the mice after seven days of Isx-9 treatment and performed BrdU labeling (one injection two hours before sacrifice) to determine changes in neural
stem cell proliferation. In Exp 2, we killed the mice after four weeks (BrdU was injected for the first week) to determine changes in new newborn neuron
survival.
2) We performed immunohistochemical staining in Fmr1 WT and KO mice treated with vehicle or Isx-9 with markers of proliferation (BrdI) and
newborn neuron differentiation (doublecortin as a marker of immature neurons and NeuN as a marker of mature neurons). We found that Fmr1 WT and KO
mice displayed comparable levels of neural progenitor proliferation and differentiation into newborn neurons. These findings are in contrast to what is
previously published by investigators in the field. One possible difference is the strain background of the Fmr1 WT and KO mice between our experiments and
the published results. Another possible difference is the methodology used to quantify newborn neuron proliferation and differentiation. Nonetheless, we did
observe that Isx-9 treatment enhanced newborn neuron differentiation in both the Fmr1 WT and KO mice, consistent with the effects of Isx-9 in mediating
adult hippocampal neurogenesis.
This next year, we will shift directions and explore the role of Isx-9 and valproic acid in seizure-induced neurogenesis and epilepsy. We have
established a mouse model of chronic temporal lobe epilepsy using the chemical convulsant pilocarpine. In pilocarpine treated mice, there is robust
proliferation and maturation of newborn neurons in the hippocampus. Recent work in our lab has shown that this seizure-induced neurogenesis is aberrant and
pro-epileptic, and suppression of aberrant neurogenesis using a genetic ablation approach can lead to a reduction in chronic seizures and behavioral
improvement (Cho et al., 2015, Nat Commun). Since genetic ablation of aberrant neurogenesis is not a feasible approach in human patients, it is worthwhile to
explore the effects of small molecule intervention of seizure-induced neurogenesis. We will treat wild type C57BI6 mice with pilocarpine to induce acute
seizures and aberrant neurogenesis. During the latent period before spontaneous seizures arise, we will treat mice with Isx-9 or valproic acid to test the
hypothesis that reducing proliferation and increasing neurogenesis will be beneficial to "rescue" normal neurogenesis, thus preventing chronic seizure
development. Alternatively, Isx-9 could enhance aberrant neurogenesis by increasing newborn neuron maturation, thus worsening chronic seizure frequency.
Either result would test our hypothesis that pro-epileptic neurogenesis contributes to epilepsy.
JULIA W.P. HSU, AT-1843, The University of Texas at Dallas. SULFUR POISONING OF COMPLEX OXIDE CATALYSTS FOR NITRIC
OXIDE (NO) OXIDATION: EFFECT OF CRYSTAL STRUCTURE AND STOICHIOMETRY.
Through optimization of synthesis conditions, we make pure-phase AMn 2 O 5 (A = Sm, Gd, Pr, Bi, and Y) and SmMnO 3 compounds, and perform
X-ray diffraction (XRD) to characterize crystallographic structures, thermogravimetric analysis (TGA) to study stability, and specific surface area (SSA)
measurements and NO chemisorption to understand gas adsorption properties. First principle simulations are carried out through employing the density
functional theory (DFT) with spin-polarized generalized gradient approximation embedded in Vienna ab-initio simulation package with plane-wave basis and
projector augmented-wave pseudopotentials. Experimental values of lattice constants and decomposition temperatures agree excellently with DFT results for
pure-phase AMn 2 O 5 . The thermal stability increases as: BiMn 2 O 5 < PrMn 2 O 5 < SmMn 2 O 5 < YMn 2 O 5 < GdMn 2 O 5 . We find that phase stability and
decomposition reactions for (Y, Pr, Sm, Gd)Mn 2 O 5 are the same: with AMnO 3 perovskite as the major impurity phase and decomposed products of AMnO 3
and Mn 3 O 4 . However, BiMn 2 O 5 shows distinctly different behavior, with binary Bi 2 O 3 as the major impurity phase and decomposed products of Bi 2 O 3 and
Mn 3 O 4 . The sp3 bonding coordination of Bi is identified to be the source of the difference by DFT modeling. For identifying potential heterogeneous catalysts,
SSA and NO uptake are two important metrics. By changing synthesis conditions, we are able to vary the SSA of SmMn 2 O 5 by a factor six. We find that NO
uptake is primarily determined by SSA. In addition, A-site element has a definitive effect on SSA and NO uptake. The catalytic sites of mullites are identified
in DFT to have smaller Mn-Mn distance and higher oxidation state compared to perovskite. While the stable surface species when exposed to NO are bridging
nitrate species or two neighboring NO 2 for both types of materials, rate-limiting step energetic barrier of the reaction and the stabilities of these surface
molecules are shown to be very different by DFT. From this comparative study, we learn that the gas adsorption and NO oxidation reaction is sensitive to the
Mn-Mn distance, which can be optimized through judicious choices of A site and B site elements in the mullite-type compounds.
HUEY W. HUANG, C-0991, Rice University. MOLECULAR MECHANISM OF MEMBRANE-ACTING ANTIBIOTIC DAPTOMYCIN.
Daptomycin, a cyclic lipopeptide, represents a new structural class of the FDA approved antibiotics. The drug interacts with the cytoplasmic
membranes of Gram-positive pathogens causing membrane permeabilization and cell death. The antibiotic activity is calcium ion-dependent and correlates
with the target membrane's content of phosphatidyiglycerol (PG), otherwise its underlying molecular mechanism is so far unknown despite years of clinical
usage and research. Here we used small angle X-ray scattering (SAXS), circular dichroism (CD) and calcium ion leakage experiments to clarify the nature of
daptomycin's binding reaction to Ca2+ and PG-containing membranes, and the effect of this reaction to the membrane's ion permeability. SAXS showed that
daptomycin in micromolar concentrations is monomeric. CD transition analyses of the binding reaction revealed that monomeric daptomycin binds to PGcontaining membranes as a dimeric complex including 3 Ca2+ and 4 PG molecules. Calcium ion leakage occurred only transiently after daptomycin was mixed
with lipid vesicles encapsulating calcium indicator Fluo-4. Compared with ionomycin, the ion permeability induced by daptomycin is transient and three orders
of magnitude smaller.
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The results clearly show that daptomycin does not form ion channels in the membranes. The transient nature of membrane permeabilization appears
to correlate with daptomycin's lipid extraction effect previously observed in giant vesicle experiments. We discuss and compare with other examples of
membrane permeabilization in the absence of ion channels. Based on molecular simulation studies, we hypothesize that lipid extraction creates transient water
pore defects which are essential for ion transfer across a membrane.
RANDALL G. HULET, C-1133, Rice University. UNIVERSAL TRIATOMIC MOLECULES BY ASSOCIATION OF ULTRACOLD ATOMS.
More than 40 years ago, Efimov predicted that resonantly enhanced two-body s-wave interactions would result in an infinite series of
interconnected three-body bound states. These have only recently been observed, however, as a consequence of the development of methods for producing
ultracold atomic gases with tunable interactions. This year we measured the effect of temperature T on the scattering-lengths where the trimers of lithium
become bound. We observe a linear dependence on T, rather than T1/2 as was previously observed in cesium. Because its molecular potentials are considerably
more compact, lithium is expected to behave more "universally" than cesium, enabling the interactions to be approximated by a zero-range model. These
results are currently being analyzed and written for publication.
In addition, we finished measurements on collisions of matter-wave solitons. Solitons are localized wavepackets in which their dispersion is
compensated by self-attraction. Matter-wave solitons are made from atomic Bose-Einstein condensates with attractive interactions. By definition, colliding
solitons pass through one another and emerge from a collision without change of shape, velocity, or amplitude. We found, however, that at the moment of a
collision, the solitons undergo a violent process in which interference produces large density oscillations. The nature of this interference depends on the
relative phase of the solitons. Under certain circumstances, where the one-dimensionality of the system is breached, the solitons can annihilate each other, or
even merge.
SIMON B. HUMPHREY, F-1738, The University of Texas at Austin. NEW POLY-CARBOXYLATED ARYL PHOSPHINES FOR THE
DESIGNED SYNTHESIS OF COORDINATION COMPLEXES AND POLYMERS.
With support from the Welch Foundation, the Humphrey group has published four new papers in the last grant year, in addition to three that are
currently under review; we have also published a book chapter with the Royal Society of Chemistry, and we have developed new technologies resulting in the
filing of four patent applications, one of which was filed as a World PCT in 2015. The PI has also given 27 invited lectures on three different continents in the
last grant year as part of his pre-tenure tour, all of which have included formal acknowledgement of support by the Welch Foundation.
In a continuation of our core research into the preparation of new Phosphine Coordination Materials (PCMs), we published a report of the in-depth
investigation of the solid-state magnetic properties of a new neodymium-based material. This material contained previously unstudied linear Nd 3 and Pr 3
clusters. The polymer provided an ideal means to study the magnetic interactions within individual clusters, because adjacent clusters were spatially separated
and resisted through-space effects. In collaboration with a theoretical chemist (P.T. Wood) at the University of Cambridge, U.K., we collected a range of
magnetic information on both the Pr and Nd analogues; we also generated a range of mathematical models to approximate the behavior of the many
paramagnetic spin states of these clusters, and compared experiment with theory. The conclusions of this study showed that the Nd material in particular
showed complex magnetic superexchange behavior at low temperatures.
Our continued attempts to prepare highly porous polymer materials resulted in the identification of a high-impact result, in which we were able to
use pure water as a reaction solvent coupled with microwave-assisted heating to prepare the new material Mg-CUK- 1. This porous polymer was so stable that
we were able to load single crystals of the material with various organic solvents, and even record single crystal X-ray structures of the guest-loaded species.
This is quite unprecedented in the field and provided in-depth structural information relating to the packing behavior of aromatic molecules inside micro-pores.
In addition, the material was able to separate isomers of xylene and divinylbezenes more efficiently than the current industrial standard approach (involving the
use of BaX adsorbant). As a result, our work was published in Angewandte Chemie and a patent was filed to protect this technology. We have already engaged
in discussions with two major petrochemical companies who refine the aforementioned aromatic feedstocks. This basic research result has opened the way for
a wealth of related projects based on the new synthetic protocol, which are already under way.
In our concomitant studies using the carboxylated phosphines to stabilize metallic nanoparticles, we have collaborated with a research group at the
University of Southern California (R. Brutchey), who are experts in nanoparticle synthesis using ionic liquid media. We applied our recently established
microwave-assisted synthesis method and compared results in classical solvents and ionic liquids. It was shown that ionic liquids were able to offer beneficial
size and shape control in the growth of small Rh nanoparticles.
We also recently published an extensive manuscript in ACS Nano, detailing the first report of metal nanoparticle catalysts based on alloys of
rhodium and silver, and rhodium and gold. These two alloys have been deemed 'immiscible', and where therefore previously unknown. We have shown how
our microwave-assisted protocol can be used to obtain stable alloys of these metals as small (3-10 nm) nanoclusters. Moreover, the catalytic reactivity of these
particles in heterogeneous alkene hydrogenation was increased by up to ten-fold, as a result of synergistic effects of the alloys. This synergy was assessed in
collaboration with theoretical colleague at U.T. Austin (G. Henkelman). We were able to clearly show that the combination of Rh and Ag or Rh and Au at the
surfaces of metal nanoparticles resulted in a balance of reagent sorption, reactivity and desorption, resulting in faster reactivity in industrially-relevant chemical
conversions. The synthesis of these previously unknown alloys in nanoparticle form represents an important step forward in the dilution of important but
expensive and rare metals such as Rh with more available metals such as Ag. This work has been patented as a world PCT in the past few months.
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GYEONG S. HWANG, F-1535, The University of Texas at Austin. FIRST-PRINCIPLES INVESTIGATION OF THE STRUCTURE,
CHEMISTRY AND PROPERTIES OF GRAPHENE-BASED NANOMATERIALS.
The inherently large surface area and electrical conductivity of graphene-like electrodes have motivated extensive research for their use in
supercapacitors. Although these properties are beneficial for the electric double layer (EDL) capacitance, the full utilization of graphene is curtailed by its
intrinsically limited quantum capacitance due to the low density of electronic states near the neutrality point. While recent work has demonstrated that
modifications to graphene can generally mitigate this limitation, a comprehensive analysis of the impact of graphene edges, which can be created during
synthesis and post-treatment, has yet to be reported. Using a theoretical approach, we have investigated the influence of graphene edges on both the quantum
and EDL capacitances using edge-passivated zigzag graphene nanoribbons (ZGNRs) in [BMIM][PF6] ionic liquid as model systems. Our findings show that
the presence of edges improves the quantum capacitance by increasing the electronic density of states, which is further amplified as the ZGNR width
decreases. Our analysis also reveals that the EDL microstructure can be noticeably altered by the edges, which in turn increases the EDL capacitance. Through
comparisons with pristine graphene electrodes, our study clearly highlights that edge defects in graphene-like electrodes can enhance supercapacitor
performance by dramatically augmenting both EDL and quantum capacitances.
TATYANA I. IGUMENOVA, A-1784, Texas A&M University. A NOVEL INTERACTION WITHIN PROTEIN KINASE C ENZYME.
We have completed the last objective (Objective 2) of the original proposal by determining the structure of the C2-V5 complex by NMR. To
publish this work in a high-profile journal, we need to validate our structural model in full-length PKC. Towards this objective, we have:
(1) Successfully expressed the full-length PKCα in insect cells. The expressed PKCα has two fluorescent proteins, mCerulean and mCitrine
attached to the N- and C-termini, respectively. Guided by the structural information about the C2-V5 complex, we generated and purified several variants of
PKCα, where mutations were placed at the C2-V5 interface.
(2) Conducted Forster Resonance Energy Transfer (FRET) experiments on purified fluorescent PKCα variants to probe their conformation. If our
structural models were correct, then the perturbation of the C2-V5 interface would result in a more "open" PKC conformation. All variants showed reduced
FRET efficiencies between the N- and C-termini, thereby validating our structural model,
(3) The final set of experiments aims to probe the translocation of PKC variants to membranes using protein-to-membrane FRET in live cells. The
rationale here is that destabilization of the C2-V5 interface will result in faster translocation to the membranes in response to PKC agonists. We have
constructed all necessary plasmids and established a collaboration to conduct this work.
The second direction was to lay the foundation for probing V5 interactions with other PKC domains. There is evidence that VS - through a different
motif- is involved in auto-inhibitory interactions with the C1 domain. We have developed and published the expression and purification protocols for the fulllength regulatory domains of PKC. We were able to obtain for the first time sufficient quantities of the entire PKC regulatory domain that contains both C2 and
C1, which will serve as V5 interaction partners.
BRENT L. IVERSON, F-1188, The University of Texas at Austin. UNDERSTANDING A NEW FAMILY OF REPORTING MOLECULES.
We continue to study the remarkable stimuli-responsive properties of the aromatic conjugated monoalkoxynaphthalene-naphthalimide donoracceptor dyad shown to the left. The dyad, which is highly solvatochromic, also displayed thermochromic (orange to yellow when heated), mechanochromic
(orange to yellow with increased pressure) and vapochromic (yellow to orange when exposed to the vapor of certain solvents) stimuli-responsive behavior in
the solid-state with repeatable cycles of color changing. Shown in the figure is a single orange crystal of the dyad changing color (orange to yellow) while
being heated at 110° C for one minute. Structural and spectroscopic studies indicated that the stimuli-responsive behavior is the result of an unprecedented
180° molecular rotation of roughly half the molecules wherein the thermodynamically more stable head-to-head stacked orange crystalline solid interconverts
with a head-to-tail stacked soft-crystalline yellow mesophase. We believe this dyad material, and especially the new derivatives we are currently investigating,
will turn out to be an important new family of "smart pigments" because of their unusually dramatic change in color caused by changes in temperature, solvent
vapor, pressure and perhaps other stimuli we have not discovered yet.
Although I chose to focus on the materials application of our molecules, studies of related derivatives that bind DNA are also advancing well,
including the identification of DNA-binding modules with new specificity.
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MAKKUNI JAYARAM, F-1274, The University of Texas at Austin. COMPLEX ACTIVE SITES FOR PHOSPHORYL TRANSFER:
CONTINUED CHEMICAL, BIOCHEMICAL, BIOPHYSICAL AND STRUCTURAL ANALYSES.
A. We made further progress on the single molecule analysis of Cre and Flp active site mechanisms for promoting the pre-chemical and chemical
steps of site-specific recombination. The analytical tool employed is tethered particle motion (TPM), in which the Brownian motion (BM) amplitude of a
polystyrene bead reports on the individual steps of recombination by the characteristic changes in the length of the DNA tether to which it is attached. We
identified similarities and differences between Cre and Flp in how individual members of their conserved catalytic pentad residues contribute kinetically and
thermodynamically to the pre-chemical steps of recombination, namely, the formation, maturation and dissociation of 'non-productive', 'pre-synaptic' and
'synaptic' complexes. The findings were published in Nucleic Acids Research.
B. The analyses of the stereochemistry of Cre and Flp site-specific recombination by stereospecific suppression of active site mutants by
methylphosphonate (MeP) substituted DNA were successful. Reactions of stereochemically pure R P or S P MeP mapped specific interactions of two conserved
catalytic arginine residues (Arg-I and Arg-II) with the non-bridging oxygen atoms of the scissile phosphate. Although the combined catalytic contributions of
Arg-I plus Arg-II are similar between Cre and Flp, the individual contributions of Arg-I and Arg-II are not identical between the two recombinases. The
utilization of the active site tyrosine (productive recombination) versus water (abortive DNA damage) as the nucleophile in the MeP strand cleavage reaction
suggests that active-site DNA interactions are selected not only to promote the normal reaction but also to dissuade antithetical side reactions.
C. Experiments using fluorescence-tagged reporter plasmids have provided additional evidence for the chromosome coupled segregation of the
budding yeast selfish plasmid-2 micron circle during mitotic and meiotic cell divisions. Further mechanistic analyses of plasmid segregation are in progress.
JEAN X. JIANG, AQ-1507, The University of Texas Health Science Center at San Antonio. IDENTIFICATION OF SODIUM AND
GLUTAMINE BINDING OF SNAT1 AMINO ACID TRANSPORTER USING MATAGENSIS SCANNING APPROACH.
SNAT1 is a member of system N/A amino acid transport family that primarily expresses in retina and neuron, and mediates the transport of Lglutamine. We show that SNAT1 is an N-glycoprotein expressed in neurons. Here we use N-glycosylation as guidance to determine the localization of amino
acid residues and domains. We identified three glycosylation sites at asparagine residues 251, 257 and 310 in SNAT1 protein, and that the first two are the
primary sites. The biotinylation and confocal immunofluorescence analysis showed that the glycosylation-impaired mutants as well as de-glycosylated SNAT1
were equally capable of expressing on the cell surface. However, L-glutamine and MeAIB transport was significantly compromised in N-glycosylation
impaired mutants and de-glycosylated SNAT1 as compared to the wild-type control. Together, these results suggest that SNAT1 is an N-glycosylated protein
with three glycosylation sites at 251, 257 and 310 and these three residues are localized at the extracellular domains of SNAT1.
JIN JIANG, I-1603, The University of Texas Southwestern Medical Center. STUDY OF CHEMICAL MODIFICATION IN CELL SIGNALING.
Cell-cell signaling occurs in specialized subcellular compartments. One such cell-signaling center is the primary cilium, a microtubule-based
plasma membrane protrusion found in most mammalian cells. Primary cilia regulate many essential cellular processes and their malfunction attributes to
numerous human disorders collectively called ciliopathy. Recently, the primary cilium has been implicated in transducing extracellular signals, most notably,
the Hedgehog (Hh) signal. Hh family of secreted proteins plays pivotal roles in both embryonic development and adult tissue homeostasis. Deregulation of Hh
signaling activity has been linked to numerous human diseases including birth defects and cancer. Most of the Hh signaling components including the Gli
family of Zn-finger transcription factors are localized at the primary cilium in order to transduce the Hh signal; however, the mechanisms by which these
proteins are targeted to the primary cilium have remained poorly understood.
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We have identified a novel nuclear localization signal (NLS) called PY-NLS located in the N-terminal region of all three Gli proteins as well as
their Drosophila counterpart Ci. Mutating the PY-NLS motif in G1i2 diminished its ciliary localization, which can be rescued by replacing with the PY-NLS
from Ci. RNAi knockdown of importin-β2, which interacts with PY-NLS, also affected ciliary localization of G1i2 but not Smo, suggesting that the PYNLS/importin-β2 nuclear import mechanism is responsible for Gli ciliary targeting. In addition to the PY-NLS motif, a C-terminal region in G1i2 is also
required for its ciliary localization. We are in the process of reconstitution of ciliary localization signals sufficient to target a heterologous protein to the
primary cilium. We are also testing the effect of importin-β2 inactivation on Hh signaling both in cultured cells and in vivo.
NING JIANG, F-1785, The University of Texas at Austin. ERROR-FREE HIGH-THROUGHPUT GENE SEQUENCING.
During the third year of the award, we applied the newly developed antibody repertoire sequencing tool, MIDCIRS, to study antibody repertoire in
children in response to malaria infection. We found an unexpected high level of somatic hypermutations in infants as young as three months old. This suggests
that infants have the ability to fine tune their antibody which has not been demonstrated before. We are preparing the manuscript to be submitted in late June.
In addition to this tool development and its application in antibody repertoire sequencing in malaria infection, we also developed a method to
directly measure T cell receptor affinity on primary human T cells in a high-throughput fashion. This method will revolutionize the way people study T cell
biology and will have a profound impact on T cell based immunological disease therapies. We are also preparing the manuscript to be submitted in late July.
QIU-XING JIANG, I-1684, The University of Texas Southwestern Medical Center. CryoEM STUDIES OF IP 3 R IN NEW CHEMICALLY
ENGINEERED MEMBRANES.
We made three major discoveries. 1) We found that the interacting-partner of IP 3 R in the secretory granules, chromogranin B (CHGB), by itself is
sufficient to insert into the membrane and form an anion channel. In INS-1 cells, the CHGB anion conductance is required for luminal acidification of
secretory granules and for maturation of proinsulin into insulin. Our cell-based studies also found that the role of CHGB in the biogenesis of secretory granules
and its function in the acidification are separated, paving a new avenue to study these two functions independently. Our studies suggest that there is no need of
another CLC type chloride channel (or H+/CI- exchanger) in the granules. The conservation of CHGB from protists to human suggests that its channel function
probably is fundamentally important for the intracellular membrane systems. We are working on defining the molecular determinants of the anion selectivity
and the pore-lining residues that are important for ion conduction. 2) Using chemically engineered ChemiC films, we were able to select CHGB dimers onto
the grids and collected a high-resolution dataset to calculate a 3D reconstruction at ~9.5Å. The secondary structure prediction of CHGB is largely coiled-coils,
making it necessary to collect a large dataset to reach near atomic resolution. Our study found that CHGB forms a parallel dimer in solution and probably has
to oligomerize in order to insert into the membrane and form an anion channel. 3) We successfully inserted IP 3 R into bead-supported small vesicles.
Polystyrene beads were used to anchor the receptors and reconstitute membranes around them. We used a Titan-Krios scope at Holland and successfully
performed 3D classification and obtained a 3D reconstruction of the IP3R at 10.5 Å, a map showing clear features for the 6TM pore domain as well as the S1S4 helical bundles similar to the RyR. The structure takes the same shape as what we obtained in the past, making it possible to move onto the structure
determination at a subnanometer resolution. These progresses set the stage for us to study the IP3R and its interaction with the CHGB in chemically engineered
membranes.
YOUXING JIANG, I-1578, The University of Texas Southwestern Medical Center. STRUCTURAL AND FUNCTIONAL STUDIES OF RCKREGULATED POTASSIUM CHANNEL.
Over the past year, we have performed structural studies on a novel plant nucleolus membrane channel DMII (also named Castor or Pullux) that
plays an essential role in the symbiosis between legumes and bacteria (rhizobium) or fungi (arbuscular mycorrhizal) for nitrogen fixation. We have
demonstrated that the channel functions as a tetramer and its C-terminal ligand binding domain of each subunit contains two tandem RCK domains just like the
other RCK-regulated K+ channels. Interestingly, this channel is unlikely to be K+ selective. Our structural study reveals multiple Ca2+ binding sites on each
subunit, suggesting that the channel is regulated by Ca2+. We are now taking multiple approaches to characterize the ion selectivity and gating properties of this
dual RCK-containing, ligand gated channel.
Part of Welch funding was diverted to support the study of the ion selectivity mechanism of K+ channels using non-selective NaK channel and its
mutants as the model systems. We have structurally characterized the binding profile of Rb+, Cs+ and Ba2+ in NaK2K, a K+ selective NaK mutant, and provided
structural insights into the so-called Ba2+ lock-in phenomenon in K+ channel. This study was published in 2014 in JGP. Over the past several years, we have
also been using CNG-mimicking NaK2CNG mutants to recapitulate the ion selectivity properties of cyclic nucleotide gated (CNG) channels. Recently, we
have determined the structural basis of the weak Ca2+ block observed in the Drosophila CNG channel by constructing a NaK chimera, which we called
NaK2CNG-Dm, that contained the Drosophila selectivity filter sequence. We have demonstrated both structurally and functionally that a simple replacement
of a threonine for a proline in Drosophila CNG channel has likely given rise to a distinct selectivity filter conformation that results in weak Ca2+ block. This
study was recently accepted for publication in JGP.
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JIN JIANPING, AU-1711, The University of Texas Health Science Center at Houston. DISSECTION OF MECHANISMS FOR
POLYUBIQUITIN CHAIN SYNTHESIS.
Linear polyubiquitin chain is important for NF-κB activation and inflammation response. Recent studies indicated that linear polyubiquitin chain is
important for cell survival as well. However, the mechanism by which the LUBAC ubiquitin ligase synthesizes linear polyubiquitin chains is still unclear. In
this proposal, we will determine how linear polyubiquitin chain is produced by different pairs of E2 and E3 enzymes and analyze the roles of E3 and ubiquitin
surface residues in linear polyubiquitin chain formation. In the third year of our research, we have started to investigate the detailed mechanism by which the
LUBAC ubiquitin ligase regulates the cytokine-induced NF-κB activation. We have found that the LUBAC ubiquitin ligase controls the proteolysis of IκBα in
a cytokine dose-dependent matter using RNA interference (RNAi) technique. We were able to rescue the RNAi phenotype by expressing siRNA-resistant
cDNA of the subunits of the LUBAC ubiquitin ligase. We proved that the ubiquitin ligase activity of HOIP, the enzymatic subunit of the LUBAC ubiquitin
ligase, is essential for cytokine-induced IκBα ubiquitination and degradation. One very exciting research result we have is about the relationship between the
LUBAC ubiquitin ligase and p97, an important ATPase in NE-κB activation. We have found that p97 interacts with LUBAC and controls its recruitment to the
TNF receptor complex (TNFRC) upon TNFα stimulation. Without p97, the LUBAC ubiquitin ligase is unable to assemble the linear polyubiquitin chains on
RIP1 kinase. As a consequence, the IKK protein kinase is unable to be activated and the TNFα-induced NF-κB activation is attenuated. Furthermore, we have
found that TNF receptor is ubiquitinated upon TNFα stimulation and the ubiquitination of TNF receptor depends on p97. Currently, we are investigating
whether TNF receptor is ubiquitinated via the linear ubiquitin chain by the LUBAC ubiquitin ligase.
KENNETH A. JOHNSON, F-1604, The University of Texas at Austin. KINETICS OF HEPATITIS C VIRAL RNA-DEPENDENT RNA
REPLICATION.
We have nearly completed our characterization of the kinetics of incorporation of four nucleoside analogs provided to us by Alios Biopharma (2'Cmethyl cytidine, 2'C-methly guanosine, 2'C-methyl-2'fluoro cytidine and 2'fluoro 5'-iodo uracil - each in their triphosphate form). In each case the analogs are
incorporated by the polymerase with modestly reduced efficiency compared to normal nucleotides (6 to 75-fold slower). However, each nucleotide is also
susceptible to removal by an ATP-dependent excision reaction catalyzed by the polymerase in a reaction that is analogous to the reverse of the normal
polymerization reaction, but with the gamma phosphate of ATP acting as a nucleophile to reverse the reaction producing a dinucleotide tetraphosphate. This
species can also act as an efficient substrate for polymerization so that it is incorporated back into the RNA. We are also monitoring the kinetics of
incorporation of the next correct base on top of each nucleoside analog. Although the analogs are designed to act as chain terminators, they each retain a 3'OH
on the ribose, which can allow extension by the next nucleotide. Thus to fully quantify the effectiveness of each analog as a chain terminator to poison viral
RNA replication, we are measuring the rates of incorporation, extension (by the next base) and excision (by ATP). Although the observed reactions are
complex, we can model the kinetics by including each step in the reaction and can fit the data based upon numerical integration of rate equations without
simplifying assumptions. Ultimately, these studies will allow us to put a firm number on the effectiveness of each analog as a chain terminator to block viral
replication. Studies on a series of analogs can then help to identify the best inhibitor.
KEITH P. JOHNSTON, F-1319, The University of Texas at Austin. TUNING INORGANIC AND ORGANIC NANOCLUSTERS
ASSEMBLED FROM PRIMARY NANOPARTICLES.
Gold plasmonic nanoparticle clusters composed of primary particles were synthesized by colloidal assembly to achieve strong absorbance in the
near infrared region. The thermodynamic and kinetic aspects of self-limited growth were manipulated to control the cluster size, as guided by a model based on
statistical mechanics. Highly crystalline iron oxide nanoclusters were synthesized with extremely high magnetic susceptibilities by controlling nucleation and
growth in aqueous dispersions. The iron oxide nanoparticle clusters were used to increase the interfacial activity of grafted polymers at the dodecane/water
interface by 30 fold. Furthermore, iron oxide nanoparticles were grafted with zwitterionic polymers to achieve ultra-weak interactions with solid surfaces. In
our work in colloidal synthesis of electrocatalysts, a new mechanism for the electrolysis of water using oxygen from the surface lattice oxygen of perovskites
was developed. On the basis of a lattice oxygen mediated pathway, SrCoO 2.7 was designed with a surface area based specific activity 10 fold greater than that
of the leading industrial precious metal catalyst. In our work on organic systems, the viscosity of dispersions of proteins has been reduced by weakening both
the hydrophobic and electrostatic attraction between protein molecules upon adding high concentrations of cosolutes. Furthermore, the cosolutes stabilize the
protein clusters against aggregation by modifying the intermolecular interactions.
RICHARD A. JONES, F-0816, The University of Texas at Austin. MOLECULAR PRECURSORS TO NEW FUNCTIONAL MATERIALS.
We have continued to make progress in the two main areas focused on the study of molecular precursors to functional materials. Studies on the
design and synthesis of mononuclear precursors for the chemical vapor deposition (CVD) of thin films rhodium and nickel using the novel monodentate ligand
3,4-bis(trifluoromethyl)pyrrolyl have now been published. We have also published details of an alkaline flow battery based on the coordination chemistry of
iron and cobalt. This work was done in collaboration with the group of Professor A. J. Bard of this department.
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Our work on the chemistry of the lanthanides has progressed in two main areas. Firstly, we have continued to explore the design and synthesis of
large cluster assemblies, which are stabilized by long-chain Schiff base ligands. In a significant number of cases the materials self-assemble into drum-like
clusters which we have used the term "nano-drums" to describe. We have isolated, characterized and published examples of nano-drums with 30, 32 and 56
metals and many of them exhibit enhanced near-infra-red luminescence properties. We have also begun to explore the use of these materials as molecular
nanoparticles for optical imaging applications in biological systems and have published two papers describing our work. Lastly, we have published studies
describing near-infra-red (NIR) luminescent Zn-Ln Wolf type II metallopolymer hybrid materials.
KARL M. KADISH, E-0680, University of Houston. ELECTROCHEMISTRY AND SPECTROELECTROCHEMISTRY OF COMPOUNDS
WITH MULTIPLE REDOX CENTERS.
One goal of our research is to unify descriptions of porphyrin, corrole and phthaiocyanine electrochemistry with that of related hybrid macrocycles
while also improving our ability to predict and tulle redox activity of the compounds for applications in a variety of areas. To help accomplish these goals we
have continued to elucidate the electrochemistry. spectroelectrochemistry and electrocatalytic activity for different series of compounds having multiple redox
centers. Selected examples of compounds characterized over the last twelve months include (i) pentametallic derivatives of porphyrazines, (ii) porphyrins,
corroles and phorphyrazines with both π-extended and π-linked systems, (iii) core expanded porphyrins, (iv) porphyrins and corroles with covalently linked
ferrocene or pilosphoryl groups. (v) N-confused tetraarylporphyrins and (vi) new heteroleptic triple decker complexes having mixed corrole and
phthalocyanine macrocycles, compounds which had never before been synthesized. We also continued to examine the redox properties of (vii) new dirhodium
and diruthenium complexes, some of which were linked with porphyrins or corroles and (viii) we demonstrated how electrosynthesis could he used to generate
novel corroles and porphyrins with fused π-ring systems whose preparation was difficult or not possible using standard synthetic techniques. Other ongoing
projects initiated during the last year include detailed studies of: (ix) free base porphyrins with an emphasis on how solvent, supporting electrolyte and
structure influence the redox and acid-base properties of these compounds, (x) water soluble porphyrins with sulfonate or carboxylate groups, (xi) cationic
porphyrins N-alkyl pyridyl groups and (xii) mixtures of associated anionic and cationic porphyrins, one example being given by tetra anionic and tetra cationic
derivatives of Man(III) complexes. These studies and others will be continued during the coming year.
CRAIG D. KAPLAN, A-1763, Texas A&M University. BIOCHEMISTRY OF THE RNA POLYMERASE II ACTIVE SITE.
We have published two papers, and a third paper (in collaboration with the Calero lab at the University of Pittsburgh) has been accepted at
Molecular Cell. This latter work illustrates the first time the architecture of the complete Pol II transcription bubble while revealing a native structure of the Pol
II trigger loop –the key domain for substrate recognition and catalysis– in the absence of substrate. The architecture of this stabilized, NTP-unbound state
indicates how trigger loop states might communicate to other parts of the Pol II enzyme, and allows rationalization of a wealth of known trigger loop mutants.
This is an important structure that will influence how we think about transcription mechanisms.
We have pursued immediate experiments regarding function of SsI2 subunit of TFIIH in directing promoter scanning by the Pol II initiation
complex. We remain interested in TFIIF as stated in our proposal, however our recent work has indicated that SsI2 studies are likely to be of high impact and
high intellectual value. Our preliminary data point to Pol II scanning being a possibly universally conserved initiation mechanism, where previously it had been
assumed to be limited to yeast or fungi. Because of this, we are now generating biochemical reagents to dissect SsI2 function and analyze how it controls
initiation behavior. We have succeeding in identifying a number of classes of SsI2 alleles that confer different initiation phenotypes. We believe these
phenotypes are underlain by distinct biochemical defects in SsI2 activity (a DNA translocase required for promoter opening).
ADRIAN T. KEATINGE-CLAY, F-1712, The University of Texas at Austin. PREPARATIVE BIOCATALYTIC SYNTHESIS OF COMPLEX
POLYKETIDES.
Our lab has made good progress on many fronts. We structurally and functionally characterized enzymes with biocatalytic potential from the
spinosyn polyketide synthase, including the glycosyltransferase SpnP (Isiorho et al., 2014) and the putative Diels-Alderase SpnF (Fage et al., 2015). We have
made progress understanding one of our most utilized classes of enzymes, the ketoreductase, in terms of its epimerization activity (Garg et al., 2014) and
stereocontrolled reduction (Mugnai et al., 2015; Bailey et al., submitted). We structurally and functionally characterized a mysterious enoyl isomerase from the
bacillaene polyketide synthase (Gay et al., 2014a). To help express and purify many of our enzymes, we generated the ligation-independent cloning plasmid
pGAY28 (Gay et al., 2014b). Several projects in the lab are making good progress but have not yet been published. We have several crystal structures of
enzymatic domains from trans-acyltransferase polyketide synthases that inform us about the architectures and activities of assembly line synthesis. We have
functionally characterized a rare class of assembly line enzyme, the methyltransferase, which inserts methyl branches into polyketide chains. We have
employed a biosynthetic β-ketothiolase from a polyhydroxyalkanoate pathway with substrates that do not contain a Coenzyme A moiety; based on a crystal
structure, we were able to rationally engineer it to accept α-methyl substituted diketides (Fage et al., in revision). We are close to completing the
chemoenzymatic synthesis of several triketide lactones using a synthetic route that could be developed into a general polyketide synthesis protocol. In
collaboration with Patrick Cirino (University of Houston), we have also developed a polyketide sensor capable of responding to triketide lactones. We will use
this sensor to guide the directed evolution of polyketide synthase modules so they will become proficient in converting diketides fed to them to desired
triketides containing up to four contiguous stereocenters.
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SEAN M. KERWIN, F-1298, The University of Texas at Austin. REARRANGEMENTS OF ALKYNYLAZOLES.
We have expanded the investigation of N-alkynylazole chemistry by exploring the synthetic utility of N-alkynylpyrrole cyclizations. Our initial
focus has been on employing N-alkynylpyrroles in the synthesis of naturally occurring spiroketals, such as pollenopyrroside A and on the aza-Bergman
cyclization cascade reactions of 1,2-dialkynylpyrroles, such as 1. In the first case, we have completed a model study of the key spirocyclization proposed in our
approach to pollenopyrroside A. Sequential treatment of N-alkynylpyrrole 2 with AuCl and TFA leads to regiospecific spirocyclization affording the
pollenopyrroside A model compound 3. Following the successful completion of this model study, work towards synthesis of the natural product is in progress.
In the second case, mild thermolysis of the dialkynylpyrrole 1 in THF affords the spirocycle 4. This transformation is proposed to proceed via an aza-Bergman
cascade to a cyclopentapyridine carbene intermediate, which is trapped as a THF ylide that subsequently undergoes a Stevens rearrangement. We are now
exploring intramolecular trapping of these thermally-generated cyclopentapyridine carbenes and the application of this fascinating cascade reaction to the rapid
construction of complex natural products.
CHING-HWA KIANG, C-1632, Rice University. SINGLE MOLECULE STUDIES OF MOLECULAR INTERACTIONS OF BIOLOGICAL
MACROMOLECULES.
Understanding the thermodynamics and mechanics of biological macromolecules through single molecule force studies has benefited from
precision nanoscale distance and piconewton force measurements, allowing us to gain insight into protein-protein, protein-nucleic acid, and protein-cell surface
interactions. Using atomic force microscope force studies, we found that, unlike the multimeric von Willebrand factor (VWF), which has two folded states that
can be switched with mechanical forces, VWF dimers are not capable of self-association under shear into a conformation analogous to that attained by sheared
large VWF multimers. We have also demonstrated that, similar to the Jarzynski's equality, the Crooks fluctuation theorem can be used to reconstruct the full
free energy landscapes. In addition, when the free energy landscapes exhibit multiple folding pathways, one can use the Jarzynski's equality to reconstruct
individual free energy pathways if the experimental data show distinct work distributions. We applied the method to reconstruct the overstretching transition of
poly(dA) to demonstrate that the nonequilibrium work theorem combined with single molecule force measurements provides a clear picture of the free energy
landscapes. We have combined imaging and force studies to study extracellular matrix proteins and their mechanical properties in solution. Such studies pave
the way for future investigation of multiscale systems including molecular-molecular, molecular-cellular, cellular-cellular, and cellular-microenvironment
interactions.
THOMAS C. KILLIAN, C-1844, Rice University. CREATION OF HALO MOLECULES WITH AN OPTICAL FESHBACH RESONANCE.
During the first year of this grant, we published a combined experimental and theoretical study of the spectroscopy of molecular transitions that will
be used to create Halo molecules in several isotopes of strontium (Borkowski et al, 2014). With critical support from theory colleagues, we identified strong
mixing of molecular potentials at short range that alters the mass scaling one would expect for binding energies of molecular levels. A long review paper on
creation of ultracold gases of strontium was published as a book chapter (Stellmer et al, 2014). We are currently making improvements in our laser trap for the
ultracold molecules, which will be based on an optical-lattice configuration formed by the interference of six laser beams. This creates a three-dimensional
array of micro-traps that will allow us to isolate individual molecules and study their properties in the absence of molecule-molecule collisions that would
greatly shorten the molecular lifetime. The first experiments in the new configuration are planned for the end of the summer. We also have an article under
review on extremely long-range strontium molecules formed from a ground state atom and a highly excited Rydberg atom (DeSalvo et al, 2015), and we
published an article from older data on a carbon-chain molecule of interest to interstellar chemistry (Cooksy et al, 2015).
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CHONGWOO A. KIM, AQ-1813, The University of Texas Health Science Center at San Antonio. STRUCTURE OF AN EPIGENETIC
REGULATORY COMPLEX.
My lab has accomplished our major research goal of the original proposal. We have determined the high resolution three dimensional structure of a
four component epigenetic complex called the BCOR complex. We have also moved forward toward determining the structure of other epigenetic complexes.
The BCOR complex
The BCOR complex is a 10 component epigenetic complex whose assembly regulates its histone post-translational modification activities. We have
determined that four proteins of the complex, PCGF1, BCOR, KDM2B and SKP1 constitute the core of the complex as it unites the two histone modifying
activities of the BCOR complex. We have successfully determined the high resolution three dimensional X-ray crystal structure of the BCOR complex core
(Fig. 1). The structure confirms the hierarchical assembly of the complex which indicates the histone modification activities would be correlated to its
assembly.
Toward the structure determination of Polycomb Repression Complex 1
We have used a similar hierarchical assembly strategy to isolate and grow diffracting crystals of the core of a different epigenetic complex called
Polycomb Repression Complex 1 (PRC1). PRC1 has long been investigated and its structure has been highly sought after given the important role PRC1 plays
in epigenetic regulation and disease. The success of this project has only been possible with the funds provided by the Welch Foundation.
TAE-KYUNG KIM, I-1786, The University of Texas Southwestern Medical Center. BIOCHEMICAL CHARACTERIZATION OF A NOVEL
CLASS OF NONCODING RNAS.
Our study on the eRNA function and mechanism in neural gene expression and plasticity has been significantly developed in the previous year. We
have focused on investigating the molecular mechanism by which eRNAs contribute to the activation of target gene expression using two neuronal genes (Arc
and Gadd45b) as a model system. We found that upon neuronal activation, eRNAs are rapidly expressed prior to target mRNA induction, and then interact
with the negative elongation factor (NELF) complex whose function is to pause RNA polymerase II (RNAPII) near promoter regions. NELF can stably
associate with RNAPII by interacting with nascent RNA emerging from RNAPII. We show that eRNAs can act as a decoy for NELF to disrupt the interaction
between NELF and nascent RNA. Together with other regulatory activities of transcription elongation factors, our data demonstrate that eRNAs play a
modulatory role in transcriptional activation by facilitating the RNAPII transition from pausing to productive elongation. This work has been published in
Molecular Cell. The NELF-induced RNAPII pausing is a genome-wide regulatory mechanism thought to be responsible for allowing rapid and synchronous
gene expression. Neurons are particularly sensitive to this type of regulation to ensure the precise and synchronous induction of gene expression-dependent
plasticity throughout the relevant neural circuits. Our findings further reveal the functional significance of eRNA activity in this neural plasticity mechanism by
illustrating the spatiotemporally regulated action mechanism of eRNAs in neuronal gene expression. In parallel, we have begun examining the role of eRNAs
in an in vivo context using a fear conditioning behavioral assay. We already confirmed that eRNAs are induced in intact brain by sensory stimulation. Besides,
preliminary analysis shows that reducing Arc eRNA expression in the hippocampus CA1 sub-region selectively impairs the formation of long-term fear
memory. Additional work is on the way to fully establish the significance of eRNA function in cognitive function.
DOUGLAS J. KLEIN, BD-0894, Texas A&M University at Galveston. CHEMICAL MODELS: CLASSICAL TO QUANTUM-THEORETIC.
The development and application of a diversity of models for molecules and nano-structures continues, with connection to classical chemical ideas.
First, interest continues in different topologically arranged nano-structures, especially for conjugated-carbon pi-networks, including: ordinary benzenoids,
fullerenes, pi-network polymers, buckytubes, defected graphenes, nano-cones, and "super-polyhedra". Some attention continues to be directed to resonating
valence-bond (VB) theory, including foundations for the models and also for E. Clar's "aromatic-sextet" ideas. Weak pairing of electrons (and consequent
magnetic & electrical properties) for some novel nano-structures is being investigated, often utilizing our resonating VB ideas as well as conventional
molecular orbital (MO) ideas. Fundamental topological-structural characterizations of dislocations and disclinations as decorations or defects in extended
conjugated carbon-network species are being pursued, and developed, including in terms of both MO and VB theory.
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Further, progressive molecular reaction networks have been mathematically characterized as a type of partially ordered set, and associated theory
has been and continues to be utilized, e.g., to enable selected isomer enumerations and to interpolate/extrapolate molecular properties. Study continues of some
novel borane and carborane based moieties with icosahedral cores, especially regarding nano-conglomerates of their monomers. Several related chemical
graph-theoretic topics have been considered or are under consideration, especially involving novel chemistry or mathematics, which then is pursued.
STEVEN A. KLIEWER, I-1558, The University of Texas Southwestern Medical Center. CHARACTERIZATION OF THE ENDOGENOUS
LIGAND FOR THE IMMUNOMODULATORY ORPHAN NUCLEAR RECEPTOR RORγ.
A focus of our laboratory has been to elucidate the function of the hormone FGF15, which is induced in the small intestine in response to bile acids
activating the nuclear receptor, FXR. Based on genetic data, we proposed that FGF15 acts on liver as a postprandial signal to repress bile acid synthesis and to
stimulate glycogen synthesis. However, due to FGF15's poor antigenic properties, an assay to detect FGF15 in blood has not been available. To overcome this
deficiency, we developed a stable isotope standards and capture by anti-peptide antibodies selected reaction monitoring (SISCAPA-SRM) assay that combines
immuno-enrichment with mass spectrometry. Using this assay, we have shown that FGF15 circulates in the blood at the concentrations that are required for it
to activate its receptor. Moreover, FGF15 is induced in response to feeding and synthetic FXR agonists. In complementary experiments, we have demonstrated
that mice selectively lacking the FGF15 co-receptor protein, βKlotho, in hepatocytes have marked increases in hepatic bile acid synthesis and decreases in
hepatic glycogen concentrations. Taken together, these data demonstrate unequivocally that FGF15 serves as a hormone to regulate postprandial metabolism in
the liver.
A second focus of the laboratory has been elucidating the function of the C. elegans nuclear receptor, DAF-12. Under favorable nutrient conditions,
DAF-12 is activated by dafachronic acids, hormones that commit the larvae to reproductive growth. We have found that, in addition to its well established role
in controlling developmental gene expression, DAF-12 also regulates metabolism, including the oxidation of fatty acids. Thus, DAF-12 coordinates energy
homeostasis and reproductive growth. Importantly, DAF-12 and its functions are conserved in human parasitic nematodes, including Strongyloides stercoralis.
Thus, inhibition of DAF-12 or its downstream signaling pathways represents a potential therapeutic approach for treating infection with S. stercoralis or other
parasitic nematodes. We are currently screening for small molecule inhibitors of S. stercoralis DAF-12 to directly test this hypothesis.
CHE MING KO, A-1358, Texas A&M University. THEORETICAL STUDIES OF HEAVY ION COLLISIONS.
For heavy ion collisions at energies near the pion production threshold, we have used a relativistic transport model to study the effect of medium
modification of the pion production threshold. We have found that both the total pion yield and the ratio of produced negatively to positively charged pions are
enhanced by the medium effect, and available experimental data can be described by using a relative stiff nuclear symmetry energy in the transport model. For
heavy ion collisions leading to the production of a baryon-rich quark matter, we have continued to use a partonic transport model to study the mean-field
effects on the elliptic flows of quarks and antiquarks. Including the vector mean field, which is repulsive for quarks and attractive for antiquarks, we have
found a splitting in the elliptic flows of quarks and antiquarks as well as in those of final hadrons and their antiparticles, as seen in experiments carried out at
the Relativistic Heavy Ion Collider. Based on a kinetic description of charmonium dissociation and production in the expanding quark-gluon plasma that is
described by an ideal hydrodynamic model, we have studied the ratio of the nuclear modification factor of the excited to that of the ground-state charmonium
in p+Pb collisions at the Large Hadron Collider. We have found that this ratio is significantly suppressed in the most central collisions as a result of hot
medium effects. Using the finite temperature QCD sum rule with the gluon condensate determined from the lattice QCD, we have determined the strength of
the charmonium wave function at origin in a hot dense medium and found that it is similar to that obtained from the solution of the Schroedinger equation for a
charm and anticharm quark pair in a potential given by their free energy from lattice calculations. Based on the space-time correlator of heavy quark vector
currents in a hydrodynamic background and the in-medium properties of quarkonia, we have calculated their formation times in relativistic heavy ion collisions
and found them to be increased in comparison with their values in vacuum. Taking into consideration of their longer formation times in hot dense medium, we
have further found that the survivability of quarkonia in a heavy ion collision is substantially enhanced.
JENNIFER J. KOHLER, I-1686, The University of Texas Southwestern Medical Center. DISCOVERING TOXIN RECEPTORS WITH
PHOTOCROSSLINKING SUGARS.
Over the past year, we used metabolically incorporated photocrosslinking sugars to conduct experiments aimed at identifying receptors for three
bacterial toxins: (1) cholera toxin, (2) E. coli heat-labile toxin, and (3) pertussis toxin. We discovered that cholera toxin binds to glycoproteins, not the
canonical receptor GM1, on the surface of colonic epithelial cells. We determined that fucose is an important determinant of cholera toxin binding to colonic
epithelial cells and mediates host cell intoxication. A manuscript describing these results has been submitted. Preliminary data for E. coli heat-labile toxin
indicate that it also recognizes glycoproteins on the surface of host colonic epithelial cells, although the glycan specificity of heat-labile toxin is distinct from
that of cholera toxin. To study pertussis toxin, we established a collaboration with Nicholas Carbonetti (University of Maryland). Preliminary results indicate
that pertussis toxin recognizes N-linked glycoprotein displayed on the surface human respiratory epithelial cells. For heat-labile and pertussis toxin,
identification of the protein and glycan components of the crosslinked receptors is in progress.
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We also performed experiments aimed at improving the performance of metabolically incorporated photocrosslinking sugar analogs. We identified
a sialidase that selectively removes naturally-occurring sialic acid (Neu5Ac) from cell surfaces while leaving photocrosslinking sialic acid (SiaDAz) intact. We
showed that treating cells with this sialidase improves SiaDAz-mediated crosslinking (manuscript in revision for ACS Chem. Biol.). For our photocrosslinking
GlcNAc analog (GlcNDAz), we discovered that several of the endogenous enzymes that metabolize GlcNAc exhibit reduced activity toward GIcNDAz. We
identified a mutant of the O-GlcNAc transferase (OGT) that preferentially transfers GIcNDAz, yielding improved crosslinking of GlcNDAz-containing
glycoconjugates (manuscript in revision for J. Biol. Chem.).
ANATOLY B. KOLOMEISKY, C-1559, Rice University. THEORETICAL UNDERSTANDING OF CHEMICAL MECHANISMS OF
SELECTIVITY IN TRANSPORT THROUGH CHANNELS.
We developed a new theoretical approach to study mechanisms of chemical processes via reaction network analysis that utilizes first-passage ideas.
It is shown explicitly that at time scales sufficiently short chemical reactions are predominantly determined by the shortest pathway (in the number of
intermediate states), regardless of the average turnover time associated with each pathway. The method is applied for analyzing various enzymatic processes,
and for complex chemical networks with non-exponential waiting times.
We also investigated theoretically complex chemical processes taking place in cytoskeleton filament proteins such as actin filaments and
microtubules. A new model that takes into account spatial correlations in the chemical composition of these biopolymers was developed. Our approach is
based on analysis of probabilities of different clusters of subunits. It allows us to obtain exact analytical expressions for all dynamic properties of cytoskeleton
proteins. In addition, we studied the temporal evolution of properties of microtubules. It is found that their dynamic behavior depends strongly on initial
conditions. These theoretical findings provided a microscopic explanation for recent experiments on aging in microtubules. Our theoretical predictions were
also fully validated with extensive Monte Carlo simulations.
Furthermore, we presented a simple kinetic model for analyzing singlet fission processes, in which singlet excited states produce a pair of triplets.
Our three-state model facilitates the analysis of the relative significance of different factors, such as electronic energies, couplings and entropic contributions. It
was argued that entropic contributions are important because they drive singlet fission processes when electronic energies are not favorable. Our model is able
to explain experimental trends and observations on singlet fission rates in acenes. The model was later extended to analyze the effect of morphology on singlet
fission efficiency in various systems.
JUNICHIO KONO, C-1509, Rice University. OPTICAL, INFRARED, AND TERAHERTZ DYNAMICS OF CARBON NANOMATERIALS.
During the past year, we have made progress in several projects, including: i) Molecular Adsorption and Desorption Dynamics on Graphene.
We invented a rapid and non-contact method for visualizing the distribution of molecular adsorbates on graphene using THz time-domain spectroscopy and
imaging. Our results demonstrated that THz emission serves as a local probe for monitoring adsorption and desorption processes on graphene films and
devices, suggesting a novel 2-D sensor for detecting local chemical reactions. ii) Generation of THz Radiation from Aligned Nanotubes. We generated
coherent pulses of THz radiation from macroscopic arrays of aligned SWCNTs excited by femtosecond pulses. The generated THz radiation was polarized
along the SWCNT alignment direction. We proposed that top-bottom asymmetry in the SWCNT arrays produces a built-in electric field, which enabled
generation of polarized THz radiation by a transient photocurrent surge along the tube axis. iii) Raman Excitation Profiles of Armchair SWCNTs. We
performed resonance Raman spectroscopy on samples highly enriched in armchair structures of metallic SWCNTs. G-band excitation profiles exhibited the
expected incoming and outgoing resonances of the scattering process, but they were highly asymmetric, with the outgoing resonance weaker than the incoming
resonance. We introduced a fifth-order model in which the asymmetry arises from quantum interference introduced by phonon-mediated state mixing.
BRIAN A. KORGEL, F-1464, The University of Texas at Austin. NANOMATERIALS OF EARTH ABUNDANT ELEMENTS FOR ENERGY
STORAGE AND HARVESTING.
A significant synthetic advance was made for colloidal silicon nanorods using previously unexplored silicon reactants, cyclohexasilane,
neopentasilane and isotetrasilane. These reactants enable significantly lower reaction temperatures than previously possible. The typical growth temperature for
silicon nanorods is near 400°C, which limits the solvents and capping ligands available for these reactions and also limits the ability to scale these reactions to
large quantities for commercial production. These new reactants enable nanorod growth at temperatures at low as 200°C, which is readily accessible using a
wide range of solvents. Silicon nanowire synthesis was also demonstrated at very low temperatures, as low as 200°C, using a range of low melting seeds,
including gallium and indium. These seeds might provide a way to autodope the nanowires and this possibility is being further explored with electrical
property measurements. Germanium nanowires coated with tin were found to be exceptional storage materials for sodium ion batteries using in situ
transmission electron microscopy imaging. The development of new rechargeable batteries that do not rely on lithium requires new electrode materials that
store large amounts of alternative ions, like sodium, magnesium or aluminum. Many electrode materials that work well for lithium do not work for these types
of ions. The tin-containing germanium nanowires were found to exhibit very fast sodiation/desodiation compared to other materials and a new sodiumcontaining phase of germanium may have been discovered (Na 3 Ge). These results are being confirmed in coin cell battery tests.
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DONALD J. KOURI, E-0608, University of Houston. SUPERSYMMETRIC QUANTUM MECHANICS: ACCURATE EXCITED STATE
ENERGIES AND WAVE FUNCTIONS.
We showed that we can use the relation between the supersymmetric quantum (SUSY) sectors to obtain variationally stable expressions for excited
state energies and wave functions. It first appeared that we had to solve complicated "tensor" Schrödinger equations, but we were able to derive a new
technique avoiding this complication. The solution was to use the SUSY properties to ensure the trial wave functions were automatically orthogonal to the
ground state. Then the variational procedure was identical to the standard, scalar Schrödinger method.
The SUSY form of quantum theory led us to a deeper understanding of the uncertainty principle (HUP) for generalizations of the position and the
standard momentum operator. We focused on an infinite family of anharmonic oscillators. This enabled us to generalize the well-known connection between
the harmonic oscillator and the Fourier transform, resulting in a new family of time-frequency transforms. The new transforms preserve the "n-Gaussianfunction" exp[–x"2n / 2n] . Then n = 1 is the standard Fourier case. The n> 1 cases are naturally suited to analyze "chirp signals", which abound in chemistry
and physics! We anticipate applying the new transforms for short time-frequency analysis of a variety of signals, e.g., in spectroscopy. In addition, the new
oscillators possess an interesting connection to the solution of diffusion equations, and the inversion of heat transfer problems.
We are developing new approaches to the phase problem in inverse scattering, with special emphasis on quantum systems. The initial studies have
focused on acoustic waves but the techniques are general and apply not only to quantum but also to elastic and electromagnetic scattering.
LÁSZLÓ KÜRTI, I-1764, The University of Texas Southwestern Medical Center. NOVEL METHODS AND REAGENTS FOR C-C AND C-N
BOND FORMATION.
During the first year after grant renewal we have developed two types of green aminating agents that allow the direct introduction N atom into
aromatic systems at low temperature with high chemoselectivity and in the absence of any transition-metal (TM) catalyst. Reagents of the first type are bench
stable, sterically hindered NH-oxaziridines that is derived from naturally occurring and inexpensive hindered ketones on the decagram scale. The addition of
aromatic Grignard reagents to these oxaziridines at subzero temperatures takes places rapidly and, upon simple (i.e., non-acidic) aqueous workup, afford the
corresponding primary arylamines. The mildness of both the addition step and the workup is remarkable and allows the introduction of unprotected primary
amino groups (NH 2 ) into even complex and sensitive systems in a clean and straightforward fashion and with good to excellent chemical yield. The use of
excess Grignard reagents is not required as the N-H deprotonation pathway is of high-energy (i.e., disfavored), thus the atom economy of the transformation is
very good. The presence of oxidatively sensitive functionalities such as olefins, thioethers and dialkylamines is well-tolerated. Aminating agents of the second
type are derived from sterically hindered dialkyl keto-malonates. Condensation of keto-malonates with primary arylamines affords N-aryl imino-malonates that
feature highly electrophilic N atoms, while the carbon atom of their imino functionality is sterically not accessible for incoming C-nucleophiles. Thus, addition
of aromatic Grignard reagents at low temperature results in facile N-arylation and, upon aqueous workup in an open flask, unsymmetrical diarylamines are
obtained. When dialkyl ketomalonate oximes are O-sulfonated, novel and bench stable doubly electrophilic arninating agents (i.e., linchpins) are obtained.
Addition of two equivalents of an aromatic Grignard reagent at low temperature affords symmetrical N,N-diarylamines.
JAAN LAANE, A-0396, Texas A&M University. MOLECULAR STRUCTURES AND VIBRATIONAL POTENTIAL ENERGY SURFACES
IN GROUND AND EXCITED ELECTRONIC STATES.
Spectroscopic and computational studies have continued for molecules in their ground and excited electronic states. The experimental infrared (IR)
and Raman spectra of benzocyclobutane agreed well with high level theoretical calculations. Comparisons with calculations for the related molecules indan,
tetralin, 1,4-benzodioxan, 1,3-benzodioxan and 1,4-dihydronaphthalene were also carried out. The ring-puckering, ring-twisting, and ring-flapping vibrations
were of particular interest as these reflect the rigidity of the bicyclic ring systems. The IR and Raman spectra of the bicyclic spiro molecule 2-cyclopenten-1one ethylene ketal were analyzed and agree well with theoretical spectra. The structures and conformational energies for the two pairs of energy minima were
calculated. A two-dimensional potential energy surface (PES) was calculated. The energy levels and wavefunctions for this PES were calculated. 2,4,7Trioxa(3.3.0)octane (247TOO) can exist in four different conformational forms which are determined by the directions of the two ring-puckering motions. The
vibrations of 247TOO were assigned based on its IR and Raman spectra and theoretical calculations. The two ring-puckering motions were observed in the
Raman spectrum of the liquid at 249 and 205 cm-1 in agreement with the DFT values of 247 and 198 cm-1. Ab initio calculations gave the conformational
energies for the four minima and the barriers to interconversion. A two-dimensional PES for the two ring-puckering motions was generated. The resulting
quantum states and wavefunctions for this PES were calculated. The nmr spectrum was consistent with the results of the calculations. IR, Raman, and
ultraviolet absorption spectra of 2,3,5,6-tetrafluoro-pyridine were used to investigate its ground S 0 and excited S 1 (π,π*) electronic states. Ab initio and DFT
calculations complemented the experimental work. A slightly puckered structure was predicted for the S 1 (π,π*) state. Lower frequencies for the out-of-plane
ring bending vibrations for the electronic excited state result from the weaker π bonding within the pyridine ring.
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KEJI LAI, F-1814, The University of Texas at Austin. ELECTRICAL IMAGING OF CHEMICALLY INTERCALATED NANO-MATERIALS.
Thanks to the support from the Welch Foundation, substantial progress has been made by the PI's group in the past grant year, as exemplified by the
published and submitted papers below.
A key component of the Welch program is to develop the synthesis capability of 2D materials for chemical intercalation. The two chemical-vapor
deposition furnaces in the PI's lab are now fully up and running. We have successfully grown MoS 2 monolayers and characterized the mesoscopic defects and
grain boundaries. The results are published in Nano Letters with online media coverage (http://nanotechweb.org/cws/article/tech/57979). Another manuscript
describing the synthesis of thin-film In 2 Se 3 samples and their layer-dependent permittivity is currently under preparation.
Due to the drastically different intralayer versus interlayer bonding strengths, most physical properties of 2D materials are highly anisotropic
between the in-plane and out-of-plane directions, which would inevitably influence the chemical reactions involving these materials. Using the impedance
imaging technique, we have shown that the electrical aging of black phosphors is dominated by the lateral diffusion of oxygen and water molecules, which is
published in Scientific Reports. Secondly, by combining Raman microscopy, impedance imaging, and time-of-flight secondary-ion-mass spectroscopy, we
discovered that the thermal oxidation of WSe 2 nano-sheets starts from the edges and propagates laterally towards the center. The manuscript based on this
result is now accepted in Nano Letters. Finally, by controlling the reaction time, we have obtained results to spatially resolve the intercalation process of Li
ions into MoS 2 flakes and the associated insulator-metal transition. A manuscript is in preparation to report this finding. Our results suggest that the edgeinitiated chemical reaction is a common theme in 2D materials.
DAVID L. LAMBERT, F-0634, The University of Texas at Austin. THE CHEMICAL COMPOSITION OF STARS.
Atomic and molecular absorption lines in stellar spectra were analyzed to determine elemental and isotopic concentrations in stellar atmospheres
and interstellar clouds to test theories about the production and destruction of nuclides by stars, the evolution of stars, and the formation of the Galaxy.
Among the past year's projects has been a study of stars in which a process dubbed 'dust-gas winnowing' has occurred. In this process, gas but not
dusts accreted by a star from a cold reservoir such as a circumbinary disk or the expanding cool wind off the star itself. The signature of a star affected by this
winnowing is a strong deficiency of those elements, which condense into dust grains (e.g., Ca, Sc and Ti) relative to elements, which remain in the gas phase
(e.g., C, N, O, S and Zn).
Observations of hydrogen-poor stars, an extreme rarity in the Galaxy, have this year led to the determination of the compositions of two stars - one
cool and one hot - and to new insights into the carbon-rich dust around these stars.
Pursuit of the chemical evolution of the Galaxy has continued with detailed analysis of five open clusters and several associations. Published claims
that barium is spectacularly enriched in young clusters have not been confirmed by us. A small cluster-to-cluster variation in the concentration of heavy
elements, however, been discovered.
ALAN M. LAMBOWITZ, F-1607, The University of Texas at Austin. THERMOTARGETRON SYSTEM FOR GENOME ENGINEERING OF
THERMOPHILES.
(1) We developed an E. coli genetic system to analyze gene targeting ("retrohoming") reactions of the thermophilic Geobacillus stearothermophilus
GsI-IIC mobile group II intron at 48 °C. (2) We analyzed DNA targeting rules of the Thermosynechococcus elongatus TeI3c/TeI4c thermotargetron using next
generation DNA-sequencing. (3) We developed an expression system for the TeI3c/TeI4c thermotargetron in Geobacillus thermoglucosidasius, a bacterium
used in bioethanol production. (4) We developed an expression system for the Ll.LtrB targetron in human HEK293 cells, and we used this expression system
to characterize group II intron retrohoming and select targetrons with enhanced retrohoming activity in human cells (Truong et al., in press). (5) We developed
methods for using thermostable group II intron reverse transcriptases for RNA-seq of whole cell, exosomal, and human plasma RNAs. (6) We published a
comprehensive review of group II intron retrohoming and its evolutionary significance (Lambowitz and Belfort, 2015).
CHRISTY F. LANDES, F-1787, Rice University. EXPLOITING MOLECULAR FLUORESCENCE TO PROBE LOCAL CHEMICAL
DYNAMICS.
Efforts of previous years of Welch support towards our overall goals to advance single-molecule spectroscopic techniques and to understand
biomolecular dynamics paid dividends this past year. First, our methods development resulted in an algorithm to detect changes in noisy single molecule
fluorescence data (J. Phys. Chem. Lett. 2014, pp. 3157-3161). Although other change-point detection algorithms have been published, most are only useful on
particular types of molecules or unique data types. Our new method is broadly applicable, and has provided opportunities to identify photobleaching events in
conductive polymers (JACS 2014, pp. 16023-16031) and understand transitions between protein conformations (J. Biol. Chem. 2015, pp. 797-804). A related
goal of understanding conformational transitions in DNA hairpins were also aided by our methods development, and a mechanistic study was completed
(J.Phys. Chem. B 2014, pp. 12130-12139). Our 2014 contributions to understanding chemical and biological separations have continued. For example, our
finding that ion-exchange separations are governed by shorter range interactions than can be explained by pure electrostatics resulted in an invited review on
the broader field of separations science at the single analyte scale (Analyt. Chem. 2015, pp. 83-98). Because multilayer polyelectrolytes are potential materials
for tunable separations, we demonstrated how transport of ions within such materials could be chemically switched (Langmuir 2014, pp. 8391-8399). New
efforts are under way to expand our understanding of interfacial chemical dynamics in a range of materials.
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OLEG V. LARIONOV, AX-1788, The University of Texas at San Antonio. NEW ENANTIOSELECTIVE STRATEGIES FOR THE
SYNTHESIS OF HPI NATURAL PRODUCTS.
In the third year of the research supported by the Welch Foundation we have focused on the study of the mechanisms and the synthetic scope of the
new catalytic reactions that we discovered in the previous years. We have found that the arylation of quinoline N-oxides and related N-heterocycles can take
place in the distal C8-position with palladium as a catalyst. The mechanism of the reaction was investigated experimentally and computationally. The crucial
role of the solvent as a non-innocent ligand was discovered. Specifically, we found that the solvent determined the site-selectivity of the reaction. This result
was confirmed by means of experimental and computational techniques. With the newly-gained knowledge in hand, we proceeded with the discovery of the
C8-site-selective C–H homocoupling reaction of quinoline N-oxides. In addition, in continuation of our studies of the selective C2-functionalization of azines,
we have developed a novel and unusual C2-dimerization of quinoline N-oxides mediated by strong base. The reaction proceeds in an unprecedented fashion:
with complete deoxygenation. The mechanism of the reaction is currently being investigated, and the potential of the reaction for the synthesis of highly
photoactive oligomers and polymers based on repeating quinoline units is being studied. The reaction has been performed on a multidecagram scale and is
expected to greatly simplify access to a variety of important N-heterocycles with applications in catalysis, materials science and medicine. Synthesis of 1 ,2oxazines has further been extended to 1,2-oxazadecaline core and several naturally-occurring 1,2-oxazines have been successfully synthesized. All in all, the
year has resulted in a highly productive expansion of our initial discoveries, and we are looking forward to accomplishing our research goals in the next year.
SEONGMIN LEE, F-1741, The University of Texas at Austin. DEVELOPING POTENT SOLAMARGINE ANALOGS.
During the 2014-2015 funding period, we have made significant progresses in the synthesis of solamargine-based potential alkylating agents, which
may generate two alkylation sites and alkylate bio-nucleophiles such as DNA and proteins. In addition, we discovered a novel hypoiodite-mediated aminyl
radical reaction that converts steroidal E-ring ether 1 into E-ring opened steroidal alkaloid 2 via iodoamination followed by fragmentation of sterically
congested iodospiroaminal. Iodoether 2 was transformed into dihydropyrrole 4 via reductive dehalogenation followed by methanolysis. Initial study has been
performed to test the anticancer activity and selectivity of solamargine analog 4 using human malignant melanoma cells and normal human melanocytes for
comparison. Our study showed that solamargine analog 4 exhibited significant anti-proliferative activity against melanoma WM35 cells in culture, with an
IC 50 value of 1.08 µM. Interestingly, melanoma cells that have developed drug resistance to a structurally similar compound OSW-1 showed no crossresistance with compound 4, suggesting that the mechanism of action of this compound might be different from that of OSW-1.
T. RANDALL LEE, E-1320, University of Houston. ALIPHATIC XANTHATES, AND ANALOGS FOR TAILORED SURFACES AND
NANOPARTICLE COATINGS.
We continued our examination of the impact of headgroup structure upon monolayer stability and organization with a series of custom-designed
phenyl-based bidentate adsorbates intended to reveal the best protocols for preparing amino-terminated monolayer films (Lee et at. Langmuir 2015). A
similarly structured carboxylic acid-terminated dithiol adsorbate was used to assist in pattern formation on gold surfaces using the nanofabrication procedures
known as scanning probe lithography and immersion particle lithography (Zhai et al. Molecules 2014). This particular adsorbate architecture was also used in
the development of thin films that rely upon a reduced packing density in order for surface attachments to occur, such as those necessary to prepare poly(Llysine)-decorated interfaces (Shakiba et at. Langmuir 2015). Other self-assembled monolayer (SAM) investigations that we pursued focused on the role of
adsorbate structure upon the ordering of partially fluorinated thin films (Zenasni et al. J. Fluorine Chem. 2014) and upon the fate of reductively desorbed
monolayers (Jacob et at. J. Phys. Chem. C 2014). Our targeted adsorbates typically form well-defined SAMs; however, our efforts to generate CF 3 -terminated
alkyl xanthates failed to provide consistent data, forcing us to reassess our approach to producing this particular set of films. Efforts to apply our knowledge
about adsorbate structure in practical applications can be found in an article where we decorate gold nanoshells (AuNSs) with carboxylic acid-terminated
SAMs to enable attachment of the AuNSs to silicone surfaces, such surfaces acting as model catheter surfaces (Khantamat et at. ACS Appl. Mater. Interfaces
2015). This effort used the photothermal properties of AuNSs to efficiently kill adhered bacteria. Additionally, we pursued methods to tune the light adsorption
of metal nanoshells by controlling their development within a porous silica shell (Li et at. ACS Appl. Mater. Interfaces 2014).
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XIANGYANG LEI, V-1815, Lamar University. NEW NICKEL(II) σ-ARYL COMPLEXES AS CATALYSTS FOR SUZUKI CROSSCOUPLING REACTIONS.
In the 2014-2015 grant year, firstly, we developed new Ni-based catalytic systems with moisture- and air-stable diaminophosphine oxides as
preligands for Suzuki cross-coupling reactions. This research was published in Tetrahedron Letters in 2014.
During our research using nickel(II) -aryl complexes as precatalysts in the Suzuki cross-coupling reactions of aryl tosylates with arylboronic acids,
we discovered the cross-coupling of tosyl chloride (starting material for the synthesis of aryl tosylates) with arylboronic acids as a side reaction, which led to
the discovery of the Cu-catalyzed synthesis of diaryl sulfones by the cross-couplings of arylsulfonyl chlorides with arylboronic acids. This research was
published in ChemCatChem in 2015. The significance of this article was highlighted by being selected as a cover page of the issue in which it was published.
We also developed two chromatography-free and eco-friendly protocols for the synthesis of aryl tosylates and mesylates, which are important
substrates for our cross-coupling reactions. These efficient and practical protocols will help advance the field of transition metal-catalyzed cross-coupling
reactions as both aryl tosylates and mesylates are superior to aryl halides as electrophiles. The manuscript based on these results has been accepted by Synthesis
for publication in the form of Practical Synthetic Procedures.
Moreover, we have discovered a new catalytic system for the cross-couplings of 8-methylquinoline and its derivatives with amides. This protocol is
significant as both the coupling and reduction steps are achieved in one pot. Instead of phosphine-based ligands, this catalytic system employs nitrogen-based
ligands, which are preferred because they are more air-stable and less toxic. This manuscript is currently in preparation for publication. We will continue the
development of new Ni-based catalytic systems with nitrogen-based ligands for cross-coupling reactions in our future research.
BING LI, I-1713, The University of Texas Southwestern Medical Center. BIOCHEMICAL AND FUNCTIONAL ANALYSIS OF HISTONE
CLIPPING.
During the past grant period, we continued our effort to identify novel histone clipping enzymes. We have purified multiple native forms of
protease candidates based on our mass-spec analysis, including Nma111, Lap3, Ubp3, Ubp6 and Ape3, which presumably contain binding partners for these
enzymes. We have also purified several recombinant forms of these proteases, including Nma111, Gdh3 and Gdh1. However, none of these purified enzymes
showed significant histone cleavage activity as we detected in the fractionated cell extracts. Although, we found that the histone cleavage activity of nuclear
extracts was stimulated in the presence of Gdh3, suggesting that it may play regulatory roles in histone cleavage, or nuclear extracts contain activating factors
for Gdh3. These data suggest that histone cleavage may require multiple proteases working in concert or other activating factors are needed for such activity.
Towards our second specific aim, we have created mutations at histone cleavage sites in our biochemical system through protein sequencing and
mass-spectrometry. We showed that these mutations (T22Q and K23Q). which were different from previous publication, significantly reduced the histone
clipping in stationary phase cells. Importantly, we found that stationary phase inducible gene, HSP26 and HSP12, showed similar reduction as those were
detected in H3Q19A and L20A mutants. There results indicated that the integrity of this region within histone H3 may be important for recognition by
unidentified histone clipping enzymes. Therefore, the current mutation approach is not sufficient to identify relevant histone cleavage sites in vivo and histone
cleavage sites might also alter between different gene loci. These should be important considerations for future design to determine the regulatory roles of
histone clipping.
GUIGEN LI, D-1361, Texas Tech University. CHIRAL N-PHOSPHONYLIMINES-CONTROLLED ASYMMETRIC REACTIONS OF HALO
ENOLATES.
Chiral N-phosphonylimines have been found to react with carbamoyl anions in toluene at -78 °C to r.t. using LiHMDS as the base through the
Group-Assisted Purification (GAP) chemistry/technology without using column chromatography or recrystallization. The GAP washing can increase the
diastereopurity of the products, resulting in excellent diastereoselectivity of dr> 99:1. Diastereoenriched products were obtained either in the ether solution or
as the suspended solid, depending on the substrates used for the reactions. The GAP chemistry was also proven to be efficient for protecting of a series of
amino acids by using various phosphonyl halides without racemization on practical scales. The above GAP-generated N-protected amino acid esters were
readily applied to peptide synthesis via GAP operation. The GAP protecting group (Bpp) can be cleaved and recovered in high yields. Several new domino
multicyclization reactions have been developed for the synthesis a series of heterocycles, such as fully substituted thiophenes, isocoumarins, pyrazolo-fused
1,7-naphthyridines, 1,3-diazocanes, pyrroles, etc. that are of organic and biomedical importance. In the meanwhile, the asymmetric boron conjugate addition
onto α,β-unsaturated ketones and esters has been developed by using the CuOTf/Josiphos complex as the catalyst under non-alkaline conditions. It was found
that the addition of MeOH into the reaction system is crucial to the catalytic reactivity. The cobalt-catalyzed site-selective dehydrogenative cyclization of
aliphatic amides was established via a C–H bond functionalization process on unactivated sp3 carbons with the assistance of a bidentate directing group. This
method provides a straightforward synthesis of monocyclic and spiro β- or γ-lactams with good to excellent stereoselectivity and functional group tolerance.
Accordingly, a new procedure has been developed to selectively remove the directing group in this synthesis, leading to formation of free β- or γ-lactams.
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PINGWEI LI, A-1816, Texas A&M University. THE STRUCTURAL BASIS OF MICROBIAL DNA SENSING IN INNATE IMMUNITY.
We have conducted extensive structural studies of key molecular events in the cGAS/STING pathway during this grant year. Our recent work
focuses on dissecting the signaling mechanisms of the cGAS/STING pathway. We have determined the crystal structure of a phosphorylated STING peptide
bound to transcription factor IRF3. The structure revealed the mechanism of IRF3 recruitment by STING when it is phosphorylated by TBK1. To test our
findings in the structural studies, we have expressed a number of STING mutants, phosphorylated them by TBK1 in vitro, and conducted IRF3 binding studies
by surface plamson resonance (SPA). We have also tested these mutants in cells to see how these mutations affect the signaling mediated by STING. In
addition, we have determined the crystal structure of phosphorylated MAVS and TRIF, two adaptor proteins in the ALA and TLR signaling pathways, bound
to IRF3. These structures revealed how STING, MAVS, and TRIF use a conserved structural motif to recruit IRF3 upon phosphorylation. These structural
studies provided important insight into the mechanism of type I interferon induction in these three key signaling pathways in innate immunity. Moreover, we
have discovered that rotavirus uses a similar mechanism to target IRF3 for degradation to evade innate immune response. To understand the mechanism of
viral evasion of immune surveillance, we have determined the crystal structure of viral protein NSP1, in both phosphorylated and unphosphorylated forms,
bound to IRF3. These structural studies revealed a novel mechanism of viral evasion of innate immunity. Overall these structural studies of four proteins bound
to IRF3 elucidate the mechanism of IRF3 recruitment by the immune system and virus proteins. A manuscript based on these studies is in preparation.
WEI LI, C-1845, Rice University. NUCLEAR CHEMISTRY AT TRILLION DEGREES.
The CMS heavy-ion physics group at Rice was founded by the PI, Wei Li, an assistant professor of physics who started in 2012. Our group is
particularly interested in the study of particle correlations and collective phenomena for a strongly interacting, fluid-like QGP medium created in pp, pA and
AA collisions. Over the past year, our group's research activities have been centered on unraveling the nature of novel long-range particle correlations in small
collision systems such as pp and pPb. Significant progress has been made over the past year in understanding the properties of high-multiplicity pPb events
recorded during the LHC pPb run in 2013. Graduate student, Zhenyu Chen, published his results on identified particle v 2 and v 3 of K0 s and Lambda particles
in pPb and PbPb collisions, which clearly demonstrated: (1) the mass splitting effect of v n is larger in smaller collision system at similar multiplicities; (2)
quark number scaling of Vn holds in pPb system as well. Chen is also leading the future development of high-level triggers in pp, pPb and PbPb for the LHC
run two starting in 2015 as the flow group contact person. Graduate student, Zhoudunming (Kong) Tu, who joined the group last year, obtained preliminary
results of K0 s and Lambda and Xi- p T spectra in pp, pPb and PbPb collisions, as a function of event multiplicity. This analysis allows a comprehensive study of
the radial flow effect in systems with different sizes and energy densities. Tu also proposed a novel idea of studying the rapidity dependence of radial flow
effect in high-multiplicity pPb collisions. His results will be presented in the Quark Matter 2015 conference this September in Japan. The PI continues playing
a leadership role in the CMS collaboration. Starting in September 2015, Li will become the convener of CMS heavy-ion physics group. The main challenge in
the following year will be the restart of the LHC, where collision energy and rate will be significantly increased. The Rice group is fully prepared for the new
era of the project.
XIAOQIN (ELAINE) LI, F-1662, The University of Texas at Austin. SURFACE PLASMON ENHANCED SPECTROSCOPIC RULERS.
We aim to apply a powerful spectroscopic method, surface plasmon enhanced spectroscopy to study properties of metallic and semiconductor
nanostructures. These nanostructures can be considered as artificial molecules that consist of coupled semiconductor and metallic nanostructures which can be
fabricated, assembled, and engineered on nanometer scales with precisely tailored properties. By studying these well-controlled model systems, one can learn
how to interpret spectra obtained from more complicated nano-systems, bio-molecules, etc. In this grant year, we have published one article in Advanced
Materials. Another article has been accepted at Nature Communication. These two papers focus on characterization of high quality silver single crystals either
grown using molecular beam epitaxy or colloidal chemical synthesis. In these papers, we have provided refined optical constants of Ag, the material with the
lowest loss for sensing and plasmonic applications in the optical frequency range. We expect these measurements to replace those from the widely cited
Johnson and Christy, which have been used as the standard in the plasmonic community in the last 40 years. Our work proves that these measurements are
valid for single crystals made from colloidal chemical synthesis method. We supported the ellipsometry measurements with direct measurements of the
extraordinarily long propagation distance of the surface plasmon polaritons. In addition, there are two articles that are under review at Nature Communication
and PNAS, respectively.
ROGER L. LICHTI, D-1321, Texas Tech University. MUONIUM DEFECT CHEMISTRY IN FUNCTIONAL OXIDES.
In continuing work on transparent conducting oxides, we implemented an analysis of trap-limited diffusion of Mu using a two-state trap and release
model for cases where MuSR signals from a freely diffusing Mu+ ion could not be easily separated from the signal due to a trapped state, i.e. a Mu-Defect pair.
This allows us to obtain the hop barrier related to diffusion as well as to determine the trapping and dissociation rates as a function of temperature. Initial
results applying this model to In 2 O 3 indicate a harrier of 0.75 eV for Mu site to site hops and an energy of 1.1 eV associated with release from the trap. In most
TCO materials H/Mu forms an (OH)¯ radical and acts as a shallow effective mass donor which contributes to the naturally occurring n-type conductivity.
However, in TiO 2 we find that for the neutral Mu center, the electron resides on a nearby Ti ion reducing it from Ti4+ to Ti3+, confirming that Mu and H form
identical localized states rather than a shallow donor.
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We characterized the mix of Mu ground state and first exited state sites which effects the Mu results compared to those for H (from EPR/ENDOR
data) at the same temperature. The larger amplitude of Mu vibrations with respect to H slightly modifies the Mu hyperfine interaction from what is expected
based on H results scaled for the magnetic moment ratio of the muon and proton. In undoped VO 2 we observe an internal magnetic field below 35 K as sensed
by the muon; however, this has a relatively short correlation length which suggests the an H/Mu impurity breaks up the V-V dimerization leading to local V4+
moments in its immediate vicinity. With a few atomic percent doping by Ti or W at the V-site this magnetic phase extends to 160 K with much longer
correlation lengths and well determined local fields at the muon site.
PAUL A. LINDAHL, A-1170, Texas A&M University. CHARACTERIZATION OF LOW-MOLECULAR-MASS IRON AND MANGANESE
COMPLEXES IN EUKARYOTIC CELLS.
We published three studies sponsored by the Welch Foundation this year. In the first, we reported that mitochondria contain approximately two
dozen labile LMM metal complexes. We characterized these complexes in terms of molecular mass and concentration in the organelle. We employed a novel
liquid chromatography system located in a refrigerated anaerobic glove box and interfaced to an inductively coupled plasma mass spectrometer (LC-ICP-MS).
We prepared extracts of isolated mitochondria from yeast and human cells, and from mouse brain and liver. Extracts were passed through a 10 kDa cutoff
membrane. Flow-through solutions were injected onto calibrated size-exclusion columns. Yeast mitochondria contain two major Fe species called Fe 580 and
Fe 1100 (numbers refer to mass in Daltons), the collective concentration of which is ca. 100 µM. These LMM species are probably used as feedstock for heme
and/or iron-sulfur-cluster biosynthesis. The two LMM species are interrelated, as Fe 1100 converts into Fe 580 after a five day incubation. Fe 580 dominates in
exponentially growing cells while Fe 1100 dominates in post-exponential cells. Mammalian mitochondria contain the same species as well as a third species
(Fe 2000 ). Yeast mitochondria contain a single Mn species (Mn 1100) at a concentration of ca. 2 µM. Mammalian mitochondria contain Mn 1100 and a second
species (Mn 2000 ). Mn 1100 might be used to install Mn into mitochondrial superoxide dismutase 2 while Mn 2000 may be used to metallate apo-arginase in
mammalian cells. LMM complexes of other metals were also detected, including a Cu species with a mass of ca. 5000 Da (16 µM in yeast mitos) and a Zn
species with a mass of 1200 Da (110 µM). Cu 5000 and Zn 1200 are also probably involved in metallation of mitochondrial apo-proteins. LMM Co, Mo, P, and S
species were also detected. This was the first study to systematically catalog labile LMM metal complexes in mitochondria, and it will serve as a foundation for
probing the function of these species. In another Welch-sponsored study, we determined the kinetics of nutrient Fe import into major mouse organs including
liver, brain, heart, kidney and spleen. We invented a novel method called "pup swapping" in which newborn mice from females enriched in one isotope of Fe
(56
Fe or 57Fe) were swapped with newborns from females enriched in the other isotope. Each week, the concentrations of each isotope were determined in
organs and blood plasma. A mathematical model was developed to understand and interpret the results. We discovered that LMM non-transferrin-bound Fe,
rather than transferrin, dominated the process of iron transfer from blood into organs. This improves our understanding of how nutrient Fe is absorbed and
imported into mammalian organs, and it has implications for Fe-overload diseases. Finally, we investigated the Fe content of livers isolated from mice, ranging
from newborn to elderly, using Mössbauer spectroscopy and other related spectroscopic methods. ICP-MS was used to quantify the Fe concentration in these
tissues. We discovered that ferritin Fe in newborn livers is exported during the first few weeks of life. This Fe is passed into other organs. Although Mössbauer
spectroscopy has been used previously to examine liver, this is the first report of spectral features from Fe/S clusters, heme centers, and nonheme high-spin
Fe(II) centers in that organ. Major differences were observed in livers from Fe-deficient mice and from genetically altered and diseased mice. We are the only
group world-wide to analyze mammalian organs using these advanced chemical and biophysical methods.
STEPHAN LINK, C-1664, Rice University. CHEMISTRY MEETS SURFACE PLASMONS.
We investigated the electron relaxation in single gold nanodisks after excitation with an ultrafast laser. Transfer of the excitation energy from the
electrons to the phonons launches an acoustic breathing mode with its frequency governed by the adhesion strength of the nanodisk to the underlying substrate,
as determined through thickness variations of a titanium adhesion layer. By examining single nanodisks we were also able to quantify the intrinsic damping
time of the acoustic oscillations and found it to vary greatly among the nanodisks likely due to the heterogeneous nature of the glass-Ti-Au interface. As the
ultrafast relaxation dynamics in plasmonic nanoparticles strongly depend on the initial degree of excitation, which is a function of laser power and absorption
cross section, we developed a single-particle absorption spectrometer capable of measuring an absorption spectrum over a broad wavelength range of 500-1000
nm. Our setup is based on photothermal imaging where pure absorption is detected via heat generation after photoexcitation. Measuring absorption spectra
only free from scattering is non-trivial, and revealed important differences between the absorption and scattering of single gold nanospheres and nanorods.
Another approach to examine the energy relaxation of plasmonic nanostructures is to measure their photoluminescence, a process that is still only poorly
understood. We fabricated gold nanosphere dimers and compared their quantum yield to individual nanospheres. We found that their quantum yields were the
same despite the much larger electric field generated by the dimers, suggesting that the local electric field plays a minor rule. Finally, we implemented for the
first time circular dichroism (CD) spectroscopy on a dark-field microscope and investigated the scattering CD spectra of novel, self-assembled nanostructures
free from ensemble averaging, especially important for samples that contain both chiral enantiomers.
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JEN LIOU, I-1789, The University of Texas Southwestern Medical Center. NOVEL IMAGING PROBES FOR INVESTIGATING ER-PLASMA
MEMBRANE JUNCTIONS.
PIP 2 in the PM constitutively controls many cellular functions, and its hydrolysis via receptor stimulation governs cell signaling. We have shown in
the previous grant year that the PI transfer protein Nir2 is essential for replenishing PM PIP 2 following receptor-induced hydrolysis, but key mechanistic
aspects of this process remain elusive. During this grant year, we demonstrate that PI in ER is required for the rapid replenishment of PM PIP 2 mediated by
Nir2. Nir2 detects PIP 2 hydrolysis and translocates to ER-PM junctions via binding to phosphatidic acid (PA). With distinct PA binding abilities and PI
transfer activities, Nir2 and its homolog Nir3 differentially regulate PIP 2 homeostasis in cells during intense receptor stimulation and in the resting state,
respectively. Our study reveals that Nir2 and Nir3 work in tandem to achieve different levels of feedback based on the consumption of PM PIP 2 , and function
at ER-PM junctions to mediate non-vesicular lipid transport between organelles.
These results were published in a paper in Journal of Biological Chemistry in April 2015.
HUNG-WEN LIU, F-1511, The University of Texas at Austin. MECHANISTIC STUDIES OF NOVEL ENZYMES.
Formycin Biosynthesis. A formycin biosynthetic pathway has been proposed based on our genomic sequencing results of S. kaniharaensis. Our
efforts in the last funding period focused on elucidating the functions of ORF55 (PurB), ORF24 (PurH), and ORF28 (PurA). These enzymes are hypothesized
to be responsible for the final steps in formycin biosynthesis. The proposed substrate of PurH in the formycin pathway was chemically synthesized. While this
compound is a substrate for the E. coli homolog of PurH, which converts it to formycin B monophosphate, it cannot be processed by S. kaniharaensis ORF24.
It should be noted that E. coli PurH is a bifunctional enzyme, which catalyzes the initial N-formylation and subsequent cyclization reaction to produce
formycin B monophosphate. The fact that the N-formylation domain of PurH is absent in ORF24 may have rendered ORF24 incapable of catalyzing the
formylation reaction. Indeed, using the N-formylated intermediate as the substrate for ORF24, formation of formycin B monophosphate was observed. During
this period, we have also demonstrated the effective conversion of formycin B monophosphate to formycin A monophosphate using ORF28 and ORF55. These
findings provide strong evidence supporting the proposed pathway. Preparation of a manuscript summarizing these results is in progress.
Nogalamycin Biosynthesis. The D-ring of the C1-hydroxylated nogalamycin aglycone is connected to nogalamine via an O-glycosidic bond at C1
and a C-glycosyl bond at C2. Crucial to our study of the mechanism of ring D formation is the availability of the anthracycline core. Because few C1hydroxylated anthracyclines have been reported, and the nogalamycin aglycone is not readily accessible, we have tried to chemically synthesize the
nogalamycin aglycone. While excellent progress was made in our synthesis, the final deprotection step led to decomposition of the final product. Despite
numerous attempts, this problem appeared to be insurmountable. A new synthetic route has been conceived and is being pursued.
JUN LIU, AU-1714, The University of Texas Health Science Center at Houston. HIGH-RESOLUTION STRUCTURE DETERMINATION OF
MOLECULAR MACHINES IN SITU BY CRYO ELECTRON TOMOGRAPHY.
We successfully developed a highly effective, semi-automated image-processing pipeline software wrapper library "tomoauto" to facilitate the
automation of cryo-ET data processing including drift correction, automatic fiducial seed model generation, alignment, defocus estimation, CTF correction and
3-D reconstruction. This package is highly effective and permits large amounts of data to be processed, avoids common bottlenecks and reduces resource
downtime. We also present a detailed protocol manuscript, which was recently accepted for publication (Morado et at. J Vis Exp in press). Importantly, we
effectively combined high-throughput imaging and genetic approaches to determine in situ structures of E. coli flagellar motor and S. fiexneri injectisome with
unprecedented details. Our structures not only reveal novel cytoplasmic sorting platform in injectisomes, but also underscore the major distinctions between
bacterial flagella and injectisomes, providing basis to further dissect structure and function of these two important but also related molecular machines in
bacterial pathogens. Our studies also provide novel biochemical insights into the mechanisms underlying bacterial secretion and pathogenesis (Hu et al. PNAS
2015).
QINGHUA LIU, I-1608, The University of Texas Southwestern Medical Center. MECHANISTIC STUDIES OF THE DROSOPHILA RNA
INTERFERENCE PATHWAY.
Assembly of the RNA-induced silencing complex (RISC) requires formation of the RISC loading complex (RLC), which contains Dicer-2-R2D2
complex and recruits duplex siRNA to Ago2 in Drosophila melanogaster. However, the precise composition of Drosophila RLC and its action mechanism
remain unclear. Here, we identified the missing factor of RLC as TATA-binding protein associated factor ll (TAFll) by genetic screen. Although an annotated
nuclear transcription factor, we found that TAFll also associates with Dicer-2/R2D2 and localizes to cytoplasmic D2 bodies. Consistent with that RLC
assembly is defective in taf11-/- ovary extract, we reconstituted the RLC in vitro using recombinant Dicer-2-R2D2 complex, TAFll, and duplex siRNA.
Furthermore, we demonstrated that TAFll tetramer facilitates Dicer-2-R2D2 tetramerization to enhance siRNA binding and RISC loading activities. Together,
our genetic and biochemical studies define the molecular nature of Drosophila RLC and elucidate a novel cytoplasmic function of TAFll in organizing RLC
assembly to promote RNAi efficiency.
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WENSHE LIU, A-1715, Texas A&M University. BIOSENSORS FOR SMALL MOLECULES AND ENZYMES.
Previously we showed that a pyrrolysyl-tRNA synthetase (PyIRS) mutant together with its amber suppressing tRNAPyl was able to incorporate more
than 20 para- and meta-substituted phenylalanine derivatives. We extended this discovery to reveal that with one additional mutation this enzyme-tRNA pair
can mediate the incorporation of several large phenylalanine derivatives with strained double and triple bonds. These strained double and triple bonds undergo
efficient reactions with nitrilimine and tetrazine and therefore mediate efficient protein labeling with nitrilimine- and tetrazine-containing dyes. We showed
that cells expressing proteins with these non-canonical amino acids could be efficiently labeled. A paper describing this progress has been published in
Bioconjugate Chemistry. Meanwhile we demonstrated that the PylRS-tRNAPyl pair could be engineered to efficiently incorporate lysine derivatives with longchain terminal olefins. These non-canonical amino acids can be easily prepared and their terminal olefins can be favorably labeled with tetrazine dyes. We
showed that we could synthesize proteins with these non-canonical amino acids incorporated in living cells and efficiently label them with tetrazine dyes. A
paper describing this progress has been published in Chemical Communications.
XIN LIU, I-1790, The University of Texas Southwestern Medical Center. STRUCTURAL BASIS AND CHEMICAL MODULATION OF GENE
SILENCING BY POLYCOMB REPRESSIVE COMPLEX 2.
1. My lab successfully established a robust yeast fermentation system for producing an active ternary PRC2 from both human and a fungus. We
also obtained homogeneous nucleosome-binding module of PRC2 suitable for crystallization from baculovirus expression system. In particular, the
reconstituted recombinant active PRC2 proved to be fully functional based our biochemical and structural characterizations. Moreover, many of the regulatory
pathways were recapitulated faithfully in such a system, including enzyme stimulation and inhibition mediated by distinct trimethylated histone peptides.
Notably, my lab also obtained crystals of such an active fungus PRC2 of 170KDa diffracting to beyond 2.3Å at synchrotrons.
2. We determined the first crystal structure of an active PRC2 from a fungus, which comprises conserved Ezh2, Eed, and the VEFS domain of
Suz12. A stimulating H3K27me3 product peptide, an inhibiting substrate H3 peptide harboring a K27M cancer mutation, and a cofactor SAH are also resolved
in the structure. While Eed is intimately surrounded by a belt-like structure of Ezh2, VEFS contacts both of these two subunits, which together confer the
active SET conformation for catalysis. Structural comparison of our active complex with SET domains of other protein methyltransferase families as well as
with an inactive SET of human Ezh2 reveals an unusual split catalytic domain, consisting of a protein loop responsible for SET activation and an otherwise
autoinhibited SET from the N- and C-terminal segment of Ezh2, respectively. We also determined the crystal structure of a similar PRC2 complex lacking the
stimulating peptide and hence in the basal state at 2.7Å resolution, which, combined with the H3K27me3 peptide-bound structure in the stimulated state,
discloses a mobile structural motif of Ezh2, responding to the stimulation and talking to the active site allosterically.
YI LIU, I-1560, The University of Texas Southwestern Medical Center. BIOCHEMICAL ANALYSIS OF AN RNA INTERFERENCE
PATHWAY.
A significant portion of eukaryotic small ANA are produced from repetitive DNA loci in fungi to animals. How small RNAs are specifically
produced from repetitive DNA loci is not clear. Quelling is an RNAi-related phenomenon that post-transcriptionally silences repetitive DNA in Neurospora.
We previously identified a type of DNA damage-induced small RNA called qiRNAs that originate from the repetitive ribosomal DNA. To understand how
small RNAs are generated from repetitive DNA, we carried out a genetic screen to identify genes required for qiRNA biogenesis. We discovered that
homologous recombination is an essential process for qiRNA production, which allows the repetitive DNA loci to be distinguished from the rest of the
genome. We discovered that DNA tandem repeats and double-stranded breaks are necessary and, when both are present, sufficient for triggering gene silencing
and siRNA production. Introduction of a site-specific double-stranded break resulted in homologous recombination of repetitive sequences which are them
recognized by the RNAi machinery. In addition to siRNA production, the quelling pathway also maintains tandem repeats by regulating homologous
recombination. Our study identified the mechanistic trigger for siRNA production from repetitive DNA and established a role for siRNA in maintaining
genome stability.
In addition to these studies, we have another study that discovered a novel mechanism for which antisense RNA that triggers gene silencing and is
required for circadian clock function. This study established long non-coding RNAs as essential factors in the gene regulatory network of circadian clocks.
STEVE W. LOCKLESS, A-1742, Texas A&M University. THE STRUCTURAL BASIS FOR LIPID REGULATION OF MEMBRANE
PROTEIN FUNCTION.
We made progress on several fronts this past year. First, we discovered that the intracellular regulatory gate of a K+ channel is different in lipid
membranes compared to detergent micelles. The conformation of the gate in lipid membranes is closed as was expected, but the conformation in detergent
micelles is open, as if a stimulatory signal were present. Intriguingly, K+ ion binding in the selectivity filter between these states is also different, consistent
with the known functional link between these regions of the channel. We hypothesize that the lipid membrane is the link between the selectivity filter and
regulatory gate, which are the two regions known to communication during the process called channel inactivation. Next, we will examine whether the
channel's equilibrium binding preferences for particular lipids translate into functional changes in channel activity, which will be important to tease apart the
lipid's role in regulation.
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Second, we previously obtained structures of KcsA K+ channel without tightly bound putative regulatory lipids, but have been unable to improve
the resolution of the crystals to better than ~3 Angstroms. The purpose of this experiment was to reveal the parts of the channel that 'feel' lipid binding to the
putative regulatory site by observing changes in the positions of amino acids in the channel upon removal of the lipid. Given our recent discovery of a role for
the lipid membrane in communicating between distant parts of the channel, we now plan to crystallize KcsA in bicelles that mimic a lipid bilayer. We expect
this to 'rigidify' the channel so that we can obtain higher resolution structures. Ultimately, we will compare the structure of channels in detergent (all previously
determined structures) to those in a lipid membrane to determine which parts of the channel sense the lipid molecules.
JUN LOU, C-1716, Rice University. DEVELOPMENT OF NANOMATERIALS FOR LOW COST SOLAR ENERGY HARVESTING.
In this grant year, we have made very good progress in developing carbon nanomaterials enabled DSCs. The cathode used in most DSCs is
fluorine-doped tin oxide glass coated with a Pt film, which is both expensive and brittle and therefore limits the flexibility and large-scale implementation of
this promising technology. We showed that flexible, seamlessly covalently bonded, three-dimensional vertically aligned few-walled carbon nanotubes
(VAFWCNTs)/graphene on metal foil can act as a novel cathode free from transparent conducting oxide and Pt for application in DSCs. This cathode has a
lower charge transfer resistance and lower contact resistance between the catalyst and the substrate than the conventional combination in a brittle Pt/fluorinedoped tin oxide cathode. The covalently bonded graphene and VAFWCNTs ensure excellent electron transport through the electrode and the large surface area
of the hybrid carbon materials rivals the catalytic capability of the Pt analogue. DSCs utilizing this flexible VAFWCNTs/graphene hybrid cathode
outperformed the Pt-based cells in both rigid (8.2% vs. 6.4%) and flexible (3.9% vs. 3.4%) assemblies. The VAFWCNTs/graphene on metal foil combination
is a novel, inexpensive, high-performance, flexible cathode for application in solar cells. In another work, metal grids covered by graphene were used as
transparent conductive electrodes in DSCs. Compared to the control group, in which the platinum grids were used as a transparent conductive layer; the
efficiency of DSCs with graphene was more than two times better. To our knowledge, it is the most efficient dye sensitized solar cell to use a graphene-based
transparent conductive electrode without a conductive oxide support such as fluorine-doped tin oxide or indium-doped tin oxide. The DSCs prepared by 150
°C as the low temperature processes, which are essential for fabricating flexible DSCs, were fabricated using a hybrid graphene on Ni grids transparent
conductive electrode. The mechanical properties of the flexible hybrid transparent electrode are better than the oxide-based transparent conductive electrode in
both bending and stretching tests. Therefore, the long-term stability of the flexible DSCs could be enhanced by using this new transparent conductive layer.
CARL J. LOVELY, Y-1362, The University of Texas at Arlington. TOTAL SYNTHESIS OF IMIDAZOLE-CONTAINING NATURAL
PRODUCTS.
We have continued to focus our effort on moving several total synthesis projects forward, including making significant progress towards
axinellamine A (5) and spirocalcaridine A (13). In the former case, we used chemistry developed in the previous year, specifically silyl substituted dienes, in
an intramolecular Diels-Alder (IMDA) reaction of enyne 1 to deliver benzimidazole 2. Elaboration of this adduct through a four step sequence to the
tetrasubstituted tetra hydrobenzimidazole 3 sets the stage for an oxidative rearrangement which provides the core spirocyclic framework 4 found in
axinellamine A (5) and related family members. Current efforts are directed towards its elaboration to 5. In a second project, towards the Leucetta alkaloid,
spirocalcaridine A (13) we have explored a tandem oxidative-dearomatizing spirocyclization/nucleophilic capture of propargyl guanidine 6. This sequence
delivered two products 7 and 8, each of which was characterized by X-ray crystallography; unfortunately, the desired compound 8 was the minor product. In
order to address this issue, we have designed a substrate 11 to invert the order of reactions, i.e., nucleophilic capture/oxidative-dearomatizing spirocyclization.
Currently, we have the S-methyl isothiourea 10 in hand and require an additional two steps to acquire the requisite substrate. Exploration of the oxidation
chemistry of 11 will then be undertaken.
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VASSILIY LUBCHENKO, E-1765, University of Houston. PREDICTING THE STRUCTURE OF COMPLEX INORGANIC SOLIDS.
1. We have established a validity of effective descriptions of solids, both crystalline and glassy, in which the electrons are treated implicitly. The
descriptions are quantitative sufficiently close to displacive transitions; parametrization using laws of corresponding states can be established. We have
established the roles of steric and Coulomb repulsions vs. cohesive binding forces, including sp-mixing, in driving those displacive transitions.
2. We have developed an effective theory of interactions in solids in which detailed interactions are treated in a coarse-grained fashion via
measurable elastic constants. We have established that such treatments are valid even in structurally degenerate solids, in which the vibrational ground state
had been deemed to be poorly defined. We calculate the effective elastic constants in such a degenerate solid based on local elastic constants that can be
determined with modest computational effort.
3. We have calculated relaxation barriers in glassy liquids by establishing a direct connection between the barrier values and the elastic constants
together with the multiplicity of distinct free energy minima. The elastic constants link the barrier to molecular interactions, while the multiplicity is
determined by the fusion entropy. These results allow one to predict the relaxation rates and the glass transition temperature in glassy liquids from scratch.
4. We have worked out the theory of nucleation in fluid mixtures, in the presence of chemical conversion between the components. We have shown
that a radically novel type of mesoscopic aggregate can exist in such fluids that represent inclusions of a metastable phase, a situation that had not been
anticipated by established views on phase equilibria and phase ordering.
5. We are developing many body potentials that optimize the kinetic accessibility of the crystal state.
ROBERT R. LUCCHESE, A-1020, Texas A&M University.
REACTION DYNAMICS PROBED BY MOLECULAR-FRAME
PHOTOIONIZATION.
The connection between vibrational motion and photoionization in acrolein and SF 6 has been investigated by the computation of the geometry
dependence of the photoionization cross sections. In molecular photoionization, if the photoionization cross section is only weakly dependent on geometry,
then the Franck-Condon approximation, which ignores all geometry dependence of the cross section, is very accurate. Within the Franck-Condon
approximation the ratio between the cross section for the production of two different vibrational states of the same ionic electronic state is independent of
photon energy. Then the deviation of this branching ratio from a constant value with respect to changing photon energy can be directly related to the sensitivity
of the cross sections to geometry. In the photoionization of acrolein leading to the ground state of the ion, we have shown that the variations of the
experimental branching ratios at low photon energies for the excitation of vinyl C-C stretching mode can be attributed to two low lying σ* shape resonances
localized on the backbone of the acrolein molecule. In the photoionization of SF 6 , leading to the A 2T 1u state of SF 6 +, there is a narrow shape resonance in the
e g continuum when the molecule is in its equilibrium geometry. When the symmetric S-F stretching mode is considered, the resonance shifts in energy leading
to some broadening in the final vibrationally averaged cross section. However when an asymmetric S-F stretching mode is considered, the resonant states
acquire different energies. When the vibrational averaging is performed with this vibrational motion, the combined resonance peak is significantly broadened
and the peak cross section is reduced. These vibrational effects then lead to better agreement with observed photoionization cross sections.
LAWRENCE LUM, I-1665, The University of Texas Southwestern Medical Center. MODULATION OF CANONICAL Wnt PATHWAY
ACTIVITY USING SMALL MOLECULES.
In the last funding period, we have: a) demonstrated a conserved role for palmitoleoylation of Wnt molecules across metazoans using an in vitro
Wnt acylation assay thereby implicating an essential role for a single monounsaturated fatty acid (MUFA) in coordinated cell fate decision-making, b)
identified three chemical strategies for engaging Tnks enzymes with one of these representing a novel approach for disabling a subset of PARR family
members, C) completed studies that establish a utility for suppressing Wnt signaling for promoting heart regeneration using next-generation IWR and IWP
compounds, and d) achieved a mechanistic account of how Wnt signaling which is presumably not essential for adult hematopoiesis is essential to leukemic
stem cell (LSC) self-renewal in acute myelocytic leukemia (AML). Given the absence of structural insights regarding how IWP specificity is achieved, we
established a system that enabled us to monitor the activity of IWPs against Porcn from various species expressed in murine cells lacking Porcn and using a
mammalian Wnt as a universal substrate in order to delineate determinants that confer drug responsiveness (result a). Our findings suggest drug specificity is
coupled with the ability of Porcn selectivity for palm itoleoyl-CoA as a fatty acyl donor. Result b is discussed in a published manuscript and provisional patent.
As part of our effort to leverage our novel chemical probes to evaluate the role of Wnt signaling in regeneration (results c,d), we have collaborated with Eric
Olson's team to study the effects of Wnt signaling disruption on cardiac regeneration following myocardial infarction. Our initial observations using a next
generation Porcn inhibitor revealed a nearly two-fold improvement in cardiac function after coronary artery restriction in mice. We are pursuing the
mechanistic basis for this interesting observation.
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JODIE L. LUTKENHAUS, A-1766, Texas A&M University. DISCOVERING THE RICH ELECTROCHEMISTRY OF NITROXIDE
RADICAL-MODIFIED CONJUGATED POLYMERS.
This year's objective is not trivial since prior literature is scant and the nitroxide radical tends to interfere in polymerization. To date, we have
successfully identified a reliable monomer synthesis and polymerization approach that has so far yielded polythiophenes with pendant nitroxide radicals
separated by 4, 6, and 8 carbon spacers. By first lithiation of 3-bromothiophene with n-butyl lithium in hexanes, followed by a sequent selective reaction with
an alkane dibromide, we were able to obtain the bromine terminated 3-alkylthiophene, which then undergoes an SN2 reaction with 4-hydroxy TEMPO sodium
salt to give rise to the desired monomers. Electropolymerization in boron trifluoride diethyl etherate at a produces the final polymer, poly(4-(3thienylalkyloxy)-2,2,6,6-tetramethylpiperidin-1-yloxy) (P3TAT). A paper on the synthesis and physicochemical properties of this polymer series is in
preparation. Having successfully synthesized these polymers, we will next turn toward elucidating their electrochemistry and electronic properties in the
coming year. We have already initiated basic electroctrochemical investigations on P3TBT (B=butyl) in 0.1 M tetrabutylammonium hexafluorophosphate in
acetonitrile. A reduction potential of 0.246 V vs. ferrocene/ferrocenium is evident. This result indicates that the polymer is redox active, and the location of the
peak suggests that the nitroxide radical dominates the redox reaction over the polythiophene's backbone. UV-Vis of an as-made film rinsed with
dichloromethane shows a broad peak centered at 421 nm, which arises primarily from the poly(3-butylthiophene)'s backbone. This preliminary data shows that
these polymers will provide a rich area of future study, especially in terms of electrochemical and electronic properties as a function of doping (or oxidation)
level.
IGOR LYUKSYUTOV, A-1688, Texas A&M University. CHEMICAL DYNAMICS OF COLD/ULTRACOLD MOLECULES AND ATOMIC
HYDROGEN.
We have continued to work on the merged-beam approach for cold chemical reactions. In this approach only relative beam velocity needs to be
small. This allows to strongly increasing the beams density, thus avoiding the main problem in experiments with cold chemical reactions. This work includes
following directions:
1) We have continued to work on improving rotating source to generate beams of molecules and atoms with controlled speed, intensity and velocity
distribution. We have studied intensity and velocity distribution of beams of Kr and Xe as a function of the gas pressure and rotation source speed to find best
beam parameters for low energy scattering experiments and cold chemical reactions.
2) We have systematically studied the steps for CVD graphene sensors fabrication including Dirac point shift under the influence of adsorbed gases.
3) We have continued to fabricate and study magnetic properties of the novel magnetic nanostructures with one and two-dimensional periodicities
for manipulating and trapping molecular beams.
JIANPENG MA, Q-1512, Baylor College of Medicine. BIOCHEMICAL STUDY OF THE FUSOGENIC CONFORMATIONAL TRANSITION
OF INFLUENZA HEMAGGLUTHININ.
Influenza virus HA, a homotrimeric glycoprotein crucial for membrane fusion, undergoes a large-scale structural rearrangement during viral
invasion. X-ray crystallography has shown that the pre- and post-fusion configurations of HA have disparate secondary, tertiary, and quaternary structures,
where some regions are displaced by more than 100 Å. However, critical questions such as how the transition of this scale even takes place and what the
driving forces are remains poorly addressed. In the maturation process of HA, a cleavage occurs on the polypeptide chain to give rise to HA 1 and HA 2 that are
covalently linked by disulfide bonds. The cleavage frees up the fusion peptide at the N-terminus of HA 2 , which is buried in a negatively charged pocket
formed by the conserved residues His17 on HA 1 and Asp109 and Asp112 on HA 2 . It is speculated that at membrane fusion pH (pH~5), the interactions
between the N-terminus of HA 2 and its binding pocket may become repulsive, thus driving the release of the fusion peptide and initiating the conformational
change of HA. In the past year, we performed all-atom molecular dynamics simulation in water to study the pH-dependent behavior of the initial dissociation
process of the fusion peptide. We are currently analyzing these simulation results for their biological implications.
ALLAN H. MACDONALD, F-1473, The University of Texas at Austin. ELECTRONIC PROPERTIES OF GRAPHENE.
My Welch grant supports theoretical research that is directed toward advancing understanding of the electronic properties of graphene sheets and
other two-dimensional materials, and ferromagnetic and antiferromagnetic metals and insulators. I continue to work on the fundamental properties of
atomically two-dimensional graphene and of two-dimensional electron layers at oxide surfaces and interfaces. An important element of the physical properties
of two-dimensional materials is related to the appearance of moire patterns when two-dimensional materials with different orientations or with different lattice
constants are overlaid. My emphasis on novel phenomena related to spin-orbit coupling in magnetically ordered metals and insulators, whether ferromagnets,
antiferromagnets or materials with more complex magnetic structures, is a growing part of my research effort. I have been focusing more of my attention in
this area in recent years and expect this focus to be even more fully reflected in my publication record during the present year. A new topic that has been added
to my Welch program in the past couple of years is the study of topological matter, including topological insulators and topological superconductors.
Topological superconductors are interesting in part because they support exotic excitations known as Majoranas. In a topological superconductor, Majorana
particles appear as isolated excitations with non-Abelian statistics – that is to say that when one Majorana particle rotates around another to return to the same
physical situation the quantum wavefunction of the system is non-trivially changed. I continue to work with Welch support on superconductivity, bilayerexciton condensation, and novel phenomena in magnetic systems. My goal is to discover and elucidate phenomena that are both fundamental from a theoretical
point of view and have to potential to yield new technology.
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FREDERICK M. MACDONNELL, Y-1301, The University of Texas at Arlington. PROTON-COUPLED ELECTRON TRANSFER
MECHANISMS OF DNA CLEAVAGE BY PHOTOEXCITED AND GROUND-STATE RUTHENIUM POLYPYRIDYL COMPLEXES.
We have previously demonstrated that the two Ru(II) complexes, [(phen) 2 RuII(tatpp)RuII(phen) 2 ]4+ (P4+) are good inhibitors of tumor growth in
vivo in a mouse model and cut DNA under hypoxic conditions in vitro. Past years data have established that H-atom abstraction from the deoxyribose unit of
DNA is induced by the monoreduced form of the complexes. In this report, we have begun to explore the mechanism by which P4+ induces apoptosis in
malignant cultured human cell lines in order to establish if the DNA cleavage process is active in vivo. Ruthenium polypyridyl complexes (RPCs) similar in
structure to P4+ but lacking the bioreducible tatpp ligand do not cleave DNA. These RPCs are cytotoxic at concentrations from 1 to 100 µM (IC 50 ) and appear
to function via depolarization of the mitochondrial potential, as evidenced by confocal fluorescent microscopy techniques. P4+ also has some basal level of
mitochondrial poisoning but generally is more cytotoxic (1-10 µM IC 50 ) than the other RPCs and more selective for malignant cells. For example, the IC 50 for
P4+ on non-malignant HUVEC and HAVSMC cell lines is ~100 µM, whereas the other non-redox active RPCs are equitoxic towards malignant and nonmalignant cell lines.
A combination of biochemical and chemical methods, including confocal fluorescent microscopy, cell fractionation and Ru content determination
by ICP-MS, DNA fragmentation studies (Comet analysis), and assays for apoptosis are being used to determine the site of chemical action for P4+ in cells. If
we can demonstrate that DNA cleavage is the event which initiates apoptosis, we can demonstrate that this unusual proton-coupled electron transfer reaction
between DNA and P4+ is functional in vivo.
JOHN B. MACMILLAN, I-1689, The University of Texas Southwestern Medical Center.
NEW METHODOLOGY FOR THE
DETERMINATION OF ABSOLUTE STEROCHEMISTRY.
The ammosamides are a family of NPs isolated from Streptomyces variabilis strain SNA-020 and were found to have modest cytotoxicity. We have
previously demonstrated that a non-enzymatic nucleophilic addition of amines to an N-methyl iminium ion (Figure 1). We have utilized this reactive precursor
to study the range of nucleophiles that may be compatible for use in our fermentation media for our NMR-based screening approach. We have found a series of
N-, S-, P- and C-based nucleophiles that we can see incorporate into the ammosamide scaffold. Based on these findings we carried out a pilot screen of 10
microbial cultures with 5 nucleophiles that contained either 19F, 13C or 15N as the NMR active label to look for non-enzymatic incorporation, resulting in four
new natural products. Through our biological screening efforts, we identified a natural product fraction that had potent (IC 50 = 120 nM) cytotoxicity to a subset
of non-small cell lung cancer cell lines. Analysis of the fraction led to the identification of the dimeric molecule bohemamine E. Further investigation of the
biosynthetic origins of bohemamine E revealed it is generated from a non-enzymatic reaction between bohemamine B and formaldehyde. We have utilized this
reactivity to synthesize a small bohemamine dimer library.
DMITRII E. MAKAROV, F-1514, The University of Texas at Austin. THEORY AND SIMULATIONS OF FAST SINGLE-MOLECULE
DYNAMICS.
1. A method has been developed allowing finding the pathways and barriers of mechanochemical transformations without having to search for
transition-state saddles. The method utilizes the transition-state-following approach developed by our group earlier, where evolution of a saddle or a minimum
on a force-deformed potential energy surface is followed numerically as the mechanical force acting on a molecule is changed. This approach is combined with
catastrophe theory considerations, allowing one to construct analytical solutions to the evolution of the saddles and minima in the vicinity of mechanical
instabilities or catastrophes and to ultimately deduce the location of a saddle, in an entirely deterministic fashion, from that of a nearby minimum. The method
enables one to find the weakest molecular bonds that are ruptured first in response to mechanical stress, to explore mechanochemical pathways that do not exist
in the absence of a force, and to carry out directed saddle-point searches that target specific reaction mechanisms.
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2. The group focused on a major issue in single-molecule force spectroscopy: the effect of the attachment of the molecule of interest to a force
probe (such as a bead in magnetic or optical tweezers or AFM tip/cantilever assembly in AFM studies) on the observed molecular dynamics. Given the large
size of typical force probes, the reported diffusion coefficients along molecular reaction coordinates often contain large contributions from the hydrodynamic
drag on the instrument itself, sometimes resulting in many orders of magnitude discrepancies with the intrinsic molecular properties. An analytic theory was
developed allowing deconvolution of instrumental effects from the measured molecular dynamics and estimation of intrinsic dynamic properties of the
molecules of interest. This theory was extensively tested and validated against computer simulations of RNA hairpins coupled to a force probe via DNA
handles and efforts to apply this theory to magnetic tweezers measurements of protein unfolding are currently underway in collaboration with experimentalists.
3. Coarse-grained and fully atomistic simulations of model polypeptides were used to develop an analytic theory interpolating between the Kuhn
barrier friction regime and the Rouse/Zimm limit and to investigate the connection between dihedral rotations and global polypeptide chain dynamics, as
observed in single-molecule FRET studies.
DAVID J. MANGELSDORF, I-1275, The University of Texas Southwestern Medical Center. LIGAND BINDING PROPERTIES OF
NEMATODE ORPHAN NUCLEAR RECEPTORS.
For Project 1 we have been investigating the role of the nuclear receptor DAF-12 in the life-cycle of nematodes. In the free-living nematode, C.
elegans, we found that the DAF-12 endocrine system governs expression of a gene network that mobilizes and converts fat into energy that the worm uses to
drive reproductive development. Notably, this pathway is conserved in the human parasite, Strongyloides stercoralis, and pharmacologic inhibition of the
pathway blocks reproduction. These findings have revealed a key mechanistic insight into how nematodes adapt to different environments by coordinately
regulating energy metabolism and growth, and they suggest a potential new strategy for treating parasites, which we are avidly pursuing. In Project Two, we
previously proposed that FGF15 is a postprandial hormone that signals from intestine to liver to regulate bile acid and carbohydrate metabolism in mammals.
However, detecting FGF15 in blood using conventional techniques has not been possible. Together with Hamid Mirzaei at UT Southwestern we developed a
sensitive assay called stable isotope standards and capture by anti-peptide antibodies (SISCAPA) that combines immuno-enrichment with selected reaction
monitoring mass spectrometry (SRM). Using this assay, we found that FGF15 circulates at concentrations that activate its hepatic receptor and that FGF15
does so in a bile acid- and circadian rhythm-dependent manner. Consistent with our proposed endocrine action of FGF15 in liver, mice lacking hepatocyte
expression of the obligate FGF15 co-receptor, β-Klotho, have increased bile acid synthesis and reduced glycogen storage despite having supraphysiological
plasma FGF15 concentrations. Collectively, these data demonstrate that FGF15 functions as a hormone and highlights the utility of SISCAPA-SRM as a
sensitive assay for detecting low-abundance proteins in plasma.
ARUMUGAM MANTHIRAM, F-1254, The University of Texas at Austin. SYNTHESIS AND PROPERTIES OF TRANSITION METAL
OXIDES WITH UNUSUAL VALENCE STATES.
In continuation of our work on the mixed ionic-electronic conducting oxides belonging to the Swedenborgite-type RBaCo 4 O 7+δ (R = Y, In, and Ca)
family, we have focused on the substitution of Ga3+ for Co2+/3+ in RBaCo 4-x GaO 7+δ to obtain good phase/chemical stability while keeping the thermal
expansion coefficient (TEC) low (7.5 – 9.5 × 10-6 K-1) to be compatible with that of the electrolytes employed in solid oxide fuel cells (SOFC). We find the
phase stability at the SOFC operating temperatures of 500 – 800 °C increases with increasing Ga content up to x = 0.5 with R = Y 0.5 In 0.5 , while still
maintaining a high electrical conductivity of ~ 5 S cm-1 above 600 °C and offering good oxygen reduction reaction (ORR) activity in SOFC. Also, the oxygen
storage capacity of these samples at low temperatures increases with increasing Y or Co content.
We have established the sensitivity and intricacies of various cationic substitutions on the first charge-discharge cycle of the lithium-rich layered
oxide cathodes Li[Li 0.2 Mn 0.4 Co 0.4-x M x ]O 2 (M = Cr, Fe, and Ni) in lithium-ion cells. For instance, Fe substitution for Co dramatically decreases the reversible
capacity due to the decreased metal-oxygen bond covalence, while Cr substitution for Co increases the capacity due to the multi-electron redox reaction
involving the oxidation of Cr 3+ to Cr6+. On the other hand, the substitution of Ru4+ for Mn4+ in Li[Li 02 Mn 0.6-x Ru x Ni 0.2 ]O 2 causes a decrease in cell voltage due
to the shifts in the relative positions of the Ru4+/5+:4d and O2-:2p bands and the splitting of the Ru4+:t 2g band into bonding/antibonding orbitals by the formation
of Ru-Ru dimers.
We have demonstrated that nanobean SnO 2 -embedded TiO 2 hollow submicrospheres as a scattering layer in dye-sensitized solar cells (DSSC)
promote simultaneously dye absorption, light harvesting, and electron transport, resulting in a significant improvement in conversion efficiency. We have also
shown that the low-cost, carbonized egg-shell membranes exhibit conversion efficiency comparable to that of expensive Pt counter electrodes in DSSC. With a
catalyst-selective strategy employing inexpensive electrocatalysts, we have developed a membraneless alkaline direct formate fuel cell concept, which avoids
the necessity of practically unavailable alkaline anion-exchange membranes and overcomes the scalability limitations of traditional membraneless fuel cells.
EDWARD M. MARCOTTE, F-1515, The University of Texas at Austin. A MASS-SPECTROMETRIC-BASED MAP OF UNIVERSALLYSHARED ANIMAL PROTEIN COMPLEXES.
We have now completed a draft map defining the core set of dominant, stable multiprotein complexes shared across the animal kingdom, and in the
process, performed the deepest characterization of animal proteomes on record. With Welch funding (and collaborator Andrew Emili, Toronto), we previously
developed a strategy based on deep biochemical fractionation of cells or tissues, analyzing each fraction by tandem mass spectrometry to identify reproducibly
co-purifying (hence, likely interacting) proteins. Our initial efforts on the human proteome (published in Cell, 2012) surveyed ~5,500 proteins across ~2,000
fractions.
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For the current project, we analyzed >6,000 biochemical fractions from diverse cell, tissue, and whole animal samples from human, mouse, fly,
frog, sea urchin, sea anemone, the nematode C. elegans, and, as an phylogenetic outgroup, the slime mold Dictystelium, These data span ~13,000 proteins
(each shared evolutionarily between humans and other animals) across >6,000 native biochemical fractions, encompassing >70 million protein abundance
measurements. Using automated analyses of our thousands of tandem mass spectrometry datasets on Texas Advanced Computing Center supercomputers, we
derived a map of nearly 1,000 protein complexes shared across the animal kingdom, defining the biochemical "wiring diagrams" underlying most animal cells.
Our large-scale approach to biochemical fractionation revealed entirely new, uncharacterized protein complexes. One in particular worth noting (which we
named the "Commander" complex) is a 500 kDa, 15 subunit protein complex that we showed was required for proper animal head, eye, and brain
development, and whose failures likely underpin a rare type of human congenital intellectual disabilities. This work is in press at Nature.
PAUL MARSHALL, B-1174, University of North Texas. KINETIC AND PRODUCT STUDIES OF COMPLEX-FORMING REACTIONS IN
THE GAS-PHASE.
Following 266 nm pulsed photolysis of KCl vapor in the presence of O 2 /N 2 mixtures at 1 atm, the concentration of K atoms was monitored via
time-resolved laser absorption at 766.5 nm over ca. 750-1300 K. At the lower temperatures single exponential decays of [K] yielded the third-order rate
constant for addition, k RI , while at higher temperatures equilibration was observed in the form of double exponential decays of [K], which yielded both k RI and
the equilibrium constant for KO 2 formation. km can be summarized as 1.07 × 10-30 (T/1000 K)-0.733 cm6 molecule-2 s-1. A van't Hoff analysis constrained to fit
the computed ∆S 298 yields a K-O 2 bond dissociation enthalpy of 184.2 ± 4.0 kJ mol-1 at 298 K and ∆ f H 298 (KO 2 ) = -95.2 ± 4.1 kJ mol-1. The corresponding
D 0 is 181.5 ± 4.0 kJ mol-1. This value compares well with a CCSD(T) extrapolation to the complete basis set limit, with all electrons correlated, of 177.9 kJ
Relative rate measurements have been made using continuous UV photolysis of mixtures of Cl 2 and two reactants, acetone and 1,2 dichloroethane,
mol-1.
coupled with monitoring of reactant concentrations via FT-IR spectroscopy. Initial results are in accord with literature data.
ANGEL A. MARTI-ARBONA, C-1743, Rice University. RUTHENIUM(II) PHOTOLUMINESCENT PROBES FOR SENSING AMYLOID-B
OLIGOMERS IN REAL-TIME.
Inspired in our previous Welch supported research (JACS 2011, 133, 11121; JACS 2012 134, 20776; JACS 2013 135, 10810) on ruthenium
complexes for sensing amyloid-β aggregation, we discovered during this year of research that the rhenium complex [Re(CO) 3 (dppz)(py)]+ (dppz =
dipyrido[3,2-a:2',3'-c]phenazine); Py = pyridine) display unconventional "light switching" properties when interacting with amyloid-β aggregates. Our studies
indicate that [Re(CO) 3 (dppz)(py)]+ displays minimal photoluminescence in aqueous solution or in the presence of monomeric Aβ, however presents an
increase in photoluminescence in the presence of fibrillar Aβ of 9.4 fold. Interestingly a second light-switching effect is seen after light irradiation with a
photoluminescence increase of 100%. This second light switching is unprecedented and not seen in the previously investigated [Ru(bpy) 2 (dppz)]2+. We believe
this second light-switching process is related to protein oxidation, which could inhibit quenching of [Re(CO) 3 (dppz)(py)]+ by some amino acids. HPLC/MS
studies confirm that upon illumination, a large proportion of Aβ peptides present an increase in mass, some of which are consistent with oxygen addition. We
also found a dissociation constant of 2.8 ± 0.6 µM for the interaction of [Re(CO) 3 (dppz)(py)]+ with Aβ, with a binding stoichiometry of 2.8 Aβ peptides per
every [Re(CO) 3 (dppz)(py)]+ derived from Job plots. The dual-light switching behavior of [Re(CO) 3 (dppz)(py)]+ presents a variety of advantages, among them
it allows monitor Aβ aggregation in real-time with improved sensitivity. This manuscript will be submitted very soon for publication.
We have also developed iridium probes for detecting histidine. These probes present long photoluminescence lifetimes. We found that the lifetime
of the complex bound to the free histidine is 5 times shorter that bound to histidine containing proteins. This has allowed us to develop a methodology to
quantify free histidine even in the presence of histidine containing proteins. When the iridium probe is added to a solution containing free histidine and
proteins, the resulting luminescence decay contains components that belong to the protein and the free histidine. Deconvoluting the time-decay into the
different exponential components allows to separate the contribution of free histidine.
CALEB D. MARTIN, AA-1846, Baylor University. NEW POWERFUL LEWIS ACIDS AS METAL-FREE CATALYSTS.
In the preparation of new boron Lewis acids, we have been targeting species with T-shaped geometries. This far we have been able to prepare a
borane featuring a tridentate ligand that bends the angle significantly, specifically to 152 degrees. The ligand has N,N,N-chelation that diminishes the Lewis
acidity, and current efforts are focused on enhancing this property.
With regards to exploring the reactivity of highly Lewis acidic boron compounds, we have shown that pentaphenylborole is an effective reagent for
the synthesis of 6 and 7-membered boron heterocycles. We have published two papers on the reactivity with azides and 1,2-dipolar molecules. We are
currently addressing revisions for a third paper on the reactivity with unsaturated C-N substrates and have just submitted a fourth.
STEPHEN F. MARTIN, F-0652, The University of Texas at Austin. SYNTHESIS OF BIOLOGICALLY RELEVANT MOLECULES.
A number of important advances in synthesis and chemical biology were made. We finished a concise synthesis of the aglycone of the anticancer
agent IB-00208, and we completed the construction of the highly substituted hexacyclic xanthone core of the anticancer antibiotic citreamicin η. We also made
significant advances toward the synthesis of the sesquiterpene jiadifenolide, which promotes neurite outgrowth, and some novel transition metal-catalyzed
reactions are being developed. Several compounds related to intermediates in our synthesis of actinophyllic acid were prepared that rapidly and efficiently kill
cancer cells by inducing endocyclic reticulum stress.
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Studies were performed to identify more potent compounds, to probe the mechanism of action, and to establish efficacy. Indeed, one compound is a
powerful suppressor of tumor growth in a mouse model of metastatic breast cancer. We continue to develop our modular approach to generating diverse
nitrogen heterocycles that may be quickly transformed into novel compounds having an array of biological activities. In collaborations with cancer biologists
and neurobiologists, compounds having potential for treating cancer, pain, alcohol withdrawal, and Alzheimer's disease were identified, and studies to establish
the utility of these compounds were initiated. We continued studies to probe how changes in the structures of small molecules affect energetics, structure, and
dynamics in protein-ligand associations, especially those involving the Grb2 SH2 domain and hepatitis C viral protease, but we also initiated a study of
inhibitors of the methionyl-tRNA synthetase of T. brucei, the parasite that causes African sleeping sickness.
ANDREAS MATOUSCHEK, F-1817, The University of Texas at Austin. STRUCTURE AND FUNCTION OF A NANO-SCALE
BIOLOGICAL MACHINE.
1) We were able to synthesize and characterize polyubiquitin chains consisting of 2 to 8 ubiquitin moieties linked through Lysine 48 or 63. In
collaboration with Professor J. Brodbelt and her laboratory, we characterized these chains using a new mass spectrometry approach developed by the Brodbelt
lab. We published the method in Analytical Chemistry. We are now adapting methods to make polyubiquitin chains linked through Lysine 11.
2) We were able to develop a method to attached the Lysine 48-linked polyubiquitin chains as well as the Lysine 63-linked polyubiquitin chains to
fluorescent proteasome substrates. This was an important breakthrough we struggled with for more than a year.
3) We have adapted proteasome purification methods to allow us to purify proteasome complexes from yeast in which specific ubiquitin receptors
have been attenuated by mutations. Three proteasome subunits are known to bind ubiquitin or ubiquitin-like domains Rpn1, Rpn10, and Rpn13. We are able to
make and purify proteasome complexes in which any one, any combinations of two, or all three receptors are attenuated.
4) We have begun to use the kinetic proteasome degradation assays developed over a previous funding period with the defined proteasome
substrates, unattached ubiquitin chains, and defined proteasome particles to dissect precisely how proteasome substrates are recognized by the proteasome.
Over the next funding period we hope to obtain quantitative information on the interaction of each of the ubiquitin receptors with the different poly-ubiquitin
chains to reveal how the proteasome deciphers the ubiquitin code.
SEIICHI P.T. MATSUDA, C-1323, Rice University. TERPENE BIOSYNTHESIS.
We completed two projects this year that illuminate why nature generates such a diversity of natural products. We investigated a wide variety of
plants to look for the unusual triterpene alcohols γ-amyrin and isoursenol. These compounds are almost never reported, but whether they are catalytically
inaccessible or not advantageous to generate was unknown. We discovered that these "rare" compounds are actually nearly ubiquitous. γ-Amyrin and
isoursenol are so easily generated that they are frequently byproducts of enzymes that have undergone selective pressure to make other structures. The cationic
rearrangements that generate oxidosqualene cyclase products are fundamentally prone to generate diversity, and they readily form γ-amyrin and isoursenol.
The likely reason these compounds are infrequently characterized is evolutionary rather than catalytic; plants seem to not find these compounds to be useful.
The extraordinary control that lanosterol synthase exerts on cation rearrangement is well-known. It generates four rings and seven stereocenters in
constructing the sterol nucleus. No minor lanosterol synthase products have been described. We recently identified twelve distinct lanosterol synthase minor
products, which illuminate numerous aspects of the catalytic mechanism. We establish that energetic barriers to these minor structures are in the range of 4-5
kcal, high enough to minimize biological impact of minor products and substantially higher than are normally seen in cation rearrangement.
JEREMY A. MAY, E-1744, University of Houston. THE TOTAL SYNTHESIS OF BIOACTIVE NATURAL PRODUCTS VIA NOVEL
STRATEGIES.
We have shown that a cascade involving hydrazone decomposition, dediazotization, cyclopropenation, carbene generation, and C-H bond insertion
can be initiated using NaOSiMe 3 . Hydrazone conversion to a diazo group by NaOSiMe 3 has not been previously reported. A large range of bridged, caged,
and fused polycyclic systems relevant to synthesis have been presented, with variations in ring size and substitution patterns. A ring-fused cyclopropene has
been isolated for the first time in a carbene/alkyne cascade and shown to be a competent mechanistic intermediate in the cascade reaction. A model system for
the synthesis of Paihinine A is available via this technology (submitted to J. Am. Chem. Soc. as a communication).
A nitrene-initiated carbene cascade has also been developed that uses a reactive nitrogen species to initiate a cascade reaction that terminates in C-C
bond formation via C-H bond insertion. A report of this work is in preparation.
The diol-catalyzed enantioselective conjugate addition of boronic acids and boronate esters has seen significant development in the last decade.
However, no experimental mechanistic studies related to this transformation had been reported to date. We have performed Hammet plot-based analysis of
reaction rates with aryl substitution both at the carbonyl and at the olefin of an enone electrophile. The resulting trends indicate that boronate binding is not rate
determining, indicating that C-C bond formation is the likely rate limiting step (Tetrahedron Lett. 2015, 56, 3337).
Bis-heteroaryl or bis-aryl stereocenters were formed via an organocatalytic enantioselective conjugate addition using the respective trifluoroborate
salts as nucleophiles. Control studies suggested that fluoride dissociation is necessary in the anhydrous conditions. This strategy is applicable to the synthesis
of discoipyrrole D, an inhibitor of BR5 fibroblast (non small cell lung cancer) migration (Angew. Chem Int. Ed. 2015, accepted for publication).
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A homoconjugate addition has been developed that uses a cyclopropyl ketone in lieu of an α,β-unsaturation to provid γ-substituted products. A
report of this work is in preparation.
A synthesis of flexinine, a natural product with selective anticancer activity, has been initiated. Progress to date is the incorporation of all of the
carbons found in the target. Two additional intramolecular C-C bonds and installation of key oxygenation are needed to complete the synthesis. The target will
be tested in collaboration with MD Anderson.
JENNIFER A. MAYNARD, F-1767, The University of Texas at Austin. CONTROL OF PROTEIN FOLDING QUALITY: PORTABLE
SEQUENCE DETERMINANTS OF ANTIBODY STABILITY.
We have developed a novel directed evolution strategy to improve global antibody Fab stability. A Fab-phage display vector was constructed and
the VH domain targeted for mutagenesis by error-prone PCR. To enrich for thermoresistant clones, the resulting phage library was transiently heated, followed
by selection for binding to an anti-light chain constant domain antibody. Five unique variants were identified, each possessing one to three amino acid
substitutions. Each engineered Fab possessed higher E. coli expression yield, a 2-3°C increase in apparent melting temperature and improved aggregation
resistance upon heating at high concentration. Select mutations were combined and shown to confer additive improvements to these biophysical characteristics.
Finally, the wild-type and most stable triple variant Fab variant were converted into a human IgG1 and expressed in mammalian cells. Both expression level
and aggregation resistance were similarly improved in the engineered IgG1. Analysis of the wild-type Fab crystal structure provided a structural rationale for
the selected residues changes. We applied a similar approach to another protein, adenylate cyclase toxin with a novel protein fold and only 17% homology to
the closet known structure, to better understand this protein and ideally crystallize it to determine its structure.
KEVIN MCBRIDE, G-1847, The University of Texas M. D. Anderson Cancer Center. SMALL MOLECULE INHIBITORS OF EPIGENETIC
EFFECTOR PROTEINS.
In collaboration with the Frye Laboratory at The University of North Carolina, improved probes for the methyl-lysine binding tudor domain of
53BP1 were synthesized and analyzed in vitro. An improved candidate over previous probes, UNC2170 was identified and selected for further analysis. The
McBride Lab analyzed in vivo activity. We specifically found that this compound functions as an antagonist in cells by suppressing immunoglobulin class
switch recombination (a process dependent on 53BP1 activity). The McBride Lab also developed an assay to detect 53BP1 chromatin association through
methyl-lysine binding. Using this assay the McBride Lab found that UNC2170 could cause release of 53BP1 from chromatin isolated from cells. These results
demonstrate that UNC2170 is a functionally active, fragment-like ligand for 53BP1. Some of these results were recently published. The McBride Lab
continues to characterize the in vivo biologic effects of this compound as well as analyzing other candidates.
OGNJEN Š. MILJANIĆ, E-1768, University of Houston. CONJUGATED BENZOBISOXAZOLE CRUCIFORMS AS FLUORESCENT
SENSORS IN SOLUTION AND SOLID STATE.
1. We have synthesized and exhaustively characterized first examples of cross-conjugated benzobisimidazole "cruciform" fluorophores. These
amphoteric species are capable of responding to both protonation and deprotonation with a pronounced optical response.
2. Significant advances have been made in the supramolecular chemistry of the shape-persistent arylene ethynylene macrocycles (AEMs).
Specifically, we have shown that (a) these species can be coordinated to transition metals to yield mesoporous solids, and that (b) they are capable of
encapsulating small fluoroarenes in their central cavities.
3. Using extensively fluorinated aromatic pyrazoles, we have created porous and highly robust molecular crystals. These systems are capable of
binding fluorocarbons to the tune of up to 225% by weight, and can be used to qualify and quantify that binding through changes in powder X-ray diffraction
pattern and UV/Vis absorption.
4. We have developed a one-step procedure for the production of shape-persistent macrocycles through benzoin condensation-based
cyclooligomerization of aromatic dialdehydes.
5. We have continued our work on self-sorting on complex dynamic libraries in the presence of irreversible external stimuli and have demonstrated
that both adsorption on silica gel and acid-catalyzed dehydration can be used for this purpose.
6. In collaboration with Sessler and Arslyn groups (UT Austin), we developed a series of porphyrin-anion supramolecular assemblies, which act as
sensors for organic solvents and anions.
DELIA J. MILLIRON, F-1848, The University of Texas at Austin.
PLASMONIC TRANSPARENT CONDUCTING OXIDE
NANOCRYSTALS: DOPANT CHEMISTRY AND HETEROGENEITY.
We have successfully performed the first single nanocrystal absorption measurements of IR active plasmonic materials. Single nanocrystal spectra
were revealed to be considerably narrower in linewidth than those observed by ensemble measurements, which suggests that these materials are in fact less
lossy than ensemble measurements would suggest. The nature of this broadening in ensemble measurements comes from particle to particle variations in the
concentration of the dopants that cause metal oxides to become plasmonic. The degree of variation in dopant concentration was confirmed by a correlation
between the observed shifts in peak maximum of single particle spectra with their peak asymmetry, which is diagnostic of dopant induced damping of electron
oscillation during the lifetime of the plasmon. These results are currently being prepared for publication.
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Additional achievements on the grant center around advances made in the expected near field enhancement around plasmonic metal oxide
nanocrystals through modeling with the discrete dipole approximation. Enhancements of electric field at the surface of In:CdO can exceed 100x which is
promising for applications to coupling to infrared absorption of molecular vibrations. Additionally, control over the relative absorption and scattering of
particles was investigated, and indicate that controlling these different light matter interactions is achievable in these materials which is important for their
application of local heating and for generating contrast in the IR.
NANCY S. MILLS, W-0794, Trinity University. NOVEL APPROACHES TO THE SYNTHESIS OF ANTIAROMATIC DICATIONS AND
DIANIONS.
Antiaromatic dianions: The precusor to the dianion of 9-(phenylmethylene)-9H-tribenzo[a,c,e]cycloheptene, has been prepared; its dianion will be
the final dianion in a series of mono-, di- and tribenzannulated cycloheptatriene dianions. The second project involves preparation of the antiaromatic dianions
of homodimers of benzannulated cycloheptatrienes. The precursor to the dianion of 5-(5H-benzocyclohepten-5-ylidene)-5H-benzocycloheptene has been
prepared; The precursors to the dianion of 7-(7H-benzocyclohepten-7-ylidene)-7H-benzocycloheptene and of 6-(6H-benzocyclohepten-6-ylidene)-6Hbenzocycloheptene are at their penultimate step. For the latter compound, we are examining the effect of phenyl substitution on delocalization in antiaromatic
dianions; we have prepared two phenyl substituted tetralones which will be ring expanded to the benzannulated cycloheptanones which will be coupled to the
pinacol, dehydrated and a double bond created in the seven membered ring to give the necessary precursor to the phenyl substituted dianion of 6-(6Hbenzocyclohepten-6-ylidene)-6H-benzocycloheptene.
Antiaromatic dications: In the series of bis-indenylidene dications with the indenyl systems linked in the 5,5'-position, we have identified a method
for coupling 3,5-dibromo-1-indanone in the 3-position, which will allow us to do a Suzuki coupling to install a phenyl substituent in the 5-position of the
benzene ring. This will ultimately give us the precursor diol for ionization to the antiaromatic dication. This compound will join two other dications with
phenyl substitution in the 5-membered ring of the indenyl system rather than the 6-membered ring. In the series of bis-indenylidene dications linked in the 1,1'position, we have identified a method to form a di-acetate of substituted bis-indenes that can be ionized in superacid solution to give the antiaromatic dication.
We have created a stockpile of phenyl substituted 1-indanones to convert to these di-acetates of bis-indenes for ultimate creation of antiaromatic dications.
Note: as mentioned in the previous progress report, I have been focusing on experimental work rather than writing because I will be retiring at the
end of this academic year. I can write after I retire but I can't do the experimental work because I will be moving to Oregon and will not have access to a
laboratory. I would like to express my deep gratitude to the Welch Foundation for its continuous support of my research since my start at Trinity University.
This support has allowed me the stability in my research program to accomplish far more than I had anticipated when I began my career, a research program
that culminated in the receipt of the American Chemical Society Award for Research at an Undergraduate Institution in 2013. This award is evidence of the
importance of the Foundation to chemistry at all levels.
HAMID MIRZAEI, I-1849, The University of Texas Southwestern Medical Center. DEVELOPMENT OF A FULLY AUTOMATED 3D
SEPARATION PLATFORM FOR DEEP PROTEOME FRACTIONATION: APPLICATION IN NOVEL DRUG DISCOVERY TOWARDS DETECTION
OF LOW ABUNDANCE TARGETS OF SMALL MOLECULES.
In our original application, we have mentioned that our 3D LC system is already built and is ready to fractionate global soluble proteins to search
for the target protein(s) that selectively interact with compounds which are potential next generation of molecules to prevent neurodegeneration. In our first
year, we were heavily involved to search for compounds that are FDA (Food and Drug Administration) approved drugs but have novel functions which are not
yet explored. During our search, we found that a FDA approved drug called hydralazine (used as anti-hypersensitive) can prevent neuronal cell death by a
novel mechanism other than scavenging free radicals during challenge with various metabolites including oxidative stress which are elevated during aging and
neurodegeneation. In parallel, we have synthesized an inactive form of hydralazine as well to confirm that the protective effect of hydralazine observed is a
selective event, not a random process. Further study using two distinct disease cell lines (overexpressed Poly Q (various length of poly glutamine that causes
Huntington disease) and overexpressed mutated α-synuclein (aberrant accumulation causes Parkinson's) in stable PC12 cell lines) confirmed that hydralazine
like compound acts like neuro-protective. This intriguing observation led us to build collaboration with Dr. Uttam Tambar, Associate Professor of
Biochemistry and an organic chemist, to synthesize photo cross-linkable hydralazine-based analogs and their inactive partners to label the specific targets after
fractionation of the global protein in 3D system. We are now in process of purifying the crosslinking analogs. Once we will have the purified active and
inactive analogs, we will fractionate the proteome in 3D system followed by labeling and identifying the target proteins using mass spectrometry to understand
the underlying mechanism of the drug in terms of their role as neuro-protective.
Our preliminary data and the strategy considered made us confident that in next two years, we will be able to identify for the first time a specific set
of proteins that are the target of hydralazine which show neuro-protection during impairment of cellular homeostasis. The impact of this study is tremendous
because this information will open up a new avenue to understand the etiology of neurodegeneration and potentially ways to find cure.
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DANIEL MITTLEMAN, C-1850, Rice University. TERAHERTZ SPECTROSCOPIC INVESTIGATION OF THE CO 2 -CH 4 HYDRATE
REPLACEMENT REACTION.
During the first year of this project, we completed two important objectives. First, we demonstrated that it is possible to characterize the vibrational
modes of a soft (i.e., plastic) molecular crystal using terahertz spectroscopy. Our model system, camphor, exhibits a rich phase diagram, with a rotor phase
(i.e., the molecular centers of mass are spatially ordered, but individual molecules are orientationally disordered) at high temperature and a structurally and
orientationally ordered phase at low temperature. We observe distinct phonon peaks only in this low-temperature ordered phase; in the rotor phase, we observe
only a broad and weakly temperature-dependent absorption feature which is reminiscent of a disorder-induced Boson peak. In the low temperature phase, the
phonon mode structure is complex, but can be approximately correlated with the results of density functional theory (computed by our collaborators). These
results were published in early 2015, and were featured on the cover of Physical Chemistry Chemical Physics.
Second, we obtained the custom-designed cell for performing pressure-dependent terahertz spectra. This item took over six months to fabricate; we
worked closely with the vendor to optimize the design specifications and operating procedures. The cell will permit us to measure terahertz spectra in a doublepass transmission geometry through a single diamond window, over a temperature range of 77K-400K, and over a pressure range of ambient-5000psi. This cell
will be used in subsequent years to characterize clathrate samples. Our first measurements with the cell were completed in June. These were proof-of-concept
results on camphor, to demonstrate the tuning of the phonon bands with pressure. We observe a small but repeatable pressure effect on these modes. These
represent the first measurements of pressure-dependent terahertz spectroscopy on soft condensed matter systems.
EMILIA MOROSAN, C-1791, Rice University.
NOVEL PHASES AND GROUND STATE IN VALENCE-FLUCTUATING
INTERMETALLICS.
Chemistry of Materials 27(7), 2488 (2015): We synthesized single crystals of six superconductors in the R 3 T 4 Ge1 3 family: Lu3T4Ge1 3-x (T = Co,
Os, Rh) and Y 3 T 4 Ge1 3-x (T = Ir, Rh, Os). All are bulk superconductors, with unusual semiconducting-like resistivity in the normal state. while density
functional calculations indicate a metallic ground state. Large atomic displacement parameter ratios are directly correlated with the anomalous electrical
transport.
APL Materials 3, 041511 (2015) (invited): Single crystals of (Lu 1–x Ybx) 3 Rh 4 Ge1 3 were characterized by magnetization. specific heat. and
electrical resistivity measurements. Doping Yb into the non-magnetic Lu3Rh4Gel3 compound tunes this cubic systems properties from a superconductor with
disordered metal normal state (x < 0.05) to a Kondo for 0.05 ≤ 5 x ≤ 0.2 and intermediate valence at the highest Yb concentrations. The evidence for
intermediate Yb valence comes from a broad maximum in the magnetic susceptibility and X-ray photoelectron spectroscopy. Furthermore. the resistivity
displays a local maximum at finite temperatures at intermediate compositions x, followed by apparent metallic behavior closest to the Yb end compound in the
series.
(to be submitted): The Co-Rh and Rh-Ir solid solutions in Yb 3 (Rh 1-x T x ) 4 Ge1 3 single crystals reveal a systematic change from intermediate
valence (for T = Co) to heavy fermion behavior (for T = Ir). More importantly. a quantum critical point separates the antiferromagnetic long range order of the
heavy fermion Yb 3 (Rh 1-x Irx) 4 Ge1 3 (x > 0.5) from the paramagnetic state at lower It content.
CHARLES B. MULLINS, F-1436, The University of Texas at Austin. NANO-STRUCTURED MATERIALS FOR CHEMISTRY.
Over the past year we have conducted experimental investigations of (1) the lithiation/de-lithiation and sodiation/de-sodiation of solid
nanostructured thin films as well as slurry-cast nanoparticles, (2) the photoelectrochemistry of water reduction and oxidation by visible light using
nanostructured metal-oxide semiconductors as the light absorber as well as studies of electrocatalysts that can be placed on the light absorbers, and (3) the
catalytic surface chemistry of gold and gold-palladium alloys. Several studies of molecular transformations on gold and gold-palladium surfaces were
conducted since these catalysts show great promise at low temperatures. Additionally, much work was published this year regarding photo-assisted water
oxidation and reduction. These latter efforts involved the search for both stable semiconducting light-absorbers as well as electrocatalysts. In this same line of
research we also studied the mechanisms for carrier transport in metal oxide semiconductors. We also conducted research on lithium and sodium anode
materials and electrode architectures.
SIEGFRIED MUSSER, BE-1541, Texas A&M University Health Science Center. SIGNAL PEPTIDE INTERACTIONS DURING
TRANSPORT BY THE BACTERIAL TAT MACHINERY.
The twin-aginine translocation (Tat) machinery transports folded proteins across a membrane that maintains ion gradients. The Escherichia coli Tat
machinery is comprised of three proteins, TatA, TatB, and TatC. Our recent work indicated that Tat signal peptides bind to TatBC receptor complexes in a
hairpin configuration, and suggested a model in which protein translocation across the membrane occurs via an unhinging of this hairpin. In the past year, we
have attached the photocrossslinker 4-maleimidobenzophenone to 18 single cysteine signal peptide mutants of the precursor protein pre-SufI. Based on UVphotocross-linked adducts, the C-terminus of the signal peptide is closest to TatB, and the hinge is near TatC. The N-terminus of the signal peptide does not
readily yield protein crosslinks and may be exposed to the membrane lipid interior. All of these data are consistent with the X-ray structure of TatC, which
reveals a deep membrane-spanning groove exposed to the lipids that could accommodate the signal peptide hairpin and the subsequent unhinged signal
peptide.
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To test the dynamic motion predicted by the Hairpin-Hinge Model, we have designed a single molecule fluorescence resonance energy transfer
(smFRET) approach. In short, donor and acceptor dyes are attached to the signal peptide and mature domains, respectively. Unhinging of the hairpin thus leads
to an increase in distance between the two dyes and a decrease in FRET. During the past year, we characterized a Zn2+ protection strategy to selectively label
two cysteines with different dyes, obtained highly purified model protein, and demonstrated single molecule fluorescence detection of precursor proteins on
coverslip-adsorbed inner membrane vesicles. Two manuscripts are near completion for submission to eLife, covering work for this and the prior awarded grant.
YUNSUN NAM, I-1851, The University of Texas Southwestern Medical Center. STRUCTURE AND FUNCTION RELATIONSHIP OF
MICRORNA PRECURSORS.
Our most important achievement for this grant year was to set up a reliable in vitro system for pri-miR processing (Aim1). Preliminary to this grant,
we had successfully purified some constructs of Drosha and DGCR8. However, their instability in solution and variable activity in processing assays prompted
us to generate many more constructs to produce a more robust enzyme/cofactor complex. In order to generate different pools of pri-miRs that respond
differently to helicases, we also successfully purified recombinant p68 and p72. For substrate RNA, we generated a library of about 30 pri-miRs many of
which were previously reported to require helicases for efficient processing. Using our purified proteins and RNAs, we have been able to monitor the rate and
precision of processing through gel electrophoresis of labeled RNA. To perform a broad survey of many microRNAs as a way of classifying them, we are in
the process of adapting our biochemical assay to a higher throughput platform that includes next-generation sequencing. Independent of enzymatic activity, we
have directly measured the affinity of microprocessor for substrate RNAs via gel shift assays. We discovered that different microprocessor/pri-miR complexes
have diverse dissociation constants, which will also be reflected in reaction rates in the high-throughput processing assay.
Towards structural characterization of pri-miRs (Aim2), we have performed SHAPE experiments using a select few pri-miRs. We are in the process
of optimizing the reactions, such as determining the best acylating reagent suitable for typical pri-miR dynamics. We have also done mapping studies (EMSA,
RNAse protection and footprinting assays) to identify the portions of RNA required for microprocessor binding and helicase binding. We are using this
information to guide a larger RNA library generation and our efforts to probe the RNA structure in microprocessor-bound conformation (Aim3).
DOUGLAS NATELSON, C-1636, Rice University. NOVEL SINGLE- AND FEW-MOLECULE VIBRATIONAL SPECTROSCOPIES.
We have continued to make good progress toward our objectives. Building on our experiment that showed bias-driven charge transfer as a way to
tune vibrational mode energies in C60 molecules, we have performed similar experiments using PCBM, a C60 derivative functionalized with a dipolar group.
In these structures we see that many vibrational modes now have a significant linear-in-bias-voltage shift in addition to the quadratic shifts previously ascribed
to bias-driven charge transfer. Working with our theorist collaborators, we find that a linear vibrational Stark effect in addition to charge transfer provides a
qualitative explanation for the linear shifts, but the predicted magnitude is too small compared to what is observed in the experiments. We are considering
further mechanisms involving the role of image charges. This work is about to be submitted to Nano Letters. We also invested time in additional experiments
to clarify the competition in our structures between conventional "lightning rod" non-resonant plasmons and the transverse, strongly resonant plasmons
responsible for our large enhancements. These results have been published in ACS Photonics.
We have also begun a systematic examination of the surface-enhancement of infrared absorption (SEIRA) in nanostructures designed to leverage
our insights gained in the nanojunction geometry. As we proposed, we are fabricating parallel dimers of nanowires separated by nanometer-scale gaps, and
assessing the role of deliberate symmetry-breaking to achieve hybridization between dipolar and highly enhanced, localized multipolar modes. This work is in
progress, using a combination of FTIR tools.
JOSEPH B. NATOWITZ, A-0330, Texas A&M University. NUCLEAR REACTION STUDIES.
The program for investigation of alternative reaction pathways for heavy element production using multi-nucleon transfer reactions in collisions of
very heavy nuclei reached several milestones in the past year. The complete detection system, including the Jagiellonian University active catcher array, was
tested in-beam in August 2014. Analysis of this in-beam test indicated the requirement for some significant revisions to the active catcher electronics and
improvement of the scintillator to phototube light guides. These modifications are almost completed and a new in-beam test will start 4 September 2015.
Concurrently, our group has developed a new flash-ADC based acquisition system for the experiment and demonstrated that this system will allow us to
employ YAP scintillators rather than plastic scintillators. In addition to improving the radiation hardness of the active catcher, the YAP scintillator allows the
use of pulse-shape discrimination techniques to discriminate between photons, alpha particles and fission fragments in the detectors. See Figure 1. This
capability greatly increases our sensitivity for detection of rare alpha decays from low cross section heavy element production. Active bases under construction
will reduce heating drifts in the vacuum and should improve the energy resolution. A complete experiment on the reactions of 7.5 MeV/nucleon 197Au and 238U
projectiles with 232Th is planned for February 2016.
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DONALD G. NAUGLE, A-0514, Texas A&M University. THE INFLUENCE OF REDUCED DIMENSIONALITY, DISORDER, AND
SURFACES ON THE PROPERTIES OF SOLIDS.
We have continued studies of the effect of nanomagnetic structures (rods, stripes) on vortex pinning and superconducting critical current in
superconductor-magnet nanohybrids. For conventional superconductors the pinning and the critical current are much larger for a current parallel to the
magnetic stripes than one perpendicular to them. Extension to high T c oxide superconductors resulted in degradation of the properties of the oxide
superconductor due to oxygen loss during the e-beam lithography and electrochemical deposition that we have successfully used with conventional
superconductors. New fabrication approaches are being explored.
We also have discovered two-dimensional superconductivity in the 2-DEG at the (110) LaAlO 3 /SrTiO 3 interface in collaboration with Jia Cai Nie
at Beijing Normal University, China. The superconducting properties (T c coherence length, critical fields) are comparable to those previously reported for the
2-DEG at the (001) LAO/STO interface, but the Ti 3d subbands of (110) and (001) LAO/STO interfaces are quite different. These results suggest that the
superconducting ground state and mechanism must be the same for both the (001) and (110) LAO/STO interfaces, even though their electronic structures differ
significantly.
ANDRIY NEVIDOMSKYY, C-1818, Rice University. MAGNETIC ANISOTROPY AND ORDERING IN MOLECULAR AND SOLIDSTATE MAGNETS: FIRST-PRINCIPLES CALCULATIONS AND EFFECTIVE SPIN THEORY.
(i) All the aforementioned objectives have been successfully attained. The first two tasks have been accomplished primarily by the graduate student,
Vaideesh Loganathan. (1) We investigated the magnetic ground state of several molecules in the Mn 6 O 2 (R-sao) 6 (X) 2 (sol) 4-6 family (here R=H, Me, Et;
sao=salicylaldoxime, and sol=EtOH, MeOH or H 2 O). The total molecular spin varies between S=4 and S=12, depending on the overlap of Mn-O orbitals
which is tuned by the organic ligands. We used the ab initio density-function theory (DFT) to calculate the effective spin exchange parameters and the
magnetic anisotropy. The results of these findings are currently being compiled into a draft of an article.
(ii) The ferromagnet Fe 1/4 TaS 2 is a promising compound in which strong electron correlations, combined with spin-orbit coupling of Ta 5d
electrons, result in a large magnetic moment (~4 bohr-magneton) on Fe ion. Using the so-called DFT+U method, we have performed a detailed investigation of
how the magnetic properties depend on the strength (U) of the on-site Coulomb interaction. We find that the magnetic anisotropy in particular is very sensitive
to the interaction strength. We are presently preparing for submission a manuscript summarizing these results.
(iii) In addition to the above, we have investigated magnetic order in iron-based superconductors with a graduate student, Zhentao Wang, resulting
in a publication. The PI has also collaborated on this topic with Rice's Prof. P. Dai. resulting in a joint publication in Science magazine. Additionally, made
possible by the Welch Foundation support. the PI collaborated with Prof. D. Natelson on magnetism in hydrogenated VO 2 and with Prof. E. Morosan on the
discovery of a new itinerant (antiferro)magnet TiAu, with both findings published in high-profile journals.
KYRIACOS C. NICOLAOU, C-1819, Rice University. SNYTHESIS OF BIOLOGICALLY ACTIVE MOLECULES.
a. ∆l2-Prostaglandin J 3 (∆12-PGJ 3 ) and at least 40 analogs have been synthesized. Some of these compounds have been evaluated at the National
Cancer Institute for their antitumor properties while the remaining are currently being tested at NCI and another (academic) laboratory.
b. A number of large maitotoxin fragments have been synthesized.
c. The total synthesis of trioxacarcin DC-45-A2 has been accomplished.
d. Our work on the total synthesis of viridicatumtoxin B including biological investigations has been completed.
e. Synthesis of myceliothermophins C, D and E has been completed.
f. Synthesis and biological evaluation of dimeric furanoid antitumor agents has been completed.
g. Synthesis and structural revision of antibiotic CJ-16, 264 has been completed.
h. The total synthesis of the antitumor agent shishijimicin A has been completed.
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QIAN NIU, F-1255, The University of Texas at Austin. BAND ENGINEERING FOR TOPOLOGICAL PROPERTIES IN GRAPHENE LIKE
SYSTEMS.
Bilayer graphene is susceptible to a family of unusual broken symmetry states with spin and valley dependent layer polarization. We did a
microscopic study of the domain walls in these systems, and showed that the metal-insulator transition temperature in bilayer graphene is reduced from meanfield estimates by thermal excitation of domain walls. Transition-metal dichalcogenides naturally break inversion symmetry, showing valley contrasting
optical, transport, and magnetic properties. We investigated how these properties are reflected in Landau level structures and how they may manifest in
magneto-optical measurements. We have also branched out studying spin pumping and transfer torques in antiferromagnets and anomalous Hall and Nernst
effects in magnetized metals with strong spin-orbit coupling.
PETER J.A. NORDLANDER, C-1222, Rice University. THEORETICAL INVESTIGATIONS OF CHEMICAL PROPERTIES OF
NANOSYSTEMS.
We have continued our development of aluminum as a low-cost and abundant plasmonic material and demonstrated its potential for technological
applications by developing a CMOS compatible photodetector as well as vivid full-color plasmonic pixels with chromaticities exceeding the RGB standard.
We have also developed a robust bottom-up chemical approach for mass production of aluminum nanocrystals. We have made significant further progress in
our understanding of how plasmon-induced hot carrier generation can be exploited in light harvesting and photocatalytic applications. In particular we have
developed a microscopic quantum mechanical model for hot carrier generation and demonstrated that hot electrons generated in a plasmonic nanoparticle can
be injected into an adjacent MoS 2 monolayer and induce a structural phase transition. We have developed new types of plasmonic antennas with strong optical
resonances in the mid infrared that can be exploited in surface enhanced infrared spectroscopy applications. We can also report major progress in the area of
quantum plasmonics with the development of a theoretical approach for modeling plasmon resonances in doped semiconductor nanocrystals and a
demonstration of strong quantum mechanical effects in narrow plasmonic gap structures. We have developed an accurate and efficient theoretical approach for
the modeling of electron energy loss spectroscopy of plasmon modes in arbitrarily shaped nanostructures and applied this approach for plasmon imaging of
strongly coupled nanoparticle dimers. We also report significant progress in our understanding of nanoparticle enhanced solar steam generation where we have
shown that the effect is caused by light trapping as a result of multiple light scattering. Finally we report that the vibrational modes of nanoparticles on
substrates can be strongly influenced by their adhesion layer.
MICHAEL V. NORGARD, I-1852, The University of Texas Soutwestern Medical Center. STRUCTURE AND FUNCTION OF A NOVEL
BACTERIAL REGULATOR.
Functionally active recombinant derivatives of BosR are required as a prelude to solving its three-dimensional structure. To this end, we have
created a series of BosR expression constructs. bosR encoded within the Borrelia burgdorferi B31 genome was cloned into the pET-SUMO vector and was
hyper-expressed in E. coli. After induction with 1 mM IPTG, the His6-SUMO-BosR fusion protein was purified on Ni-NTA agarose under native conditions.
The His6-SUMO tag was then removed with SUMO protease and recombinant BosR (rBosR) was further purified by an Äkta fast performance liquid
chromatography (FPLC) system. We also cloned bosR into the plasmids pASK-IBA7PIus and pQE30, respectively, to express rBosR fused with a Strep tag or
a His tag. Bioinformatics analyses suggested that the first six residues at the N-terminal and the last 15 residues at the C-terminal ends of BosR do not form
secondary structure. Rather, these residues may interfere with protein structural determinations via NMR- and/or crystallography-based approaches. Therefore,
we have also created constructs to express truncated rBosR with the N-terminal six residues and/or the C-terminal 15 residues removed. We now have nine
different expression constructs encoding various versions of rBosR including: rBosR without a fusion partner, rBosR-Strep, His6-rBosR, and six truncated
versions of rBosR (rBosR with the N-terminal six residues removed, rBosR with the C-terminal 15 residues removed, and rBosR with the N-terminal six
residues and the C-terminal 15 residues removed) fused with Strep or His6 tags. Via affinity chromatography and FPLC, we have obtained soluble proteins
with ≥ 95% homogeneity for all of these nine versions of rBosR. In vitro electrophoretic mobility gel-shift (DNA-binding) assays (using B. burgdorferi rpoS
promoter DNA as the target) have confirmed that all of the recombinant versions of rBosR, including full-length and truncated variants, remain functional.
These developments have set the stage for further currently ongoing structural and functional determinations.
SIMON W. NORTH, A-1405, Texas A&M University. FUNDAMENTAL IMAGING STUDIES OF CHEMICAL REACTIVITY.
We have since made significant progress in demonstrating that product vector correlations can be observed in roaming systems, and therefore,
provide a window into the stereodynamics of important bimolecular reactions. We are currently engaged in studying the photodissociation of benchmark
systems CH 2 O, CH 3 CHO, and CH 2 CO using a newly acquired and modified ion imaging instrument. We have extended our method to extract speeddependent vector correlations from sliced ion images to include multiphoton detection. This should enable a broader application of the technique, specifically
to a wider range of chemical systems which will ultimately provide a stringent test for modern theoretical chemistry and increase of understanding of chemical
reactivity. Our results on OCS and O 3 photodissociation have validated our method and have provided new insights into the dynamics in these systems.
Manuscripts on both systems are currently in preparation. In the case of O 3 photodissociation we have identified the mechanism responsible for the interesting
odd rotational state suppression in the O 2 products first observed by Valentini and co-workers.
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JOHN S. OLSON, C-0612, Rice University. CHEMICAL MECHANISMS OF LIGAND BINDING TO HEME PROTEINS.
Our initial aims for understanding how hemoglobins and related heme proteins regulate ligand affinity, discrimination between O 2 , CO, and NO,
and rates of ligand uptake and release have been achieved. Our current efforts are focused on the stereochemical mechanisms involved in oxidative degradation
and unfolding of these heme proteins and the reverse processes involved in holoprotein biosynthesis. Detailed experimental methods have been developed to
measure the decay of HbO 2 and the simultaneous appearance of metHb, hemichrome intermediates, and globin precipitates. The results are being used to
evaluate proposed mechanisms for autooxidation and differences between the α and β subunits of human hemoglobin. We have completed an examination of
the structural factors governing the biosynthesis of holoMb using an in vitro transcription and wheat germ extract-based translation assay, which allows greater
control of all the variables involved in the expression of heme protein genes. A strong linear correlation was observed between cell-free expression levels of
holo-metMb variants and their corresponding apoglobin stabilities, i.e. log (K UN ) where K UN is the equilibrium constant for the transition from the completely
unfolded (U) state to the native (N) folded state, which was measured independently by GuHCI-induced unfolding titrations using purified apoproteins.
Unexpectedly, there was no dependence of expression on heme affinity. Our theoretical analyses show that the rate of aggregation of unfolded
apoglobin is very large, and as a result, the key factor for expressing large amounts of holoMb is an ultra high fraction of folded, native apoglobin that is
capable of rapidly binding hemin.
MOHAMMAD A. OMARY, B-1542, University of North Texas. GROUND- AND EXCITED-STATE BONDING ASSORTMENTS IN
LUMINESCENT MOLECULES AND CORRESPONDING EXCITONS.
a) Ambipolar diimine-dithiolato Pt(II) complexes have been found to exhibit significant photoconductivity (1.6 mA/cm2) across the entire visible
region of the solar spectrum in a Schottky diode device structure. The Pt(II)
complex acts as donor when combined with strong nitrofluorenone acceptors.
Supramolecular charge transfer stacks form and exhibit various donor-acceptor
stacking patterns. The crystalline solids are "black absorbers" that exhibit
continuous absorptions spanning the entire visible region and significant
ultraviolet and near-infrared wavelengths, the latter including long wavelengths
the donor or acceptor molecules alone do not absorb. Absorption-spectra reveal
the persistence of donor-acceptor interactions in solution, as characterized by lowenergy donor/acceptor charge transfer (DACT) bands. Crystal structures show
closely-packed stacks within distances that underscore intermolecular DACT. 1H NMR provides further evidence of DACT, as manifested by up-field shifts of
aromatic protons in the binary adducts vs. their free components, whereas 2D NOESY spectra suggest coupling between dithiolate donor protons with
nitrofluorenone acceptor protons, in correlation with the solid-state stacking. The NMR spectra also show significant peak broadening, indicating some
paramagnetism verified by magnetic susceptibility data. Solid-state absorption spectra reveal further red shifts and increased relative intensities of DACT
bands for the solid adducts vs solution, suggesting cooperativity of the DACT phenomenon in the solid state, as further substantiated by v C-O and v N-O IR bands
and solid-state tight-binding computational analysis.
b) A fluorous/organic biphase double-octopus supramolecular assembly, 1 PtOEP (2), with two nanoscopic
cavities was constructed by coupling of fluorous octopus Ag 3 ( µ1,2-3,5-(n-C 3 F 7 ) 2 Tz) 3 (1) with metalloporphyrin
PtOEP via strong quadrupole-quadrupole interactions. The unique configuration of 2 lights-up the PtOEP
phosphorescence under ambient air and temperature.
JOSÉ ONUCHIC, C-1792, Rice University. EXPANDING THE PROTEIN FOLDING LANDSCAPE TOWARD BIOMOLECULAR
MACHINES.
A structure-based model (SBM) of myosin motors was built in the same spirit of our early studies for the different motors of the kinesin family.
From this work we learned that motor proteins of widely different super-families follow the same general working principles. Strain-mediated coordination is
essential for precessivity and the variation of peripheral structural elements dictates directionality. In the case of myosin motors, we find that a structural
adaptation in the post-powerstroke state signals faster ADP release. Additionally a forward strain on the trailing head promotes ADP release at an enhanced
rate. This coordination between the two heads is essential for processivity just like in the kinesin family. In addition to the myosin work, we have also used our
SBM to understand how influenza hemagglutinin, a homotrimeric glycoprotein crucial for membrane fusion, undergoes a large-scale structural rearrangement
during viral invasion. The model combines information from the pre- and post-fusion crystallographic structures of HA 2 . We demonstrate the roles that
cracking and disorder play in functional molecular motions, in contrast to the downhill mechanical interpretations of the "springloaded" model proposed for the
HA 2 conformational transition.
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KIM ORTH, I-1561, The University of Texas Southwestern Medical Center. ELUCIDATE THE BIOCHEMICAL MECHANISM USED BY
Vibrio VopQ TO INDUCE AUTOPHAGY.
We have continued our studies on the biochemical activity of VopQ over the last year. We previously demonstrated Vibrio parahaemolyticus uses
the Type III effector. VopQ, to alter autophagic flux by manipulating the partitioning of small molecules and ions in the lysosome. We next demonstrated that
the accumulation of autophagic vesicles is due the fact that VopQ is a potent inhibitor of vesicular membrane fusion based on an in vitro membrane fusion
model. VopQ inhibits the final step of membrane fusion by inhibiting trans-SNARE complex formation. Future studies involve structural analysis of VopQ and
we have initiated a collaboration with a Cryo-EM group to elucidate the 3D structure of the VopQ pore. Using yeast genetics, we plan to further characterize
VopQ by identifying mutants of VopQ that either inhibit fusion or prevent dc-acidification of vacuoles. We have also established a protocol to identify
chemical inhibitors of VopQ.
OLEG V. OZEROV, A-1717, Texas A&M University. HIGHLY UNSATURATED CATIONIC GROUP 10 TRANSITION METAL PINCER
COMPLEXES.
Our approach to generation of highly reactive transition metal cations relies on using cationic main group reagents to abstract halides or
pseudohalides from the coordination sphere of a neutral transition metal precursor. The cations involved need to be partnered with robust weakly coordinating
anions to ensure reactivity and properties of an unsaturated cation. Our research thus covers exploration of weakly coordinating anions, cationic main group
reagents, and transition metal complexes and supporting ligands.
During last year, we completed work on a broad investigation of a series of amido-based pincer ligands, establishing both their redox properties and
donor abilities. Based in part on this work, we identified carbazole-based NNN pincer ligands as promising for supporting highly reactive platinum cations
because of its lower basicity and resistance to oxidation. Our initial attempts at generation of NNN-supported Pt cations resulted in a discovery of an unusual
cyclometallation reaction. On the other hand, we explored Pt complexes of a very strongly donating silyl-based PSiP pincer ligand which does allow
generation of unsaturated Pt cationic complexes, but the high donor ability of silyl renders these cationic complexes less reactive.
In addition, partial support from the Welch Foundation grant has helped advance a few related projects over the last year. This especially pertains to
the chemistry of pincer-supported Rh and Ir fragments that are isoelectronic to our target cationic complexes of group 10 metals. We discovered that certain
pincer-supported Rh complexes can function as competitive C-S coupling catalysts, while with Ir we have been pursuing a genuinely novel reaction of
dehydrogenative borylation of terminal alkynes.
KEITH H. PANNELL, AH-0546, The University of Texas at El Paso. SILOXYMETHYLAMINES: MASKED AMINATION REAGENTS
FOR NEW METAL LIGANDS.
Using (triethylsiloxymethyl)dimethylamine, Et 3 SiO-CH 2 NMe 2 , 1, prepared from the metal-catalyzed reaction between Et 3 SiH and DMF,
HC(O)NMe 2 , we have now demonstrated that 1 reacts with a range of main group element R n E-H compounds, E = O, S, N and P, to form
(dimethylamino)methyl products, R n ECH 2 NMe 2 . For the previously unreported diaminomethane products R 2 NCH 2 NMe 2 , R 2 = Et 2 , PhMe, we have observed
for the first time their capacity to disproportionate to form a 1:2:1 equilibrium mixture of R 2 NCH 2 NR 2 : R 2 NCH 2 NMe 2 : Me 2 NCH 2 NMe 2 . Each of these
diamines can be isolated, and completely characterized by spectroscopy and single crystal X-ray analysis, as their Mo(CO) 4 (diamine) complexes formed via
reaction with norbornadieneMo(CO) 4 . The reaction of 1 with PhNH 2 results in the formation of the new triamine (Me 2 NCH 2 ) 2 NPh, which can also be
isolated as its Mo(CO) 4 complex, coordinating in a bidentate manner via the terminal NMe 2 group. Each of the new diamine and triamine Mo complexes act
as efficient catalysts for the silane reduction of amides to amines, proceeding via the formation of the siloxymethylamine title products.
CHANDRASHEKHAR PASARE, I-1820, The University of Texas Southwestern Medical Center. BIOCHEMICAL ROLE OF IRAK-1
REGULATED CASPASE-1 ACIVATION AND CLEAVAGE.
We have made very good progress in the past year in understanding the biochemical role of IRAK-1 in regulating rapid NLRP3 inflammasome
activation. We have now discovered that IRAK-1 and its kinase activity are important for rapid inflammasome activation but not for priming induced
inflammasome activation. More importantly, we find that absence of IRAK-1 and IRAK-2 completely abrogates priming induced inflammasome activation
suggesting that lack of IRAK-1 is compensated by IRAK-2 and we are in the process of understanding the exact biochemical role of IRAK-2 in priming
induced inflammasome activation. Further work has also led to the discovery that IRAK-1 regulates rapid NLRP3 inflammasome activation by recruiting
TRAF-6, an E3 ligase. These new data suggest that IRAK-1 activates TRAF-6 which potentially ubiquitinates either NLRP3 or ASC, and we are in the process
of testing this hypothesis. As previously reported, we have successfully generated truncated mutants of IRAK-1 that lack either the death domain or the Cterminal domains. Early experiments have suggested that reconstitution of IRAK-1 deficient macrophages with full length IRAK-1 but not the C-terminal
lacking IRAK-1 rescues the ability of macrophages to induce rapid inflammasome activation. These experiments need to be confirmed and can lead to the
potential possibility that the C-terminal domain of IRAK-1 is interacting directly or indirectly with either NLRP3 or ASC. Furthermore, we have initiated a
collaboration with Dr. Ian Fraser and Dr. Aleksandra Nita- Lazar at Laboratory of Systems Biology, NIAID, NIH to systematically identify the substrates
phosphorylated by IRAK-1. This collaboration will result in identification of new targets of IRAK-1 and further work will focus on understanding the
biochemical mechanisms by which IRAK-1 and its target regulate caspase-1 cleavage. The collaborative work has led to some interesting findings on the role
of human IRAK-1 in TLR activation and a manuscript with these findings is currently under consideration at the journal Science Signaling.
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MATTEO PASQUALI, C-1668, Rice University. PHYSICAL CHEMISTRY OF GRAPHENE FLUIDS.
We are continuing our research on the fundamental behavior of solutions and colloidal dispersions of nanoparticles of tubular or plate-like shape
and on their self-assembly into macroscopic functional materials.
We published a comprehensive study on how to use cryo-electron microscopy to characterize both dilute and concentrated phases of carbon
nanotubes and graphene in acids, their only natural solvents (collaboration with Talmon). We showed that dilute phases are best characterized by cryo-TEM,
whereas cryo-SEM is best suited to elucidate the structure of liquid crystalline phases.
We studied the effect of molecular architecture (stiffness and length, and aspect ratio) on the shape of self-assembled liquid crystalline droplets
(tactoids) of carbon nanotube in acids in equilibrium with a dilute phase. We found that droplet shape is controlled by the balance of interfacial tension
between the liquid crystalline and dilute phases and the elasticity of the liquid crystalline phase (due to the molecular architecture and alignment). We found
that elasticity dominates in smaller tactoids, which are elongated, whereas interfacial tension dominates in larger tactoids, which form more spherical shapes.
We are presently studying the effect of an anchoring solid surface for the tactoids.
We are completing a study of the relationship of molecular architecture (shape, stiffness, aspect ratio), phase transition boundaries, and viscosity in
solutions of carbon nanotubes in acids. We find that classical scaling is obeyed when the nanotubes are highly crystalline. Based on these findings, we are
finalizing the development of a new method for measuring the length and aspect ratio of the carbon nanotubes.
In collaboration with other groups, we have found that our carbon nanotube and graphene solutions can be formed into controlled architecture with
excellent performance as neural electrodes, heart cell scaffolds, and supercapacitors.
We are extending our work to solutions of Boron Nitride (BN) Nanotubes and hexagonal Boron Nitride; we are presently developing a purification
step to separate the BN nanotubes from the hexagonal BN phase.
MARGARET A. PHILLIPS, I-1257, The University of Texas Southwestern Medical Center. PURINE SALVAGE PATHWAYS AS
POTENTIAL DRUG TARGETS IN Trypanosoma brucei.
Human African trypanosomiasis (HAT) is a fatal vector borne disease of sub-Saharan Africa putting 70 million people at risk. Purine and
pyrimidine biosynthetic enzymes are known drug targets, making them attractive targets to exploit for the development of new inhibitors against HAT. Salvage
pathways that are used by Trypanosoma brucei for the formation of purine nucleotides are redundant so it was originally presumed that none of the enzymes in
the pathway would be essential. Contrary to expectations we have demonstrated that GMP synthase (GMPS) is essential to sustain an infection in a mouse
model. GMPS null cells are auxotrophic for guanine and host blood does not contain sufficient guanine to rescue the loss of GMPS. These studies validated
GMPS as an essential enzyme for T. brucei growth and infectivity. We generated recombinant GMPS and developed an enzyme assay that is compatible with
high throughput screening approaches, thus achieving our goals of validating a new target for a drug discovery project in T. brucei and of setting up the tools
necessary to move the project from target validation to lead discovery. We are currently focused on characterizing inosine mono-phosphate dehydrogenase
(IMPDH) and adenylosuccinate lyase (ADSL) to assess their potential as a drug targets for HAT.
LIONEL W. POIRIER, D-1523, Texas Tech University. NEW METHODOLOGIES FOR ACCURATE QUANTUM CALCULATIONS OF
THE DYNAMICS OF ATOMIC NUCLEI.
The proposal for this grant outlined the following three areas for the 2013-2016 grant cycle: 1) symmetrized Gaussian (SG) basis set methods; 2)
quantum trajectory methods (QTMs); 3) molecular applications. Although substantial strides continue in all three areas, this past year has been remarkable for
the attention that the Welch-sponsored research has received in the popular press. 1) and 3) were mentioned in a recent Austin American Statesman article
(7/25/15). However, it was 2) that led to well over 100 press articles (Nature News, Yahoo News, The Huffington Post, Science Daily, New Scientist, Phys.Org
News, Cosmos, KPFT Houston public radio, etc.), as well as invitations to serve as a featured Huff Post blogger, and also speaker at a videographed event at
UC Berkeley (for which there will also be a companion book). Regarding 1) and 3), last year's 120 acetonitrile project has now been published in CPL as a
(new) Editor's Choice article; however, we have also now completed our calculation of 100,000 quantum states of benzene (30D), which will soon be
submitted for publication. A practical user's guide was also published last year, in Applied Mathematics. Comprehensive rovibrational calculations were also
performed for SO 2 , with forays now being made into the HOCO system. Over the last twelve months, Welch support has led to three new published articles
and three new articles submitted or accepted. The Welch research projects have also led to twelve invited oral presentations within the same twelve month
period, seven of which were international, one of which was a plenary talk (Aston University Workshop on Bohmian Mechanics and Hydrodynamics,
Birmingham, UK), and one of which was a named memorial lecture (Eötvös Loránd University, Budapest, Hungary).
PATRICK RYAN POTTS, I-1821, The University of Texas Southwestern Medical Center. THERAPEUTIC TARGETING OF MELANOMA
ANTIGEN (MAGE) GENES.
We have made the seminal discovery that MAGE-A3/6-TRIM28 ubiquitin ligase drives transformation and tumor growth of otherwise normal cells
through ubiquitination and subsequent proteasomal degradation of the AMPK tumor suppressor. These findings validated MAGE-A3/6-TRIM28 as a
therapeutic target and were recently published in Cell. We have worked to develop an in vitro high throughput alpha-screen assay to identify compounds that
could inhibit binding of MAGE-A3/6 with TRIM28. However, we have recently encountered technical problems with this screen.
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As we try to sort these problems out, we have turned to screening for inhibitors of another oncogenic MAGE protein, MAGE-B2, that is even more
potent that MAGE-A3/6. We have recently found and submitted for publication that the MAGE-B2 protein functions to drive tumorigenesis through regulating
the stability of a select group of mRNAs sharing a common sequence in their 3'UTRs called AU-rich elements. Biochemical studies revealed that MAGE-B2
binds to two specific RNA binding proteins, AUF1 and HuR, and that this binding promotes their association with a new distinct set of mRNAs. Thus, MAGEB2 can alter the spectrum of rnRNAs bound to and whose stability is regulated by AUF1 or HuR. Given this novel mechanism of action for MAGE-B2 and
oncogenes in general, we are currently performing a cell based 200,000 compound screen to identify compounds that selectively target and decrease viability
of cells expressing MAGE-B2, but not control cells. Our initial pilot screen results look promising and thus we are currently performing the larger screen. In
the end, we hope to identify compounds that will selectively target MAGE-B2-expressing cancer cells, but not normal somatic cells that are typically MAGEB2-negative.
B. V. VENKATARAM PRASAD, Q-1279, Baylor College of Medicine. X-RAY CRYSTALLOGRAPHIC STUDIES ON VIRUSES AND
VIRAL PROTEINS.
During 2014-2015, we have made exciting progress toward the proposed aims. Our structural studies are related to three medically important
viruses: Rotaviruses, major pathogens of infantile gastroenteritis; Noroviruses, which cause epidemic diarrhea in humans; and influenza viruses, which cause
seasonal and pandemic flu. In regard to rotaviruses, (1) we determined the glycan specificity of neonate-specific rotavirus strain (Yu et al., 2014, Ashline et al.,
2014) and provided the structural basis for the unique glycan specificity exhibited by the this strain and its zoonotic partner with strong implications to host
specificity, age restricted tropism and zoonosis (Hu et al, 2015, under review) (2) we successfully crystallized and determined the structure of the viral
phosphodiesterase (PDE) domain of rotavirus VP3 that antagonizes cellular antiviral oligoadenylate synthetase (OAS)/RNase L pathway, this is the first
structure of a viral PDE (Ogden et al., 2015); (3) we completed our studies on protein-protein interactions that regulate viroplasm formation (Viskovska et al,
2014) and our structural studies on NSP4 coiled-coil domain to provide a structural basis for unique structural transformation from tetramer to pentamer
regulated by calcium and pH (Sastri et al., 2015). In regard to noroviruses, (1) we successfully determined the first structure of the norovirus P domain in
complex with neutralizing antibody (Shanker et al., in preparation). In regard to influenza virus, we have carried out biophysical and biochemical
characterization of NS1 protein with its cellular partners, CPSF 30 and PI34 kinase and crystallographic studies are in progress. We also provided our
crystallographic expertise in a collaborative study with Dr. Palzkill on β-lactamase variants.
HAN PU, C-1669, Rice University. EXOTIC MOLECULES FROM SPIN-ORBIT COUPLED ULTRACOLD ATOMS.
Over the past year, we have focused our research on the properties of spin-orbit coupled ultracold atoms. Here spin-orbit coupling refers to a
coupling between the internal states of the atom and its center-of-mass motion, induced by the action of properly arranged laser fields. In the presence of
attractive interaction between atoms, two of these atoms can pair together. Depending on the strength of the attractive interaction, these pairs can be either
long-ranged, or tightly confined to form a diatomic molecule. Spin-orbit coupling can have dramatic effects on these pairs. We have theoretically investigated
the signatures of spin-orbit coupling on such systems, in both static and dynamic situations, as well as their connection with the topology of quantum matter.
In addition to spin-orbit coupling in cold atoms, we have started a new line of research: ultracold atoms and molecules in one-dimension (1D). This
is mainly motivated by the fact that 1D systems exhibit novel quantum properties. In a paper that recently published, we have constructed an effective theory
that can describe a system of strongly interacting ultracold atoms confined in an arbitrary 1D trapping potential.
FLORANTE A. QUIOCHO, Q-0581, Baylor College of Medicine. STRUCTURE-FUNCTION RELATIONSHIPS IN PROTEINS.
Human enoyl-ACP-reductase (hER) domain of fatty acid synthase (FAS) is believed to be the site of binding of tricloson (TCL) (5-chloro-2-(2,4dichlorophenoxy)phenol; C 12 H 7 C 13 O 2 ). FAS is a large (0.5 million kDa) homodimeric, multidomain lipogenic enzyme that synthesizes long chain saturated
fatty acids used to make membranes, lipid signaling molecules and membrane protein anchors. Human FAS is associated with a variety of diseases and adverse
health conditions, including obesity, diabetes, inflammation, and cancer. Inhibition of hER, one of FAS catalytic domains, by drugs like TCL, a widely used
antibacterial agent in many consumer products (soap, toothpaste, mouthwash, etc.), can increase cytotoxicity and decrease drug resistance in cancer cells. We
have determined the structures of homodimeric hER in the presence and absence of TCL. TCL was not bound in the active site as predicted, but rather at the
homodimer interface. As shown in the figure below, TCL is bound solely by hydrophobic interactions. Moreover, TCL binding induces a dimer orientation
change that causes downstream structural rearrangement in critical active site residues. Both findings could account for the effects of TCL and lead to new
approaches to drug discovery.
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ARUN RADHAKRISHNAN, I-1793, The University of Texas Southwestern Medical Center. FLUORESCENT SENSORS FOR MEASURING
CHOLESTEROL IN LIVE CELLS.
Previously, we have used labeled versions of PFO, a bacterial protein that binds to cholesterol in cell membranes with the same specificity and
sensitivity as eukaryotic cholesterol sensors, as tools to probe cholesterol in the plasma membrane of human cells (published in PNAS and eLife). In the current
grant year, we discovered the molecular mechanism behind the switch-like sensitivity (sigmoidal response) of these sensors for membrane cholesterol. The
sigmoidal responses of the sensors involved in these processes could arise from several mechanisms, including positive cooperativity (protein effects) and
limited cholesterol accessibility (membrane effects). We found that these sigmoidal responses arise primarily from membrane effects due to sharp changes in
the chemical activity of cholesterol. Truncated versions of these bacterial sensors fail to form oligomers but still show sigmoidal binding to cholesterolcontaining membranes. The non-linear response emerges because interactions between bilayer lipids control cholesterol accessibility to sensor proteins in a
threshold-like fashion. Around these thresholds, the affinity of toxins for membrane cholesterol varies by >100-fold, generating highly cooperative lipiddependent responses independently of protein-protein interactions. Such lipid-driven cooperativity may control the sensitivity of many cholesterol-dependent
processes. This work was published in the Biophysical Journal. In the coming year, we will use these truncated chemical activity reporters to study
intracellular cholesterol transport in cell culture models and in mice models.
MARK G. RAIZEN, F-1258, The University of Texas at Austin. MOLECULAR MICROSCOPY IN SPACE AND IN TIME.
In the past year we completed a series of measurements of short-time Brownian motion in molecular fluids. We conducted a precise test of the
energy equipartition theorem for a Brownian particle in liquid, and found excellent agreement with the added-mass model. We have extended our previous
measurements of short-time Brownian motion to complex molecular fluids. These results, soon to be submitted for publication, will provide a much deeper
understanding of microrheology of complex molecular fluids on fast timescales. In parallel work, we continued our development of a neutral atom microscope
that has nanoscale resolution, is surface-specific and chemically-sensitive. We are now optimizing a pulsed hexapole magnetic lens to focus metastable neon
atoms to the nanoscale. A surplus hemispherical electron analyzer was provided by a colleague, requiring a lot of work to bring it back to operation, but it is
now functioning and is being tested with known surfaces to verify the spectral resolution. We are combining both capabilities in the same system to
demonstrate this new microscope, which will use atoms to "see" atoms and molecules on surfaces.
RAMA RANGANATHAN, I-1366, The University of Texas Southwestern Medical Center. STRUCTURAL PRINCIPLES OF PROTEIN
ROBUSTNESS AND EVOLVABILITY.
In prior work supported by the Welch Foundation, we discovered a general architecture for proteins in which the constraints that provide for folding
and biochemical activities are localized in small networks of amino acids (called "sectors") built around and extending from protein active sites. The sparsity
and location of sectors suggest a simple idea for how proteins can be both tolerant to mutation ("robustness") and able to make rapid functional changes
("evolvability") in response to fluctuating environments. Basically, the idea is that robustness comes from the mutability of regions outside the sector and that
evolvability comes from mutations within the sector that can cooperatively cause large changes in protein function. We tested this sector hypothesis in context
of three specific aims proposed, all of which are now complete. In Aim one, we developed very high-throughput next-generation sequencing based approaches
for comprehensive mutagenesis and globally studied the pattern of amino acid importance to protein function in both PDZ protein interaction modules and the
TEM-1 b-lactamase enzyme (conferring antibiotic resistance in bacteria). The data confirm our predictions and were published in two papers (McLaughlin et
al., Nature 491:138 and Stiffler et al., Cell 160: 882). In aims two and three, we set out to look directly at the path of adaptation to new function using the PDZ
domain as a model system using our newly developed tools for global mutagenesis, x-ray crystallography, and statistical analysis of protein sequences. The
data reveal a new structural principle for adaptation in which mutations within the sector specifically permit the acquisition of new functions while retaining
the existing function. This class of mutations (so-called "conditionally neutral") is thought to be critical for the evolvability of proteins, but there was no
structural principle for their location and mechanism. This work completes the proposed specific aims, and is now under review for publication. In addition, we
have written a comprehensive methods paper describing the elucidation of sectors in proteins (Rivoire et al, in review), and an associated software toolbox
(pySCA) that should enable broad further testing of the concept of protein sectors.
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HAI RAO, AQ-1747, The University of Texas Health Science Center at San Antonio. THE LAST LEG OF p53’S JOURNEY TO DEATH
CHAMBER.
Recently, we identified XPC as a key player in p53 turnover. XPC was previously known as a key DNA repair factor. Our recent data revealed that
XPC works with the Ub ligase Mdm2 to promote the degradation of p53 by the proteasome. Specifically, after MDM2 E3 ligase recognizes p53 and covalently
attaches ubiquitin molecules, a protein complex composed of Rad23 and XPC is found to be required for getting p53 to the proteasome. As XPC plays dual
roles in DNA repair and proteolysis, we have investigated whether XPC couples DNA repair with checkpoint recovery via p53 degradation. We examined
specific binding defects associated with XPC mutations and found that XPC mutations alter p53-induced cellular events. In addition, we have begun to define
the mechanism underlying XPC-mediated p53 turnover. We dissected the interaction between XPC and human MDM2 through domain mapping and found
that mutations defective in the XPC-MDM2 binding affect p53 degradation.
The components of the ubiquitin/proteasome system are attractive drug targets, as illustrated with the efficacy of proteasome inhibitors in blood
cancer treatment albeit with some side effects. Since XPC regulates a subset of proteolysis and exhibits more substrate selectivity than the proteasome, XPC is
likely a better drug target with less adverse side effects. Identification of XPC as a novel p53 regulator presents a means to manipulate p53 level and function.
Our study would not only elucidate the mechanism of XPC-facilitated p53 turnover, but also aid the search for novel strategies to boost p53 activity in cancer
therapy.
FRANK M. RAUSHEL, A-0840, Texas A&M University. ENZYME REACTION MECHANISMS.
TrpH or YciV (locus tag: b1266) from Escherichia coli is annotated as a protein of unknown function that belongs to the polymerase and histidinol
phosphatase (PHP) family of proteins. Enzymes from the PHP family have been shown to hydrolyze organophosphoesters using divalent metal ion cofactors at
the active site. We discovered that TrpH is capable of hydrolyzing the 3'-phosphate from 3',5'-bisphosphonucleotides. The enzyme will also sequentially
hydrolyze 5'-phosphomononucleotides from 5'-phosphorylated RNA and DNA oligonucleotides, with no specificity towards the identity of the nucleotide base.
The enzyme will not hydrolyze RNA or DNA oligonucleotides that are unphosphorylated at the 5'-end of the substrate but it makes no difference whether or
not the 3'-end of the oligonucleotide is phosphorylated. These results are consistent with the sequential hydrolysis of 5'-phosphorylated mononucleotides from
oligonucleotides in the 5' →3' direction. The catalytic efficiencies for hydrolysis of 3',5'-pAp, p(Ap)A, p(AP) 4 A, and p(dAp) 4 dA were determined to be 1.8 ×
105 M-1 s-1, 9.0 × 104 M-1s-1, 4.6 × 104 M-1s-1 and 2.9 × 103 M-1 s-1 respectively. TrpH was found to be more efficient at hydrolyzing RNA oligonucleotides than
DNA oligonucleotides. This enzyme can also hydrolyze annealed DNA duplexes, albeit at approximately 10-fold lower catalytic efficiency than the
corresponding single-stranded oligonucleotides. TrpH is the first enzyme from E. coli that has been found to possess 5'→3' exoribonuclease activity.
JOSEPH M. READY, I-1612, The University of Texas Southwestern Medical Center. CATALYTIC SYNTHESIS AND APPLICATION OF
SUBSTITUTED YNOL ETHERS..
We discovered a method to access aryl ketenes through the coupling of tert-butoxy acetylene with aryl halides. This Pd-catalyzed reaction involves
an aryl-ynol ether intermediate, which upon heating rearranges to the ketene. We have now found that tert-butoxy ynol ethers rearrange to ketenes, but
adamantyl-ynol ethers do not. Thus, upon heating a mixture of the two ynol ethers, the ketene derived from the tert-butoxy ynol will react with the adamantyl
ynol ether to form a cyclobutenone product containing two different substituents – i.e. a heterodimerization. Furthermore, these cyclobutenones will rearrange
with further heating through an electrocyclic ring opening (4-pi)/electrocyclic ring closure (6-pi) to form naphthols and carbazoles. In detail, we have 1)
Invented a Ni-catalyzed coupling of various ynol ethers with aryl halides. Compared to our previous method, this approach avoids isolation of reactive
intermediates; 2) Discovered a method for hetero-[2+2] cycloadditions; and 3) Used the new cycloaddition towards the synthesis of a class of natural products
called the dictyodendrins. When we use an iodo indole substrate for the Ni-catalyzed coupling/cycloaddition sequence, we form amino-carbazoles, which are
the core structure of these natural products.
In a second aspect of the chemistry of ynol ethers, we have developed [3+2] dipolar cycloadditions of ynols with azomethine ylides (Nˉ–N=C+).
This reaction forms a new C-C bond, a new C-N bond, a new ring, and two new stereocenters. Moreover, the products, pyrazolidinones, display rigidity and
polarity reminiscent of pharmaceuticals, and indeed several current drugs include this scaffold. We have discovered that lithium ynolates will react with
azomethine ylides in high yield to form pyrazolidinones with diastereoselectivities around 10:1. Moreover, when an optically active azomethine ylide is used
as the dipole, the cycloaddition proceeds with high stereocontrol. Removal of the chiral auxiliary generates the products in high enantiomeric purity. The
reaction tolerates a wide range of aryl and alkyl substituents including electron withdrawing and releasing groups, heterocycles, protected alcohols and basic
amines. X-ray crystallography has allowed us to assign the absolute and relative stereochemistry of the products.
LINDA E. REICHL, F-1051, The University of Texas at Austin. RELAXATION PROCESSESS IN SMALL MOLECULES AND QUANTUM
COHERENT SYSTEMS.
We have computed the classical vibrational dynamics of the HOCl molecule for energies above the dissociation energy of the molecule. This
dynamics determines the pathways for dissociation and recombination of the constituents of the molecule, but is not well understood because of the large
number of degrees of freedom. Above dissociation, we find the classical dynamics is dominated by an Invariant Manifold that can stabilize two large stable
periodic orbits at energies significantly above the dissociation energy. These periodic orbits emerge from a saddle-center bifurcation and are able to support
significant quasibound states of the molecule.
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When matter, electromagnetic, or acoustic waves propagate through a spatially periodic medium, the allowed propagation energies form bands. For
energies in band gaps, no wave propagation is possible. Our study of matter wave propagation in optical lattices, shows that the band structure is significantly
influenced by the dynamics of the unit cell. As the unit cell dynamics becomes increasingly chaotic, the band structure changes and assumes behavior
qualitatively similar to the "empty" BCC band structure observed in many BCC solids. This is a first indication that chaos in the unit cell of a periodic lattice
can significantly influence the band structure of the lattice.
PENGYU REN, F-1691, The University of Texas at Austin. MULTISCALE MODELING OF RNA 3D STRUCTURE.
We have been developing a coarse-grained physical model for RNA, in which each nucleotide is represented by five pseudo-particles. This coarsegrained (CG) model is unique because 1) it explicitly incorporates electrostatic interactions and responds to ionic environment, 2) three particles are used to
represent the base rings to accurately capture the base stacking and paring, 3) and it can be mapped to all-atom resolution with ease. Previously the parameters
describing the particle interactions were mainly derived from PDB structural statistics. In the past year, we have further improved the CG potential by
matching the experimental melting free energy of a large number of RNA duplexes. Excellent correlation between the CG model and experiment has been
achieved for melting free energy (R2 > 0.7). The improvement has been implemented in the open-source modeling package TINKER so that other researchers
can utilize it. We have also incorporated OpenMP based parallelization into MD simulations of RNA folding and are in process of integrating efficient
conformational sampling algorithms such as the orthogonal space random walk. These improvements will allow the application of the CG model toward highthroughput prediction of RNA folding. Meanwhile, we continue to make progress in studying biomolecular interactions such as protein-protein and proteinligand in general. We now have better understanding of the short-ranged charge penetration and polarization effect by using ab initio quantum mechanical
methods to decompose the interactions between biomolecular fragments such as nucleotide bases. Such understanding will enable us to develop nextgeneration classical potential at both atomic and coarse-grained level for studying biomolecular structures and functions.
MICHAEL G. RICHMOND, B-1093, University of North Texas. SYNTHESIS AND REACTIVITY STUDIES OF POLYNUCLEAR
CLUSTERS.
The reaction of tris(2-thienyl)phosphine (PTh 3 ) with the trimetallic cluster Ru 3 (CO) 12 has been examined under different conditions. The simple
substitution products Ru 3 (CO) 11 (PTh 3 ) (1), Ru 3 (CO) 10 (PTh 3 ) 2 (2), and Ru 3 (CO) 9 (PTh 3 ) 3 (3) are obtained when the initial reagents are stirred at room
temperature in CH 2 Cl 2 . Thermolysis of Ru 3 (CO) 12 and PTh 3 in refluxing toluene affords the cyclometalated clusters HRu 3 (CO) 9 [µ-Th 2 P(C 4 H 2 S)] (4) and
HRu 3 (CO) 8 [µ-Th 2 P(C 4 H 2 S)](PTh 3 ) (5) as the principal products. Cluster 4 is also formed from 1 when refluxed in toluene. Thermolysis of 2 in benzene at 80
°C yields Ru 3 (CO) 7 (µ-PTh 2 ) 2 (µ 3 -η2-C 4 H 2 S) (6) as a result of both P-C and C-H bond activation of a coordinated PTh 3 ligand. Heating 4 with added
Ru 3 (CO) 12 leads to polyhedral expansion and formation of the tetranuclear phosphinidine cluster Ru 4 (CO) 9 (µ-CO) 2 (µ 4 -η2-C 4 H 2 S)(µ 4 -PTh) (7), together with
the pentaruthenium sulfide cluster Ru 5 (CO) 11 (µ-PTh 2 )(µ 4 -η4-C 4 H 3 )(µ 4 -S) (8). All the new compounds were characterized by a combination of elemental
analyses, mass spectrometry, IR and NMR spectroscopy, and by X-ray crystallography in case of clusters 4, 6, 7, and 8. Cluster 4 consists of a triangular
ruthenium framework containing a µ 3 -Th 2 P(C 4 H 2 S) ligand, while 6 consists of a ruthenium triangle containing η2-µ 3 -thiophyne ligand and two edge-bridging
PTh 2 ligands. Cluster 7 exhibits a distorted square arrangement of ruthenium atoms that are capped on one side by a µ 4 -phosphirndene ligand and on the other
by a 4e donating µ 4 -η2-C 4 H 2 S ligand. The structure of 8 represents a rare example of a pentaruthenium wing-tip bridged-butterfly skeleton capped by µ4-S
and µ 4 -η4-C 4 H 3 ligands. The compounds 4, 6, 7, and 8 have been examined by density functional theory (DFT), and the lowest energy structure computed
coincides with the X-ray diffraction structure. The hemilabile nature of the activated thienyl ligand in 4 and 6 has also been computationally investigated, and
the observed fluxionality discussed relative to a windshield wiper motion involving a rapid σ- π oscillation of the thiophyne ligand between adjacent ruthenium
centers.
σ-π oscillation of the thiophyne ligand in cluster 6
JEFFREY D. RIMER, E-1794, University of Houston. PHYSICOCHEMICAL FACTORS GOVERNING PROTEIN INHIBITION OF
CALCIUM OXALATE MONOHYDRATE CRYSTALLIZATION.
The third year of this project supported two graduate students and resulted in five published articles, one article in press, three submitted
manuscripts, and one patent continuation. Research on calcium oxalate monohydrate (COM) crystallization led to the identification of two natural promoters of
crystal growth: lysozyme and lactoferrin. We showed that their mechanism of action differs from other promoters in the literature. Specifically, our studies
revealed that lysozyme is comprised of individual sequences that act either as a promoter or an inhibitor of COM growth. This work was published in JACS.
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We extended this line of research to studies of β-hematin crystallization, which is a byproduct of heme detoxification in malaria. We examined the
mechanism of hematin crystallization in a biomimetic growth medium and showed that the common antimalarial drug chloroquine acts as a crystal growth
inhibitor. The results of this study were published in PNAS and we are currently examining other antimalarial drugs (i.e., two additional manuscripts have been
submitted for publication). A major breakthrough in this Welch project was the design of a liquid AFM cell that permits time-resolved imaging of crystal
growth under solvothermal conditions. Conventional AFM has been limited to low temperatures and short times. We circumvented these problems and
selected the mineral silicalite-1 to test the new system.
Our results provide definitive evidence for crystal growth by both molecule and particle attachment (i.e., a non-classical pathway). As a result of
this work, the PI was invited to participate in a DOE-sponsored workshop on "Particle-Mediated Crystallization", which resulted in the writing of a review
article that was recently accepted for publication in Science. We have recently extended this work to the characterization of other zeolite crystal structures. For
example, we developed a technique for generating core-shell silicalite-1 crystals with an aluminosilicate core and siliceous shell (this work was published in
ACS Nano). We have discovered routes to produce zeolites with unique chemical composition (published in Chem. Commun.) and are now exploring a wider
range of framework types that predominantly grow by non-classical pathways. The results of these studies will be submitted for publication within the next
several months.
JOSE RIZO-REY, I-1304, The University of Texas Southwestern Medical Center. NMR METHODS TO STUDY MEMBRANE PROTEINS IN
LIPID BILAYERS.
The extensive efforts that we have devoted to develop methods to study protein-protein interactions by nuclear magnetic resonance (NMR)
spectroscopy have enabled us to determine the major binding mode in solution between the SNARE complex that forms the core of the neurotransmitter
release machinery and synaptotagmin-1, the calcium sensor that triggers release, a goal that we have been pursuing for over fifteen years. The methodology
that we used is based on the measurement of pseudocontact shifts caused by lanthanide ions attached to the SNARE complex on the NMR resonances of the
synaptotagmin-1 C 2 domains. Our data revealed a dynamic binding mode involving a highly basic region on the side of the synaptotagmin-1 C 2 B domain βsandwich and a highly acidic region formed by syntaxin-1 and SNAP-25 on the surface of the SNARE complex. The effects of mutations in the basic region on
disruption of synaptotagmin-1-SNARE complex binding correlate with the effects of the same mutations on impairment of synaptotagmin-1 function in
neurons. The binding mode readily explains the finding that synaptotagmin-1 and complexins can binding simultaneously to the SNARE complex in solution
but not on membranes and suggests a model whereby, upon calcium influx, simultaneous binding of synaptotagmin-1 to the synaptic vesicle and plasma
membranes releases the inhibition of release caused by complexins and cooperates with the SNARE complex in bringing the two membrane together to induce
membrane fusion. We also described the NMR structure in solution of the N-terminal domain of the mixed-lineage kinase domain-like protein MLKL and how
a plug-release mechanism likely regulates its crucial function in necropotosis. We discussed our research in a review on the neurotransmitter release
machinery.
JON D. ROBERTUS, F-1225, The University of Texas at Austin. MECHANISM OF FOLATE-DEPENDENT METHYLATION.
During the past year we were able to work out the molecular details of the mechanism of action of the cobalamin-independent methionine synthase.
The cobalamin-independent methionine synthase enzyme catalyzes a challenging reaction; the direct transfer of a methyl from 5-methyl-tetrahydrofolateglutamate3 (5-Me-THF-Glu3) to the L-homocysteine (Hcy) thiol. The enzyme has a dual (βα)8 TIM barrel structure that binds, activates and brings the
reactants into reaction proximity by conformational movements. In the previously observed open structures the substrates bind too far apart to react, but we
have captured a ternary complex with both substrates bound in a closed form of the enzyme. The closing is described in terms of a hinge between the N and C
terminal TIM barrels, and a rearrangement of key loops within the C domain. The substrate specificity can now be rationalized and the structure reveals His707
as the acid that protonates the THF leaving group through a water molecule trapped in the closed active site. The substrates are correctly oriented for an in line
attack by Hcy on the N5-methyl.
GRIGORY ROGACHEV, A-1853, Texas A&M University. THE ORIGIN OF CHEMICAL ELEMENTS IN THE UNIVERSE.
During this first year of the grant my group focused on two nuclear reactions that play a fundamental role in nuclear astrophysics. The first one is
the 12C(α,γ) reaction. It is called the "holy grail" of nuclear astrophysics because of its paramount importance for stellar nucleosynthesis. It defines the
oxygen/carbon abundance ratio in the Universe. The second is the 13C(α,n) reaction, which is the main source of neutrons for the slow neutron capture (sprocess) that is responsible for half of all chemical elements beyond iron. The scientific outcome of the first year grant period is listed below:
Powerful method for model independent determination of the α- asymptotic normalization coefficients for the near α-threshold states using the subCoulomb α-transfer reactions has been benchmarked using the known natural width of the 1- state at 5.79 MeV in 20Ne. It was shown that the method is
accurate and model independent. This result paves the way for application of this method for the astrophysically important reactions.
The uncertainties for the 12C(α,γ) reaction cross section at Gamow energy window (~300 keV) have been dramatically reduced by showing that the
cascade transitions (transitions through the excited states of 16O) play only a minor role, contributing less than 4% to the total reaction cross section. This result
is of major importance because it brings at a striking distance from reducing the uncertainty for this fundamental reaction to an astrophysically required 5%
level, the goal that eluded us for 50+ years.
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The ANC of the 1/2+state at 6.356 MeV in 17O, which is dominating the 13C(α,n) reaction at 180 keV (Gamow energy for the AGB star
nucleosynthesis), has been measured. Discrepancies between previous measurements have been resolved. The complete global A-matrix analysis is now in
progress to provide the definitive constraint on the 13C(α,n) reaction rate that will be sufficiently accurate for stellar models.
In addition to the results mentioned above my group started development of a new detector system, Texas Active Target (TexAT) that will allow us
to perform unique experiments with rare isotope beams relevant for stellar nucleosynthesis. More details on this development will be provided in the next year
Progress Report, after the successful commissioning of the detector system.
DANIEL ROMO, A-1280, Texas A&M University. NOVEL STRATEGIES FOR BIOACTIVE NATURAL PRODUCT SYNTHESIS VIA βLACTONE INTERMEDIATES AND NEW METHODOLOGY FOR ASYMMETRIC ALKYLATIONS.
In the last grant period, our research efforts were redirected from proposed total syntheses and bioinspired alkylation methodology to the unique
reactivity discovered in a new class of versatile, reactive chiral intermediates, namely 'chiral unsaturated acylammonium salts' derived from commodity acid
chlorides and chiral Lewis bases useful for organocascade catalysis. These readily available intermediates greatly simplify the synthesis of β-lactones and
various complex heterocycles and stemmed from our previous Welch-supported catalytic, asymmetric intramolecular nucleophile catalyzed aldol-lactonlization
(NCAL) process. In particular, building on our extensive studies with ammonium enolates, we recognized that unsaturated acyl ammonium intermediates could
deliver these same ammonium enolates upon initial Michael addition. In the last grant period, the triple reactivity of unsaturated acylammonium salts was
demonstrated by synthesis of carbocycle-fused β-lactones through a nucleophile-catalyzed Michael-aldol-lactonization (NCMAL), γ- and δ-lactams through a
nucleophile-catalyzed Michael-proton transfer-lactamization (NCMPL), bicyclic γ-lactones through a Diels-Alder-lactonization (DAL), and polycyclic
dihydropyranones and a dihydropyridone through a Michael proton transfer enol-lactonization.
MICHAEL J. ROSE, F-1822, The University of Texas at Austin. IMPARTING PRECIOUS METAL PROPERTIES TO FIRST ROW
TRANSITION METALS BY HEAVY ATOM LIGATION.
Over the course of the last year, our research into the utility of first row metals for energy-related transformations has taken shape along multiple
avenues: A) use of iron hydrogenase models for H 2 activation and hydride transfer, B) the attachment of nickel complexes to semiconductors for H 2
generation, C) the ligation of first row metals to heavy atom donors, and D) the C–H and B–F activation by cobalt oxo/peroxo complexes.
A) In the application of iron to H 2 catalysis, we have optimized synthetic conditions to isolate and characterize unique iron-hydride species derived
from a bio-mimetic ligand set. These iron dicarbonyl species (supported by designed ligands) exhibit reactivity properties of a precious metal, owing to its
rigorously low-spin Fe(lI) configuration. Such stability facilitates spectroscopic characterization and detection of otherwise short-lived intermediates, which
are critical for understanding the proposed catalytic cycle of H 2 activation and hydride transfer. B) Another major advance was the attachment of a nickelphosphine complex to a silicon semiconductor for light-driven H 2 generation. Previously, we had relied on expensive Pt for this purpose, so the improvement
to using a molecular nickel species (1000× cheaper) is an important advance. We have also used a strategy of steric spacing to achieve the desired coverage of
molecular species on planar, earth-abundant semiconductors (Si). C) Regarding the ligation of first row metals to heavy atom donors like antimony and
bismuth (Sb, Bi), we have made substantial progress. We have prepared metal complexes of molybdenum and cobalt derived from tri-alkyl antimony (SbiPr3).
Presently, their spectroscopic and magnetic properties are under investigation. We are also working to isolate the metal-stable tripod R(CH 2 Y(iPr) 2 ) 3 [R =
CH 3 , Ph; Y = Sb, Bi] in order to fully stabilize transition metals for C–H activation catalysis. D) Lastly, building on our previous publication regarding the
isolation of a cobalt-peroxo species, we have observed C–H activation and expanded the N4 donor set, observed C–H activation, and isolated a B–F bond
activation product. All of these reports and discoveries are building a strong foundation of the PI's research program in inorganic chemistry.
MICHAEL K. ROSEN, I-1544, The University of Texas Southwestern Medical Center. 2D PHASE SEPARATED PROTEIN POLYMERS:
COMPOSITION, DYNAMICS AND LIPID INTERACTIONS.
Research during this past year has shifted focus from the p-Nephrin/Nck/N-WASP system to a highly analogous system that utilizes identical types
of modular protein interactions (SH2-phosphtyrosine, SH3-proline rich motif) to transmit signals in the immune system–pLAT/Grb2/SOS. This system will
yield essentially identical general principles about the structure, function and regulation of membrane clusters, with the added advantage of ready translation to
cellular experiments to test these principles in vivo. Work on both p-Nephrin/Nck/N-WASP and pLAT/Grb2/SOS will proceed in the future. We have shown
that the pLAT/Grb2/SOS system forms clusters on supported lipid bilayers and determined the relative stoichiometries of the components. We can induce
clustering by an upstream kinase cascade that phosphorylates LAT, and have reconstituted signaling downstream to actin regulatory proteins to produce
membrane-bound actin filaments. These studies have revealed two important functional consequences of LAT clustering–protection of p-LAT from
deactivation by phosphatases and enhancement of the specific activity of the molecules toward actin assembly at the membrane.
DANIEL M. ROSENBAUM, I-1770, The University of Texas Southwestern Medical Center. STRUCTURAL STUDIES OF ACTIVE AND
INACTIVE CONFORMATIONS OF G PROTEIN-COUPLED RECEPTORS.
Over the past year of Welch Foundation support, my lab has made a number of significant advances in our structural and biophysical studies of
GPCRs. The orexin receptors are GPCRs in the brain that respond to the orexin neuropeptides to regulate sleep and arousal in mammals. Using lipid-mediated
crystallization and protein engineering with a novel fusion chimera, we determined the high-resolution structure of the human OX 2 orexin receptor bound to
the drug suvorexant, the first-in-class antagonist for insomnia.
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Our structure revealed how suvorexant binds to the receptor deep into the bilayer, blocking transmembrane helix motions necessary for activation.
We followed up this work by solving high-resolution structures of the human OX 1 R bound to suvorexant or a subtype selective antagonist. These crystal
structures illuminate mechanisms for antagonists to achieve subtype selectivity, and also reveal a structured alpha-helical motif at the N-terminus that is
essential for orexin activation. We are now actively pursuing structures of the orexin receptors bound to agonists and in their active conformations. For the
hormone-bound complexes, we are using a covalent linkage strategy, in which an engineered cysteine residue on the receptor can form a covalent bond with a
thiol incorporated into the orexin peptide hormone. To capture the active conformation, we are developing single chain antibodies that mimic a G protein and
bind to the agonist-bound receptor at the intracellular surface.
We are using all of the structural data that we have accumulated to begin a computational docking and medicinal chemistry effort to discover novel
orexin receptor agonists and antagonists. Finally, we developed an isotope labeling strategy in the yeast Pichia pastoris that enables incorporation of sensitive
NMR probes into human GPCRs. This technology will allow us to study the dynamics of these receptors in response to different ligands, such as the natural
hormone agonist and synthetic antagonists.
JOSEPH H. ROSS, JR., A-1526, Texas A&M University. MAGNETISM AND ANHARMONIC LATTICE VIBRATIONS IN CLATHRATES
AND RELATED MATERIALS.
This year we provided a first report of physical properties of Ba-Co-Ge clathrates, showing from magnetization, transport, and specific heat that Co
substitution in the chiral structure significantly reduces the electronic pseudogap, similar to role of pressure in arresting electronic changes, but with the
structure transformations only modestly affected. Also in follow-up to work on BaCuGe clathrates, we used NMR with other techniques to identify the
strongly nonlinear changes in electronic behavior across the composition range of Ba 8 Cu 6 Ge 40-x Si x . We also examined Yb, Ba, and In substituted CoSb 3 cagestructured skutterudites. These have attracted great recent attention for thermoelectric behavior as well as other exotic phases such as topological insulators. In
NMR studies we examined the local configuration of the substituents, identifying the Yb neighbor magnetic satellite as a measure of conduction electron
hybridization with the rare earth, and also mapping the symmetry of the conduction bands away from the donor atoms. We also continued our work on Cu 2 Serelated phases, extending our work to effects of Ag substituents on the structure and Cu hopping/vibrational behavior in Cu 2 Se and Cu 2 Te. Our recently
submitted work addresses the structure of the newly identified low-temperature phase, and demonstrates the impurity-band conduction characteristics due to
disorder of static vacancies in this phase. Our work on magnetic-vibrational coupling in Ni-Mn-In Heusler-type materials continued, with a recent submission
providing the first direct measure of the large vibrational contributions to the entropy change associated with the structure transformations. Follow-up
crystallographic studies at a national lab are ongoing, as a probe of the corresponding structures.
RICK RUSSELL, F-1563, The University of Texas at Austin. INVESTIGATION OF RNA MISFOLDING DURING TRANSCRIPTION.
In the past year, we took advantage of our new understanding of the misfolded structure of the Tetrahymena ribozyme, gained over the last several
years of this project, with two important papers that address how nature resolves misfolded RNAs. We found that an ATP-dependent RNA chaperone protein
is able to unfold the misfolded Tetrahymena ribozyme structure, and with a series of mutations in the RNA we showed that the unfolding efficiency depends
on the stability of the RNA. In this work we also showed that the RNA stability impacts the ability of the protein to engage productively with the RNA, as the
rate of ATP hydrolysis also tracks with RNA stability. In the second publication we dissected the physical basis of this dependence by using single molecule
fluorescence to show that the protein is unable to disrupt RNA tertiary structure and thus the dependence on global stability arises because the unfolding
process is forced to start with spontaneous loss of RNA tertiary structure, which is faster for less stable RNAs. During this year we also extended our studies of
nucleic acid folding to DNA, with a study of DNA junction dynamics that is currently in press at the Journal of Biological Chemistry.
SANDRA L. SCHMID, I-1823, The University of Texas Southwestern Medical Center. CONFORMATIONAL DYNAMICS AND
REGULATION OF DYNAMIN.
We have successfully completed our initial goal of elucidating the role of GTP-driven conformational changes in the bundle-signaling element of
dynamin for driving membrane fission. Based on our knowledge of dynamin structure, we applied molecular engineering to generate a dynamin construct
stabilized in the GTP hydrolysis transition state. Transition-state dynamin can drive the formation of a stable hemi-fission intermediate, even in the absence of
GTP. Thus, previous models that had proposed GTPase-driven progressive constriction and spontaneous fission once the hemi-fission intermediate was formed
need revision. We propose that dynamin catalyzes membrane fission in two mechanistically distinct stages separated by a hemi-fission intermediate. This work
was recently published in Nature. We are now completing a collaboration with Pat Griffin (Scripps Florida), who performed HDX mass spectrometry to
identify global conformational changes in dynamin resulting from nucleotide binding in the G domain or membrane binding by the PH domain. Results from
these studies have informed us as to how nucleotide-dependent conformational changes are communicated to the membrane and vice versa (whether membrane
binding is transmitted to the G domain). These studies, in combination with single molecule fluorescence experiments have revealed a repositioning of the PH
domain from a closed (docked against the dynamin stock) to an open (available for membrane binding) position. Human mutations in dynamin-2 limit this
conformational flexibility and stabilize the 'closed' state. We are currently preparing a manuscript for submission describing these findings.
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J. MARTIN SCHOLTZ, BE-1281, Texas A&M University Health Science Center. FORCES INVOLVED IN PROTEIN FOLDING AND
STABILITY.
We have made some important advances towards an understanding of the specific details of the molecular determinants of protein stability and
folding. Our focus was on the forces and interactions involved in the buried parts of proteins, especially those that involved a charged or polar group. We are
trying to understand how the protein interior can tolerate and accommodate polar groups buried in an otherwise unfavorable (very hydrophobic) environment.
This is a very difficult experiment to accomplish because polar group burial greatly destabilizes proteins and they never fold. Our solution is to use a very
stable variant of our model protein, ribonuclease Sa, such that we can introduce a polar group into the interior at a site near hydrophobic residues.
We have also designed other variants in which we place polar groups near other polar groups including both backbone and side-chains. Using the
three-dimensional structures of the proteins as a guide, we select residues that are buried in the interior of the protein at sites with different properties. Sidedirected mutagenesis allows us to change the DNA sequence and the resulting recombinant protein is expressed and purified. This approach allows us to alter
any existing amino acid and produce adequate amounts of protein for our studies.
HANS A. SCHUESSLER, A-1546, Texas A&M University. OPTICAL STUDIES OF ULTRA COLD MOLECULAR IONS USING
FEMTOSECOND AND XUV LASER RADIATION.
We performed experiments on cooled molecules in ion traps. In ion trapping the quasi-equilibrium state of large mixed Coulomb crystals with over
103 ions is usually described based on an adiabatic approximation. We developed novel MD simulations which are more accurate and demonstrate this
characterization method to determine the reaction-rate constant between slow acetonitrile molecules and sympathetically cooled Ne+ ions at a temperature
lower than 10 K. The most fundamental candidates for precision spectroscopy are such systems as H 2 + and 4He+. For this purpose we store these ions in two
separate ion traps. The used sympathetic cooling requires a similar charge-to-mass ratio of the coolant and cooled ion for reaching low temperatures. In this
context we explored theoretically and experimentally the efficacy of Be+ and Mg+ as coolant ions to realize milli-Kelvin temperatures. At the same time we are
developing a technique to shuffle single ions (one at a time) into the observation region. To take advantage of frequency comb lasers we also have initial
results in tripling an infrared laser to the required UV wavelength for the two photon spectroscopy of H 2 +. We experimentally reconstruct the laser-induced
photo dissociation of H 2 + with laser pulses of central wavelength 800nm and duration of 50fs by employing a time-sliced 3D imaging technique (a
measurement of all three momentum components). We have also explored impulsively aligned molecular systems for fragmentation (CO 2 , C 2 H 2 , CH 3 CN),
high harmonic generation (HHG) (N 2 , CO 2 , C 2 H 2 , CH 3 CN) and ionization (N 2 , O 2 , CO 2 , CO, and C 2 H 2 ). HHG was pressure optimized providing a tenfold
improvement in the yield of XUV photons.
MARLAN O. SCULLY, A-1261, Texas A&M University. QUANTUM COHERENCE EFFECTS IN CHEMICAL AND LASER PHYSICS.
This past year, our group has made many discoveries and advancements as related to the foundations of quantum mechanics, novel applications of
quantum coherence, development of new devices, etc Specifically, we:
In a Physical Review Letters reference we showed that a collection of three-level atoms can form a tight-binding lattice in momentum space, called
a superradiance lattice (SL). A SL can be extended to three (or more) dimensions where no analogous real space lattices exist, opening a door for exciting new
physics.
In another Physical Review Letters reference we also developed a superradiant metrology to achieve superresolving displacement measurement by
encoding multiple light momenta into a three-level atomic ensemble, which dramatically increases sensitivity.
In another Physical Review Letters reference we present a new quantum eraser experiment using randomly created photons from a thermal source.
Experimental observations revealed a surprising nonlocal interference phenomenon.
In a PNAS reference we experimentally demonstrated the single-shot remote identification of chemicals at kilometer-scale distances using random
Raman lasing. This work was touted in Chemistry World, Nature, Science News, Scientific American, DieWelt, Sudduetsch, Spiegel, etc.
In last year's report, we introduced the QASER. This past year, we further explored the implications of this exciting new discovery via analysis
based on near-resonant QASER operation and on a multi-photon Hamiltonian obtained via a canonical transformation.
The PI would like to thank the Robert A. Welch Foundation. He was recently named the C.N. Yang Visiting Professor by the Chinese University of
Hong Kong and has been selected to present the inaugural P. Branch Distinguished Lecture at the University of Maryland. The Robert A. Welch Foundation
goes a long way to make such accomplishments a reality.
LAURA SEGATORI, C-1824, Rice University. PHYSICOCHEMICAL PROPERTIES OF NANOPARTICLES AT THE INTERFACE WITH
BIOLOGICAL SYSTEMS.
The research team continued investigating the impact of the physico-chemical properties of nanoparticles (NPs) on the autophagy system. Most
nanoparticles (NPs) enter the cells through endocytosis and are found within endosomes and lysosomes. Subsequent routing to autophagosomes was observed
for a range of NPs of different material and charge. Because the composition and surface chemistry of these NPs vary significantly, the nanoscale size seems to
be the common denominator for accumulation into autophagosomes and induction of autophagy. The impact of NPs on downstream steps of the autophagy
pathway, however, is likely to depend on other physicochemical properties, including material and charge. We investigated the impact of 2-hydroxypropyl-βcyclodextrin (HPβCD) on the accumulation of autophagic cargo.
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We found HPβCD enhances the cellular autophagic clearance capacity, which results in reduced accumulation of protein aggregates (PLOS One.
2015). We also investigated the interface between cerium oxide NPs and the autophagy system. We focused on cerium oxide (a rare earth metal oxide with a
cubic fluorite structure that contains ceria in two different oxidation states (cerium(III) and cerium(IV)) because of its interesting antioxidant properties. We
tested a battery of ceria nanoparticles functionalized with different types of biocompatible coatings (N-acetylglucosamine, polyethylene glycol and
polyvinylpyrrolidone) expected to have minimal effect on lysosomal integrity and function. We found that ceria nanoparticles function as autophagy activators
and promote clearance of autophagic material (ACS Nano. 2014). To further elucidate the impact of charge on markers of the autophagy systems, we also
investigated the impact of polystyrene nanoparticles with positive, neutral, and negative surface charge on markers of autopahgy. Our preliminary data indicate
that while all polystyrene nanoparticles activate the autophagic response, positively charged nanoparticles impair lysosomal function and block the autophagic
flux.
PHILIP SERWER, AQ-0764, The University of Texas Health Science Center at San Antonio. STRUCTURAL CHEMISTRY OF VIRUSES.
Analysis of biological motors is limited by the following of their characteristics in some function-driving states: (1) obscurity caused by either short
life or purification-instability and (2) structural dynamism caused by thermal motion. In a model study, we use phage genetics to reduce obscurity of
incompletely packaged DNA (ipDNA)-containing capsids (ipDNA-capsids) generated by the phage T3 DNA packaging motor in vivo. The ipDNA had been
cleaved from an external DNA segment. Some ipDNA-capsids have a Nycodenz-impermeability-caused low density during Nycodenz buoyant density
centrifugation (NLD ipDNA-capsids) and, therefore, have unbroken shells. Native gel electrophoretic sieving, together with low density, reveals shell hyperexpansion for some NLD ipDNA-capsids. Electron microscopy (1) confirms hyper-expansion up to 2.2x, although conventionally sized ipDNA-capsids are
also seen and (2) reveals that 3.0 mM magnesium ATP (physiological) contracts hyper-expanded ipDNA-capsids to a radius as small as 0.38x conventional
radius. ADP has much less effect and reverses most ATP-induced contraction. DNase sensitivity reveals the left ipDNA end in the entry portal. These data
confirm predictions of a hypothesis proposing a back-up (type 2) cycle driven by ATP-enhanced shell dynamism.
JONATHAN L. SESSLER, F-1018, The University of Texas at Austin. MOLECULAR RECOGNITION VIA BASE-PAIRING.
During this funding period, emphasis was placed on the development of new self-assembled systems based on anion recognition. Manipulations in
recognition were used to trigger association and decomplexation of aggregated ensembles. Redox active systems were explored as part of a long-standing
effort to understand so-called non-covalent approaches to electron transfer model system development.
Currently, most work is focused on the creation of 1-, 2-, and 3-dimensional systems built up from anion recognition subunits that have shown particular
promise in initial studies, viz. imidazolium macrocycles, expanded porphyrins, and tetrathiafulvalene modified calix[4]pyrroles. These anion binding subunits
differ from one another in that they have, respectively, permanent cationic charge, a capability to become positively charged through protonation, and an
ability to recognize anions through neutral NH-anion hydrogen bonding interactions. In the case of the expanded porphyrin systems, changes in the optical
signature are seen. This has allowed the construction of dianion-tethered oligomers that act as solvent sensors in solution. The report detailing these findings
has been published online in the J. Am. Chem. Soc. and will be featured on the journal cover once it appears in print.
A different approach to self-assembly, wherein disulfonate binding to a tetraimidazolium macrocycle (the "Texas box") serves to create
pseudorotaxanes, was also featured on a journal cover (ChemComm).
A number of other supramolecular systems were also studied and publications produced.
LIBO SHAN, A-1795, Texas A&M University. BIOCHEMICAL AND REGULATORY CONSTRAINTS OF IMMUNE SENSORS.
Proper control of immune-related gene expression is crucial for the host to launch an effective defense response. Perception of microbe-associated
molecular patterns (MAMPs) induces rapid and profound transcriptional reprogramming via unclear mechanisms. Via genetic screens, we identified
Arabidopsis RNA polymerase II C-terminal domain (CTD) phosphatase-like 3 (CPL3) as a negative regulator of immune gene expression. MAMP perception
induced rapid and transient cyclin-dependent kinase C (CDKC)-mediated phosphorylation of Arabidopsis CTD. The CDKCs, which are in turn phosphorylated
and activated by a canonical MAP kinase (MAPK) cascade. CPL3 directly dephosphorylated CTD to counteract MAPK-mediated CDKC regulation. In
addition, we show that ASR3 (ARABIDOPSIS SH4-RELATED3), a plant-specific Trihelix transcription factor family, functions as a transcriptional repressor
and plays a negative role in regulating pattern-triggered immunity (PTI). ASR3 possesses transcriptional repressor activity via its ERF-associated amphiphilic
repression motifs and negatively regulates a large subset of PTI-induced genes. Phosphorylation of ASR3 by MPK4 enhances its DNA binding activity to
suppress gene expression. Our studies provide evidence that ASR3 functions as a transcriptional repressor regulated by MAMP-activated MPK4 to fine-tune
plant immune gene expression.
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BRYAN F. SHAW, AA-1854, Baylor University. ASPARAGINE DEAMIDATION IN MOTOR NEURONS: A MOLECULAR CLOCK OR A
TICKING TIME BOMB.
During the first year of our Welch-funded research, we made four sets of accomplishments including: (i) the biophysical characterization of mutant
forms of the superoxide dismutase (SOD1) protein that causes amyotrophic lateral sclerosis; (ii) the demonstration that the net electrostatic charge of a protein
(SOD1) can be medicinally targeted (e.g., via lysine acetylation) to decrease the rate of self-assembly into amyloid; (iii) the determination of the mechanism of
heterodimerization between wild-type (WT) SOD1 and ALS-mutant SOD1; and (iv) the discovery that zinc-replete forms of ALS-mutant SOD1 – which are
thermostable and not prone to misfolding – can undergo misfolding in the presence of an external electric field of physiological strength. Each of these
accomplishments have been published and/or have been submitted for publication.
Looking to the future, the most exciting result that we can report is one that is being written up now for publication. We have found a biophysical
property of the SOD1 protein (i.e., the free energy of WT-ALS mutant heterodimerization) that correlates with the lifespan of patients expressing a particular
ALS-mutation. We show that the free energy of heterodimerization is a predictor of life-span in familial ALS. The R2 for the correlation is 0.98. For nearly a
decade, researchers have been searching for biophysical properties of ALS-mutant SOD1 proteins–for example, the free energy of folding, hydrophobicity, net
charge, metal affinity, aggregation propensity–that can correlate with clinical phenotypes such as survivability (lifespan). These previous studies were unable
to find a correlation of the strength that we have observed. Our results should open up a new window into understanding the molecular cause of SOD1-linked
ALS.
JASON B. SHEAR, F-1331, The University of Texas at Austin. LASER-MEDIATED IMPRINTING OF BIOMATERIALS FOR REAL-TIME
CONTROL OF CELLULAR ENVIRONMENTS.
We have made substantial progress toward the goals of this grant in the first year of funding. A variety of protein pad compositions have been
evaluated for the capacity to undergo laser-mediated imprinting, with effects of laser power, laser scan repetition number, and laser scan depth being examined.
As a characteristic result, for example, we observed that BSA/gelatin hybrid pads scanned through their entire thickness with a focused titanium-sapphire laser
beam undergoes ~30% decrease in thickness for one scan pass, ~45% total decrease for two scan passes, and negligible decrease for further scan passes. We
have additionally examined changes in the Young's moduli for a range of protein pad compositions, and have found that depending on the conditions selected,
we can either impose substantial increases in stiffness upon laser-mediated pad imprinting or avoid significant changes in stiffness. These fundamental results
should be of particular value in studies of cells, such as those undergoing migration and/or differentiation, processes known to be affected by both
topographical and elastic substrate cues.
While continuing our systematic evaluation of fundamental points of control in laser-mediated imprinting, we have initiated studies to examine
effects of in situ imprinting of grooves on the surface of protein-based pads on alignment and elongation of a cellular model, NIFH3T3 fibroblast cells, and
have observed the ability to promote consistent and substantial changes in cell morphology that differ from responses of NIH3T3 cells plated on substrates
already containing grooves. Results of both our fundamental and cellular studies are currently being prepared for publication as two separate papers.
A. DEAN SHERRY, AT-0584, The University of Texas at Dallas. LANTHANIDE-BASED CEST AGENTS FOR MOLECULAR IMAGING.
The long-term goal of this research is to develop a new class of paramagnetic lanthanide complex that acts as efficient paraCEST agents and to
build platform technologies that will allow direct imaging of these various physiological parameters in vivo by MRI. The key to an efficient paraCEST agent is
to either extend the lifetime of a bound water molecule in these complexes into the msec range or to identify other proton exchange sites in the paramagnetic
complex that have inherently slower proton exchange kinetics. Over the past several years, we have learned how to slow the rate of water exchange in
lanthanide complexes over six orders of magnitude and can now modulate the rate of water exchange to produce reliable MRI sensors. One of our main
biological targets this year was to develop a technique that might allow direct imaging of lactate being produced by cancer cells. Conversion of excess glucose
to lactate by cancer cells (the Warburg effect) is one of the hallmarks of cancer yet we have no simple way to quantify production of lactate by a tumor in vivo
other than magnetic resonance spectroscopy (MRS). For this reason, we turned our attention to developing a simple CEST imaging method to image
extracellular lactate produced by tumors using a standard clinical MRI scanner. The very small chemical shift difference between the lactate -OH proton
resonance and water protons make CEST detection of lactate very challenging but we have discovered a relatively simple, direct way to alter the chemical shift
of the lactate -OH proton resonance by addition of a paramagnetic shift reagent. Initial experiments show that this method allows CEST detection of
extracellular lactate produced by cancer cells without interference from other endogenous biomolecules.
XIAOBING SHI, G-1719, The University of Texas M. D. Anderson Cancer Center. MOLECULAR MECHANISMS OF JARID1B PHD
FINGERS IN RECOGNITION OF HISTONE METHYLATION.
In the past year, we have made several progresses supported by the Welch Foundation:
1. We identified ZMYND11 as a novel reader of histone H3K36me3 in a histone variant H3.3-specific manner. In collaboration with Dr. Haitao Li,
we solved the crystal structure of ZMYND1 1 Bromo-PWWP domain in complex with H3.3K36me3 peptide. The structure revealed that the H3.3-dependent
recognition is mediated by the encapsulation of the H3.3-specific 'Ser31" residue in a composite pocket formed by the tandem bromo-PWWP domains of
ZMYND1.
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1. Functional studies in breast cancer cells revealed that ZMYND1 1 is associated with highly expressed genes, but it functions as an
unconventional transcription corepressor via modulating Pol II at the elongation stage. This work was published on Nature in 2014. In collaboration with Dr.
Yang Shi's group at Harvard, we found that ZMYND11 has a distinct role in different cancer types/cell lines. In HeLa cells, ZMYND11 regulates RNA
splicing during transcription, and this function depends on H3K36me3 levels and its Bromo-PWWP domains. This work was published on Molecular Cell in
2014.
2. My lab is actively screening for novel readers of histone modifications. In a recent effort, we identified the AF9 YEATS domain as a novel
reader of histone acetylation. Crystal structural studies revealed that AF9 YEATS adopts an eight-stranded immunoglobin fold and utilizes a serine-lined
aromatic "sandwiching" cage for acetyllysine readout, representing a novel recognition mechanism that is distinct from that of known acetyllysine readers.
ChIP-seq experiments revealed a strong co-localization of AF9 and H3K9 acetylation genome-wide, which is important for the chromatin recruitment of the
H3K79 methyltransferase DOT1L. This work was published on Cell last year.
CHIH-KANG SHIH, F-1672, The University of Texas at Austin. QUANTUM CONTROL OF LIGHT-MATTER INTERACTIONS IN
METALLIC QUANTUM STRUCTURES.
In this grant reporting period, our research work was focused on:
• Achieving all color plasmonic nanolasers on the same plasmonic platform using epitaxial Ag films (Nano Letters) and to use multi-color spaser to
achieve non-linear light generation, thus pushing lasing beyond the plasmonic response window of silver. The later part of the work is still being investigated,
in particular the understanding of the mechanism.
• Completing work on probing the intrinsic optical constants of epitaxial thin Ag films on Si(lll) and carrying out direct measurement of the surface
plasmon polariton (SPP) propagation length (in collaboration with Professor Xiaoqin Li, and the manuscript published in Advanced Materials.
• Investigating how metallic nanostructure can be used to enhance non-linear light generation of fluorescent nanoparticle. The research result was
published in Scientific Reports.
• Investigation of the quantum size effect on the Pb-Au surface alloy formation. The work was published in Surface Science.
• In addition to these research activities directly relevant to the original research scope, the Welch support further allows us to venture into other
activities, in particular 2D materials, including graphene, topological insulators and transition metal dichalcogenides, resulting in several publications,
including one in Nature Physics, one in Nature Communications and one in Scientific Reports.
QIMIAO SI, C-1411, Rice University. THEORETICAL STUDIES OF ELECTRONIC DYNAMICS AND CORRELATIONS IN CARBONBASED AND RELATED NANOSTRUCTURES.
During this grant year, we made the following progresses:
• Electronic dynamics in one dimension. Carbon nanotubes and related structures motivated this study. We rigorously calculated the dynamical
correlation functions at low frequencies and nonzero temperatures in a simplified but realistic model. Our analytical results are verified by numerical
calculations, and can be compared with experiments. One paper appeared in PRL.
• Electronic dynamics and correlations in two dimensions. Graphene and related structures motivated this direction. We studied two pertinent
theoretical models, and identified novel phases and some surprising features in the electronic and magnetic dynamics. One paper each appeared in PRL and
PRB.
• Quantum criticality. Such correlation effects are characteristic of low-dimensional nanostructures. We studied several experimentally relevant
systems and determined the characteristics of electronic states near quantum criticality. Four papers were published, including one in Nature Materials and one
in PNAS.
• Superconductivity due to electron correlations. We completed several microscopic calculations and collaborated with experimentalists to
determine novel properties of superconductivity in several Fe-based systems. Three papers were published, including one in Science.
DIONICIO R. SIEGEL, F-1694. The University of Texas at Austin. ARENE OXIDATION BY PHTHALOYL PEROXIDE DERIVATIVES.
In this period were developed and reported a in depth protocol using phthaloyl peroxide enabling a novel approach to installing hydroxyls into
arenes through the direct replacement of C–H bonds with C–O bonds. This direct oxidation avoids the need to prefunctionalize the substrate, use precious
metals, introduce directing groups, and use strong Brønsted or Lewis acids. Phthaloyl peroxide, the sole reagent used for this transformation, can be prepared
readily from the commodity chemicals phthaloyl chloride and sodium percarbonate. Phthaloyl peroxide oxidizes a diverse range of arenes, and the reactions
that involve its use are characterized by high functional group compatibility, which enables the hydroxylation of simple arenes as well as advanced synthetic
intermediates, natural products, and other drug-like molecules forming the corresponding phenolic compounds. Notably, the detailed reaction is operationally
straightforward and has no special requirements for the exclusion of oxygen and water.
The natural product vinaxanthone has demonstrated a remarkable capability to promote nerve growth following injury or transplantation. In rats
following total transection of the spinal cord delivery of vinaxanthone enhanced axonal regeneration, remyelination and angiogenesis at the site of injury all
leading to an improved reinstatement of motor function. Through the development of a new ynone coupling reaction chemically edited derivatives of
vinaxanthone have been prepared and studied for improved activity.
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The coupling reaction allows rapid access to new derivatives, wherein n ynone precursors provide n2 vinaxanthone analogs. These compounds have
been tested for their ability to promote neuronal regrowth using laser axotomy, severing axonal connections in C. elegans. This precise micorsugregy using C.
elegans allows a new in vivo approach for medicinal chemistry-based optimization of neuronal growth promoting compounds.
DANIEL J. SIEGWART, I-1855, The University of Texas Southwestern Medical Center. SMART, LINEAR-DENDRITIC BLOCK
COPOLYMERS TO INCREASE siRNA RELEASE IN RESPONSE TO pH.
We succeeded in our synthetic attempts to synthesize a series of linear-dendritic copolymers. These "smart" copolymers were found to be pHresponsive. We completed pH titrations and determined the pKa transition of the polymers, where the pKa strongly correlated to the structure. The resulting
copolymers possess a very low critical micelle concentration. They are therefore highly stable materials for drug and gene delivery with the promise to release
drugs in response to small changes in pH. This result is highly relevant for studies on cancer and other diseases. We also anticipate utility in understanding the
fundamental mechanism of intracellular release.
In years two and three of the grant, we will publish the synthetic description of the new copolymers. We will also focus on 1) completing the
synthesis and characterization of an expanded array of linear-dendritic block copolymers, 2) siRNA binding studies, 3) siRNA delivery studies, 4) examining
the cytoplasmic release of siRNA, and 5) elucidation of the fundamental intracellular delivery mechanism.
As a direct outcome of these studies, we have used the specific reaction methodology and/or core knowledge from this funded grant to publish 4
articles (three in issue plus one accepted), with two more currently under external review.
ALEXEI V. SOKOLOV, A-1547, Texas A&M University. APPLICATIONS OF MOLECULAR COHERENCE IN ULTRAFAST OPTICS.
We generate coherent Raman sidebands by crossing two femtosecond laser pulses in a Raman-active crystal, and control spectral phases of the
resultant broadband light in a precise and stable manner. The sidebands and the driving pulses are refocused back to the same crystal, in a reflection scheme
that utilizes movable spherical minors, and a nonlinear spectral interferogram is produced. Spectral phases are obtained from the recorded interferogram using
a numerical simulation, thus enabling retrieval of the pulsed waveform. Furthermore, by using a deformable mirror to adjust the phases, we demonstrate that
our setup is capable of synthesizing controlled ultrafast waveforms. In addition, we explore the role of spatial profile shaping in nonlinear interactions of
ultrafast laser beams. We investigate coherent transfer of orbital angular momentum in a PbWO 4 crystal by using two time-delayed linearly chirped pump
pulses. In another set of experiments, we study applications of coherent Raman scattering to microspectroscopy of chemicals, and to ultrafast nanoscopy. We
describe a technique, based on plasmonic nanostructure-enhanced coherent molecular spectroscopy that may be used to explore ultrafast energy and electron
transfer dynamics with nanometer spatial resolution. Finally, we investigate the origin of complex line shapes that we have discovered in surface-enhanced
coherent Raman spectroscopy, and propose a model based on plasmonic phase effects and quantum chemistry calculations. Observation and measurement of
these line shapes can be used as a tool in nanoscale sensing and spectroscopy.
DONG HEE SON, A-1639, Texas A&M University. DARK EXCITON IN THE ENERGY TRANSFER PROCESS OF SEMICONDUCTOR
NANOCRYSTALS.
In this project year, we investigated the competitive dynamics of exciton relaxation and exciton-dopant energy transfer processes influenced by the
temperature, which modifies the energetics of the competing processes. Specifically, temperature dependence of the exciton and luminescence intensities in
Mn-doped CdS/ZnS quantum dots (QDs) emitting both exciton and dopant luminescence simultaneously was studied in the temperature range of 77–320 K.
With increasing temperature, exciton luminescence intensity decreased as a result of the increased charge carrier trapping, similar to the usual undoped QDs. In
contrast, the sensitized Mn luminescence intensity increased with increasing temperature despite the decrease in the exciton population available for the
sensitization. The observed opposite temperature dependence of the exciton and Mn luminescence indicates that the exciton–Mn energy transfer rate should
increase with temperature significantly more rapidly than the charge carrier trapping. Temperature shift of the bandgap of the host QD and the energy of
accepting d–d transition, resulting in the variation of the donor–acceptor spectral overlap, is considered responsible for the large temperature dependence of the
energy transfer rate in Mn-doped QDs. The result of this research provides clear evidence that the variation of the temperature in doped semiconductor
quantum dots can modify the spectral overlap of the donor and acceptor transitions significantly to the extent that the branching ratios of the competing
dynamics processes are greatly altered. Such observation may also find useful application in optical temperature sensing.
ZHOU SONGYANG, Q-1673, Baylor College of Medicine. NOVEL ACTIVITY OF THE TELOMERE REGULATOR TIN2 IN THE
MITOCHONDRIA.
Of the telomerase core subunits, the RNA template TERC/TR appears abundantly and ubiquitously expressed in human cells; however, the
expression of the reverse transcriptase TERT is tightly regulated. For example, TERT appears low or undetectable in most somatic cells, but expressed highly
in proliferative tissues and stem cells. While many human cancers exploit the telomerase by up-regulating TERT expression and telomerase activity, in
10~15% cancers, telomeres can also be extended via a homologous recombination-based pathway termed Alternative Lengthening of Telomeres (ALT).
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Genomic studies using cancer cells from differentiated pancreatic neuroendocrine tumors and pediatric glioblastoma have revealed strong
correlation between the ALT phenotype and mutations in DAXX, ATRX, and histone H3.3, indicating a possible role for these proteins in repressing the ALT
pathway. We compiled a list of naturally occurring DAXX mutant alleles that have been found in human cancers, and noted that DAXX mutations have been
identified in both ALT and telomerase positive cancers. We have gone on to show that endogenous DAXX can localize to Cajal bodies, associate with the
telomerase complex and facilitate telomerase assembly and targeting to telomeres. Furthermore, these activities of DAXX are differentially disrupted by
disease mutations located in different regions of the DAXX protein. Inhibition of DAXX by RNAi led to reduced telomerase targeting to telomeres as well as
telomere shortening. These findings have revealed a novel function of DAXX in telomerase-positive cells, and suggest that DAXX dysfunction may forestall
telomerase-dependent telomere maintenance. This work was published in JCS.
The structural maintenance of chromosomes hinge domain–containing protein 1 (SMCHD1) contains a GHKL (Gyrases, Hsp90, histidine kinase,
and MutL) domain. Originally identified as an epigenetic modifier, it was later shown to localize to the inactive X chromosome and play a critical role in
controlling CpG island methylation associated with X chromosome inactivation. Recent studies of human SMCHD1 as well as the Arabidopsis thaliana
SMCHD1 homologue GMI1 found recruitment of SMCHD1 to laser micro-irradiated damage sites along with DNA repair factors such as Ku70 and RAD51,
suggesting an important role for SMCHD1 in double strand break (DSB) repair. Of the different types of DNA damage, DNA double strand breaks (DSBs) are
considered the most detrimental, because unrepaired DSBs will lead to genome changes such as chromosomal deletion, inversion, and translocation, and
ultimately growth arrest and cell death.
Using Hela cells individually knocked out (KO) for SMCHD1, 53BP1, and BRCA1 that were generated with the CRISPR/Cas9 technology, we
found that the localization of human SMCHD1 to DNA DSB lesions was regulated by 53BP1 but not BRCA1. Upon DSB induction, formation of 53BP1 foci,
not BRCA1 foci, was defective in SMCHD 1 KO cells, indicating dysregulated DNA damage response and repair in these cells. Furthermore, RNAi depletion
of SMCHD1 decreased non-homologous end joining (NHEJ) but enhanced homologous recombination (HR) mediated DSB repair. Our data place SMCHD1
downstream of yH2AX foci formation, where it contributes to the adoption of DSB repair mechanisms (NHEJ vs. HR), adding further evidence to the complex
nature of DNA damage response and repair pathways. Interestingly, SMCHD 1 has also been reported to be enriched at long telomeres, suggesting possible
function in global chromatin structure maintenance in addition to X chromosome inactivation. In fact, telomeres are naturally occurring DSBs, and require the
protection and capping by a network of factors. Our study highlights the novel function of a factor that may also participate in telomere maintenance. This
work was reported in JBC.
JOHN F. STANTON, F-1283, The University of Texas at Austin. STUDIES IN QUANTUM CHEMISTRY.
Welch-supported research during the 2014-2015 funding period was carried out in many areas, ranging from fundamental investigations of
molecular structure (that were, necessarily, carried out with the collaboration of experimental spectroscopists), molecular dynamics, fairly esoteric areas of
atomic and molecular physics, molecular spectroscopy, and quantum chemical method development. We are particularly proud of our implementation of the
so-called coupled cluster singles, doubles, triples and quadruples (CCSDTQ) method, which was articulated as one of the most important research goals of our
Welch research in the last proposal. Together with its approximation known as CCSDT(Q), this method, which offers nearly quantitative solutions of the
electronic Schroedinger equation for many (arguably most) molecules in the vicinity of their lowest-energy geometry, will eventually become the de facto
standard for accurate calculations. The reason that it does not yet enjoy this status is simply due to computational cost. While exploitation of "Moore's Law"
(advances in computer technology) will make the method more accessible, algorithmic improvements have sorely been needed. Our work that was published in
late 2014 does much to address the latter; we have achieved speedups of roughly five to a hundredfold relative to existing implementations.
In terms of applications of theory, we have worked on studies of several molecules that have received significant attention in recent years. For
example, the so-called Criegee intermediate (H 2 COO) - believed to play an important role in organic chemistry and also to mediate climate effects through
interactions with atmospheric aerosols - has been studied, particularly a process by which this curious species might be generated in the vicinity of lightning
strikes. Other work has focused on carbenes - a class of molecules important to organic chemistry - and detailed "inner shell" processes in small molecules.
MIHAELA C. STEFAN, AT-1740, The University of Texas at Dallas. POLYTHIOPHENE BLOCK COPOLYMERS: A SYSTEMATIC
INVESTIGATION OF MORPHOLOGY – OPTOELECTRONIC PROPERTIES DEPENDENCE.
During the 5th year of this proposal we have synthesized a novel liquid crystalline semiconducting block copolymer containing semiconducting
polythiophene and a thermothropic methacrylate. An azobenzene liquid crystalline mesogen, 6-(4-((4-methoxyphenyl)diazenyl)phenoxy)hexyl methacrylate
(MMAZO) was incorporated into a block copolymer with semiconducting poly(3-hexylthiophene) (P3HT). The synthesis was performed by a combination of
Grignard metathesis (GRIM) and atom transfer radical polymerization (ATRP) techniques. The composition of synthesized copolymers was determined from
1
HNMR analysis. The P3HT block/random copolymers containing thermotropic liquid crystalline segments were expected to bring unique self-assembly and
opto-electronic properties. The field-effect mobilities of the synthesized P3HT copolymers were measured in organic thin film transistors (OTFT). The surface
morphology of the P3HT copolymer films upon annealing was investigated by tapping mode atomic force microscopy (TMAFM).
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The transition of liquid crystalline mesophase in response to the temperature for the P3HT copolymers was investigated by differential scanning
calorimetry (DSC) and polarizing optical microscopy (POM). Relatively high hole mobilities were measured for the synthesized block copolymers even at a
low content of semiconducting P3HT block (25.9 – 50.5 mol-% P3HT). These relatively high mobilities can be explained by the assembly of a the P3HT block
into highly ordered crystalline domains upon crystallization from the liquid crystalline mesophase of PMMAZO which most likely generated densely packed,
well aligned nanofibrils of P3HT. This assured the formation of extended carrier transport pathways in phase-separated block copolymers despite the second
block being insulating, leading to remarkable electronic properties in OFET devices with favorable structural morphology in thin films especially on the
surface treated devices.
KEITH J. STEVENSON, F-1529, The University of Texas at Austin. SYNTHESIS OF MESOPOROUS CARBON AND METAL OXIDE
ARCHITECTURES.
Over this grant period we have continued to explore new approaches for preparing nanostructured, mesoporous carbons, metal oxides and transition
metal phosphates such as LaCoO 3 ,La x Sri 1-x CoO 3 and Li 3 V 2 (PO 4 ) 3 . New oxide and phosphate materials with unique valence states have been prepared by
hydrothermal synthesis; while nanostructured as LaCoO 3 , La x Sr 1-x CoO 3 , LaFeNiO 3 have been prepared using reverse phase precipitation in collaboration
with Prof. Keith P. Johnston. Both methods allowed us to tune micro- and nano-crystalline phase domains within the metal oxides to exert influence over
materials properties including, optical, ionic and electrical conductivity. The oxygen reduction reaction (ORR) and oxygen evolution reaction (OER)
mechanisms of both proteins and metal-oxides supported nitrogen doped nanocarbons supports have been investigated in several studies. A complex surfacemediated ORR mechanism involving a dual site reduction has been elucidated for metal-oxides supported nitrogen doped carbons. A new oxygen defect
mediated OER mechanism was discovered for La x Sr 1-x CoO 3 . Nitrogen doped nanocarbons have also allowed for highly quantitative detection of glucose,
FAD, and NADH due to their unique catalytic activity. Finally, we have also developed several new electrodeposition methods for depositing thin film metal
chalcogenides (MoS 2 , MoSe 2 and Se).
PAUL D. STRAIGHT, A-1796, Texas A&M University. IDENTIFICATION OF ANTIBIOTIC RESISTANCE AND MODIFYING ENZYMES
FROM BACTERIAL COMPETITIVE INTERACTIONS.
2014-2015 was the final year of funding for this Welch Research grant. Our main goals were to identify the surfactin hydrolase enzyme and to
develop tools for discovery of antibiotic resistance mechanisms. Our first objective was met very early in the funding period, as we identified the surfactin
hydrolase and published our findings in PNAS.
Subsequent work on this protein was very challenging. The enzyme is secreted by Streptomyces sp. Mg1, which has a very high GC (-72% GC)
genome and releases hydrolytic enzymes into soils. These basic facts challenged the cloning, expression and purification of active, soluble protein in quantities
sufficient for enzyme assays and structural studies. We have made progress on purification of active enzyme, but not rapidly enough to publish this work
before the end of the funding period. Our aim is to publish a report on this protein in the coming year.
Our second objective has developed into a robust project for antibiotic resistance. Recently, we submitted a manuscript that details a new
mechanism of resistance to a class of linear polyketide molecules that inhibit bacteria by an unknown mechanism. Our manuscript shows that the antibiotic
causes lysis and degradation of B. subtilis, but that resistant clones arise among the lysed materials. The resistant cells activate a signaling pathway, either
temporarily (heteroresistance) or by fixation of mutations in the signal receiving proteins. The striking finding is that the signaling pathway activates specific
resistance to the antibiotic and also activates motility and biofilm formation. This work shows the dramatic changes that antibiotic resistant strains of bacteria
undergo for survival. In addition to this work, we have scanned over twenty pairings of B. subtilis with strains of Streptomyces and categorized the findings by
morphology and imaging mass spectrometry. One of the interactions reveals a dramatic pattern or antibiotic production and resistance between species. I
anticipate this work will be suitable for publication before December of this year.
We are grateful to the Welch Foundation for funds to stimulate this work. Our forthcoming publications will continue to recognize the contribution
of the Welch Foundation to our research.
WU-PEI SU, E-1070, University of Houston. DIRECT PHASING IN MACROMOLECULAR CRYSTALLOGRAPHY.
We have proposed a new iterative transform method to solve the X-ray phase problem for protein crystals. It is based on the fact that the electron
density is constant in the solvent region. Starting from random phases, the algorithm may generate the correct phases after tens of thousands of iterations of
Fourier transform using only the diffraction data of a native crystal. The success has been demonstrated for several crystals with high solvent content. Some of
them are very large proteins such as the photosynthetic reaction center. As the solvent content approaches 50%, however, the method becomes less effective
and a convergent solution may not be reached within a reasonable amount of computer time.
Before solving this problem in a fundamental way, we have explored our method as an improved molecular replacement method. The conventional
molecular replacement method sometimes runs into problem due to insufficient structural similarity between the template and target proteins. The template
must normally represent a large fraction (usually more than 50%) of the structure and have a core whose atomic coordinates are superimposable within
approximately 1-2 Angstroms root mean square deviation of the target structure. By starting with a template structure instead of a random structure, our
method seems to work for several structures which defy a solution within the conventional molecular replacement method. Compared to some alternate
methods which usually are very expensive and computer intensive as they involve quantum chemical force field calculations, our enhanced molecular
replacement calculations can be carried out on a laptop.
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JEFFREY J. TABOR, C-1856, Rice University. CHARACTERIZING THE LIGAND BINDING PROPERTIES OF BACTERIAL SENSOR
HISTIDINE KINASES FROM THE HUMAN GUT.
Our Welch-supported research project has been very successful this year. First, we have successfully expressed a TCS (BAD_0569/8) from a
bacterium enriched in the obese gut (Bifidobacterium adolescentis) in E. coli and screened it against more than 50 metabolites enriched in the obese gut to
identify that it is activated by L-methionine, which is an obesity biomarker. We have also characterized a poorly understood family of carbohydrate sensing
TCSs (hybrid TCSs, or HTCSs) from Bacteroidetes bacteria that are also enriched in obese gut environments in E. coli, which has never been demonstrated
before. We developed a new method to identify the output promoters regulated by HTCSs by expressing the DNA binding domain of the HTCS in E. coli and
expressing candidate promoters from Bacteroidetes upstream of GFP. We used this method to show, for the first time that the response of the HTCS BT_1754
to fructose is exceptionally sharp (i.e. has a high Hill coefficient). Such a measurement has never been made before, and suggests a possible reason for the
unique evolutionary architecture of HTCSs. We are exploring the origins of this phenomenon and whether it is present in other HTCSs. We are currently
performing more rigorous investigations of BAD_0569/8 sensing, and applying the results above to characterize the input ligands sensed by other TCSs, and
HTCSs enriched in the obese gut. This work will continue to bring us toward our ultimate goals of understanding the biochemistry of these interactions,
understanding host microbe chemical signaling in the gut, and developing new diagnostics and therapeutics for obesity.
UTTAM K. TAMBAR, I-1748, The University of Texas Southwestern Medical Center.
STEREOSELECTIVE ALLYLIC
FUNCTIONALIZATION OF OLEFINS.
The functionalization of unsaturated hydrocarbons with nucleophiles has emerged as an attractive strategy for converting simple starting materials
into more complex and more valuable products with functional groups. Based on our initial proposal, we developed a copper-catalyzed selective allylic
alkylation of unactivated olefins with Grignard reagents to generate internal olefins with high E-selectivity (Figure 1). The transformation is compatible with
several functional groups. In the current budget year, we extended this mode of reactivity to the regioselective and diastereoselective aminoarylation of 1,3dienes (Figure 2). Through this reaction, unactivated dienes are simultaneously functionalized with carbon- and nitrogen-based groups. These results represent
a general platform for the selective functionalization of many classes of unsaturated hydrocarbons.
YIZHI JANE TAO, C-1565, Rice University. CATALYTIC MECHANISM OF ASTROVIRUS RNA REPLICATION.
Human astrovirus (HAstV) is a leading cause of viral diarrhea in infants and young children. It is also associated with other serious presentations
such as nephritis, hepatitis, and encephalitis, although little is known about the mechanistic basis of the disease. The capsid protein (CP) of HAstV is
synthesized as a 90 kDa precursor (VP90) that can be divided into three domains: a highly conserved N-terminal domain, a hypervariable domain, and a highly
acidic C-terminal domain. Maturation of the HAstV requires proteolytic processing of the astrovirus CP at both inside and outside of the host cell. As a
consequence, infectious virion of the astrovirus contains three predominant protein species with molecular weights of approximately 34 (VP34), 27/29
(VP27/29), and 25/26 (VP25/26) kD, respectively. Despite the biomedical significance of HAstV, difficulties with in vitro cell culture and recombinant capsid
production pose serious challenges to detailed structural characterization. In this grant year, we have determined the crystal structure of the HAstV shell
fragment (i.e. aa71-415), which is derived from the highly conserved N-terminal region of VP90. HAstV-shell exists as a monomer and each molecule contains
two domains: an S domain which adopts the typical jelly-roll n-barrel fold and a P1 domain which has the appearance of a squashed β-barrel consisting of six
anti-parallel β-strands.
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Mapping proteolytic cleavage sites for capsid maturation shows that Arg394 and Ala314 are situated in two highly flexible loop regions exposed on
the capsid surface. Further capsid assembly studies using recombinant proteins and negatively staining electron microscopy demonstrated that both fill-length
VP90 (aal -782) and VP70 (aal -647) can form virus-like particles (VLPs), suggesting that the acidic domain is dispensable for capsid formation. Our high
resolution crystal structure of the HAstV-shell has substantially enhanced our understanding of the HAstV capsid assembly/maturation process and has yielded
testable hypotheses as to how virus infectivity is acquired through the proteolytic processing of the capsid. Our work will also have important application in the
development of astrovirus vaccines using stabilized capsids.
JONATHAN R. TERMAN, I-1749, The University of Texas Southwestern Medical Center. CHEMISTRY AND ENZYMOLOGY OF MICAL
FAMILY OXIDOREDUCTASES.
The chemical modification of specific amino acid residues is a critical means to alter the biological activity of proteins. Post-translational
modifications such as the kinase-mediated phosphorylation of amino acids alter the activity of specific proteins in a reversible manner. Recently, the oxidation
of specific amino acids has also become appreciated as another key mechanism in which to modify protein function – but the enzymes that mediate these
oxidation-reduction (Redox) reactions are poorly defined. Interestingly, we have identified a novel family of proteins, the MICALs, whose members are
similar at the amino acid level to Redox enzymes. Our investigations of these proteins over the past few years with the support of the Welch Foundation has
revealed (as described by others) a "...completely new mechanism" and ". . . adds to the list of posttranslational modifications that effect the regulation of
cellular behavior".
Our work using Welch Foundation support also reveals that this new mechanism is reversible - and this is accomplished by a family of enzymes
called MsrBs (also called SeIRs). Specifically, our work reveals that MICAL stereo-specifically oxidizes a polymerized form of the cellular protein actin to
generate actin Met-44-R-sulfoxide and MsrB/SeIR reverses these effects both in vitro and in vivo. Our work is thus the first to discover that the interconversion
of specific Met/Met(R)O residues is a precise means to control protein function, identifying a novel reversible post-translational modification and redox
regulatory system. Now, over the past year, we find that MICAL synergizes with another protein called cofilin to exert its effects. Strikingly, this synergy is
Redox-dependent - in that MICAL oxidizes polymerized actin, which then recruits cofilin, and together their combined effect accelerates both proteins action
by over an order of magnitude. These results identify a new type of biochemical synergy underlying biology.
ISABELL THOMANN, C-1825, Rice University. ANVANCED FEMTOSECOND OPTICAL IN SITU PROBES FOR PHOTOCATALYSIS.
In parallel to instrument development, we have devised, modeled, fabricated and characterized photoelectrodes for solar water splitting, as test
samples for our instrument. Our manuscript "Direct plasmon-driven photoelectrocatalysis" has been accepted for publication in Nano Letters. Further
manuscripts are in preparation: "Photon management in two-dimensional metal dichalcogenides", "Fabrication of MoS 2 nanodisk arrays using nanosphere
lithography", "Alumina template assisted sub-100 nm nanoarray fabrication for direct plasmon-driven photocatalysis". As additional testbed samples we
decided to use nanoparticles in solution, such as MoS 2 . The left figure shows a stimulated Raman scattering (picosecond pump and femtosecond probe) signal
from MoS 2 in ethanol (red) versus pure ethanol (black) at high wavenumbers. We are working to expand the capabilities of our system to detect low
wavenumbers, relevant for many catalytic reactions. Simultaneously, we work on installing a third beam (femtosecond pump). The right figure shows a first
transient absorption signal from toluene between the femtosecond pump and probe beams that we hope to combine with the picosecond pump beam.
RANDOLPH P. THUMMEL, E-0621, University of Houston. 6-5 CHELATORS: A NEW PARADIGM IN POLYDYRIDINE CHEMISTRY.
A series of Ru(II) complexes were prepared involving a tetradentate equatorial ligand and two 4-substituted pyridines as the axial ligands. All the
complexes showed activity towards water oxidation. Investigation of their catalytic behavior and electrochemical properties suggests that they may follow the
same catalytic pathway as the prototype [Ru(dpp)pic 2 ]2+ involving a seven-coordinated [Ru(IV)O] intermediate (dpp = di-(2-pyridyl)- 1,10-phenanthroline, pic
= 4-methylpyridine).
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A series of tetradentate ligands related to ppq (ppq = 8-(1",10"-phenanthrol-2"-yl)-2-(pyrid-2'-yl)quinoline) have been synthesized. Co(II)
complexes were prepared from these ligands and characterized by UV-vis and mass spectroscopy, cyclic voltammetry, and X-ray analysis. The light-driven
H 2 -evolving activity of these Co complexes was evaluated under homogeneous aqueous conditions. Cyclic voltammograms showed a significant catalytic
current for H 2 production in both aqueous buffer and H 2 O/DMF medium. A combined experimental and theoretical study suggests a formal Co(II)-hydride
species as a key intermediate that triggers H 2 generation.
We have discovered that FeC1 3 reacts with ppq to provide a µ-oxo-bridged dimer that is quite stable in aqueous solution and in the presence of
Ce(IV) as a sacrificial oxidant produces oxygen at a very fast rate. We continue our fruitful collaborations with the group of Etsuko Fujita at Brookhaven
National Laboratory and Jacek Waluk at the Polish Academy of Sciences.
CHIN-SEN TING, E-1146, University of Houston. STUDY OF SUPERCONDUCTIVITY AND RELATED SUBJECTS IN STRONGLY
CORRELATED ELECTRON SYSTEMS.
Considering the coexistence of the 2×1 colinear spin-density-wave (SDW) and superconductivity (SC) with the S± pairing symmetry in ironpnictide superconductors like BaFe 2-x Co x As 2 CaFe 2-x Co x As 2 and Ba 1-x K x Fe 2 As 2 , we developed an improved two orbital-model which breaks the symmetry
of the tetragonal point group by lowering it from C 4 to D 2d for the purpose to compare with the angular resolved photoemission experiments. It properly
describes the electronic structures of both electron and hole doped compounds. In order to compare with the experiments we performed a comprehensive
investigation of the evolution of the Fermi surface (FS) topology in the presence of the SDW order as the doping is changed. Based on this model, the pairing
symmetries in heavily electron doped BaFe 2-x Co x As 2 and K y Fe 2 Se 2 have been studied. We find a unified description of the evolution from s±-wave pairing
(2.0 <n<2.4) to d-wave pairing (2.4 <n<2.5) as a function of electron filling with n=2+x and x=y/2.
In the crossover region a novel time-reversal symmetry breaking state with s±+ id pairing symmetry emerges. A real-space study further shows that
when the impurity scattering effects of Co dopants are taken into account in BaFe 2-x CoAs 2 , the superconductivity is completely suppressed for n > 2.4. This
preempts any observation of d-wave pairing in this compound, in contrast to K y Fe 2 Se 2 . We also examined the phase diagram of the phosphorous (P)-doped
BaFe 2 (As 1-x P) 2 compound as a function of x by using the lattice Bogoliubov-de-Genes equations, and the magnetic ground state of superconducting Eu(Fe 1x Ir x ) 2 As 2 (x = 0.12) by the first principle calculations. These results are compared successfully with experiments. In addition, we studied several related
subjects, such as the possible Z 2 topological order in FeSe based superconductors, the effect of nearest neighboring Coulomb interactions on the spinpolarized-current order in bilayer graphene, and the interaction driven quantum phase transition in systems with fractional quantum Hall effect.
FRANK K. TITTEL, C-0586, Rice University. APPLICATION OF MID-INFRARED QUANTUM CASCADE AND DIODE LASERS TO
HIGH-PRECISION ATMOSPHERIC TRACE GAS MONITORING.
During this grant year we concentrated our efforts on three projects that involve QCL based sensor systems suitable for high precision atmospheric
trace gas monitoring.
Simultaneous atmospheric nitrous oxide, methane and water vapor detection using a continuous wave (CW), distributed feedback (DFB) quantum
cascade laser (QCL) based absorption sensor system was demonstrated. A 7.73-µm CW, DFB QCL with its wavelength scanned over a spectral range of
1296.9-1297.6 cm-1 was used to simultaneously target three neighboring strong absorption lines, N 2 O at 1297.05 cm-1, CH 4 at 1297.486 cm-1 , and H 2 O at
1297.184 cm-1 . Minimum detection limits of 1.7 ppb for N 2 O, 8.5 ppb for CH 4 , and 11 ppm for H 2 O were achieved with a 2-s integration time for individual
gas detection.
The recent development of long wavelength QCLs made it feasible to use the quartz enhanced photoacoustic spectroscopy (QEPAS) technique in
the THz spectral range by employing a custom-made quartz tuning forks (QTF) with a sufficiently large space separation between the two QTF prongs to allow
optimized THz radiation beam focusing, thereby reaching a detection sensitivity level comparable with the best results reported in the mid-IR.
Moreover, an innovative spectroscopic technique, called I-QEPAS was recently demonstrated and potentially may lead to the realization of sensors
with ppq detection limit. The I-QEPAS method has been used to detect CO 2 , reaching a sensitivity of 230 ppt with 10 s averaging time and a corresponding
normalized noise equivalent absorption of 2.5 × 10-10 Wcm-1/Hz1/2. Furthermore, a single-QCL based absorption sensor for the simultaneous detection of
atmospheric CH 4 and N 2 O at ~7.8 µm using a novel compact multi-pass gas cell was demonstrated.
ZACHARY J. TONZETICH, AX-1772, The University of Texas at San Antonio. FUNDAMENTAL COORDINATION CHEMISTRY OF
BIOLOGICALLY RELEVANT SMALL MOLECULES.
We have made significant progress over the last year in understanding the reactivity and structure of transition metal compounds containing small
sulfur-based ligands. In work with synthetic iron(II) hemes, we have quantified the binding affinity of the hydrosulfide ion (HSˉ) to several different mesosubstituted porphyrinates. For the prototypical tetraphenylporphyrin (TPP), the binding constant of HSˉ to iron(II) in THF was measured at logK a = 5.3. We
have also structurally characterized the [FeII(SH)(TPP)]ˉ complex as its tetrabutyl ammonium salt and recorded the first ever electrochemical data on such a
compound. Our findings demonstrate that the binding affinity of hydrosulfide to iron(II) hemes varies in response to the electronic characteristics of the
porphyrinate ligand. More electron-withdrawing porphyrinates were found to lead to stronger binding, so much so that an unprecedented hydrosulfide-bridged
species, [Fe 2 (µ-SH)(F 8 TPP) 2 ]ˉ, was detected with the fluorinated TPP ligand. Correspondingly, use of more electron-donating porphyrinates such as
tetramesitylporphyrin lead to weaker binding. In addition to the binding studies, we have also examined the reactivity of [Fe(SH)(TPP)]ˉ with the biologically
relevant molecules NO, O 2 , and 1,2-dimethylimidazole. These studies demonstrated that HSˉ is readily displaced by NO but not by imidazole.
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One-electron oxidation of [Fe(SH)(TPP)]ˉ produces the unstable iron(III) hydrosulfide complex, which we have studied previously. In tandem to
our work with iron(II), we have also investigated the chemistry of gallium(III) porphryinates with sulfur-based ligands. Gallium(III) has a very similar ionic
radius to iron(III) and is therefore a good structural analog for its complexes. We have succeeded in synthesizing the first examples of Ga(III) porphyrinates
containing hydrosulfide, ethane thiolate, and benzene thiolate ligands. We have also obtained the crystal structure of [Ga(SH)(TPP)], which is the first
structural model for the putative [FeIII(SH)(TPP)] species.
THOMAS M. TRUSKETT, F-1696, The University of Texas at Austin. LIQUIDS NEAR INTERFACES: SINGLE-MOLECULE AND
COLLECTIVE DYNAMICS.
We completed research this year that provides insights into the structure and dynamics of molecular liquid and complex fluid systems (e.g.,
nanoparticle and colloidal suspensions) where interfaces play an important role. In two related studies, we used novel computational "inverse" methods to
design simple, interacting particle systems to assemble into targeted structures (e.g., diamond or simple cubic lattices in 3d; square and honeycomb lattices in
2d). A third investigation introduced a new statistical mechanical approach for detecting and quantifying real-space clustering in colloidal or molecular fluids
based on Fourier-space data from the experimental static structure factor (i.e., pair correlations). Two more studies used a Fokker-Planck equation-based
approach to characterize and understand the relationship between position-dependent dynamics and inhomogeneous structure in complex fluids: one focusing
on dynamics in the solvation shell of a tagged, diffusing particle and the other examining dynamics in solvation shells adjacent to rigid confining boundaries.
The differences in the behaviors of equilibrium and supercooled fluid states were also studied. Other investigations explored how to design novel
dispersants for stabilization of oil-in-water dispersions and foams, e.g., using "grafted through" polymer-functionalized iron-oxide nanoparticle clusters. To
understand how the various dispersants perform under conditions relevant for deep-sea oil release, the mechanism of droplet formation was experimentally
characterized as a function of dispersant type, concentration, and jet velocity. Finally, new web-based statistical mechanical tools–which use novel liquid-state
theories that our group recently developed–were introduced for designing colloidal interactions to achieve targeted properties.
FRANCIS T.F. TSAI, Q-1530, Baylor College of Medicine. STRUCTURAL AND MECHANISTIC STUDIES OF ATP-DRIVEN PROTEIN
MACHINES.
The heat-shock protein of 90-kDa (Hsp90) is an evolutionary conserved, ATP-dependent molecular chaperone essential for the folding of a vast
majority of signaling and tumor promoting proteins. It is known that Hsp90 is a homo-dimer adopting different three-dimensional structures: a wide-open, Vshaped conformation in the apo state, and a closed dimer when ATP is bound. Despite the wealth of structural and biochemical data, it remains unclear how
Hsp90 senses the bound nucleotide and facilitates dimer closure. To address this issue, we determined the atomic structures of the N-domain of mitochondrial
Hsp90 (mtHsp90N) required for nucleotide binding in the nucleotide-free and ADPNP-bound state at 1.85 Å and 1.82 Å resolution, respectively.
Unexpectedly, nucleotide-free mtHsp90 N forms a previously unobserved coiled-coil dimer in the crystal, as does intact mtHsp90 in solution, revealing a novel
intermediate conformation that could precede dimer closure. Strikingly, in the absence of nucleotide, mtHsp90 exists in an autoinhibited state that is relieved
by ATP. We find that ATP binding results in a dramatic change in local structure leading to the formation of a closed-state dimer essential for protein folding.
Our results challenge the prevailing view of the Hsp90 conformational cycle, and suggest a mechanism how ATP binding-induced changes in local structure
effect globally Hsp90 conformation critical to its chaperone function.
BENJAMIN P. TU, I-1797, The University of Texas Southwestern Medical Center. SELECTIVE REGULATION OF AUTOPHAGY BY
METABOLIC STATE.
Using prototrophic strains of yeast, we discovered when cells are switched from a rich to minimal culture media that is still fully capable of
supporting growth, they induce autophagy as a means of cellular homeostasis. Autophagy induced under these conditions is specifically dependent on a
conserved complex of three proteins, Iml1p, Npr2p, and Npr3p. The human ortholog of Npr2p lies in a genomic region that is frequently deleted in cancers,
and has been described as a tumor suppressor. Notably, yeast npr2∆ mutants exhibit dysregulated growth reminiscent of cancer and recent studies place the
Npr2-containing complex (also known as GATOR1) as an upstream negative regulator of TORC1. In the past year, we have investigated the metabolic
properties of npr2∆ mutants to learn what TORC1 is doing to cellular metabolism. We determined that Npr2-deficient cells exhibit a metabolic state that is
very distinct from WT cells. Instead of accumulating glutamine, npr2∆ cells consumed substantial amounts of glutamine to satisfy their demands for nitrogen,
and maintained high S-adenosylmethionine (SAM) concentrations to fuel growth. Moreover, in normal cells, methionine addition stimulated glutamine
consumption for biosynthesis of nitrogenous metabolites, showing how a sulfur amino acid cue is integrated with nitrogen utilization. These data reveal the
metabolic basis by which the Npr2-complex regulates homeostasis and demonstrate a key function for TORC1 in regulating the synthesis and utilization of
glutamine as a nitrogen source. Collectively, over the funding period we have shown that methionine and SAM constitute a key gauge of cellular metabolic
state and amino acid sufficiency. This discovery has significant implications for our understanding of the regulation of cell growth and lifespan by amino acids.
We will continue to investigate the role of Npr2 in the regulation of cell growth, metabolism, and signaling under different nutritional contexts.
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ADAM R. URBACH, W-1640, Trinity University. PROTEIN RECOGNITION AND LABELING VIA SUPRAMOLECULAR PROTEASE
INHIBITION.
(1) The discovery of the highest affinity synthetic receptor-peptide complex (cucurbit[8]uril•Tyr-Leu-Ala, 7nM) was published in JACS and
highlighted as a JACS Spotlight article and as a Science Concentrate in C&E News. (2) The development of a resin coated with cucurbit[7]uril (Q7) groups and
used for isolating native proteins from serum was completed and submitted. (3) We found that conjugating tetramethyl rhodamine to Q7 improves solubility
and decreases nonspecific adsorption. Guest binding to the conjugate (Q7R) induces an increase in visible absorbance and a decrease in fluorescence intensity
and fluorescence lifetime, and thus Q7R can be a turn-on or turn-off sensor and a probe for fluorescence lifetime imaging. Binding affinities to Q7R and to Q7
are identical across the nM to uM range of dissociation constants, and guest binding can be sensed at low nM concentrations. (4) We found that Q7-binding
enhances the mass spectrometry signal of peptides in general and can increase the coverage of peptide sequencing obtained via collision-induced dissociation
(tandem MS-MS).
KOSAKU UYEDA, I-1720, The University of Texas Southwestern Medical Center. BIOCHEMICAL MECHANISM OF THE GLUCOSE
SENSING AND REGULATION OF ChREBP ACTIVITY.
ChREBP-dependent gene transcription is regulated by ChREBP trafficking between nucleus and cytoplasm by altered efficiency of ChREBP
binding to carbohydrate responsive elements in target genes. The N terminal region of ChREBP (amino acids 1-250) of ChREBP is responsible for the glucose
sensing and nuclear/cytosol localization of ChREBP. 14-3-3 proteins form a heterodimer with ChREBP and play important roles in the nuclear/cytosol
trafficking of ChREBP. Recently we discovered certain metabolites in liver play critical roles in the trafficking, and we demonstrated that ketones in the liver
play dual roles in activation of ChREBP export and inhibition of import. More recently we found that AMP also serves the similar role in the regulation but the
biochemical mechanisms are different from the usual mechanism of AMP activation of AMPK. In contrast, AMP stimulates -14-3-3 heterodimer formation by
binding directly to ChREBP and inhibits the nuclear localization of ChREBP in rat liver fed with a high fat diet. We will continue to investigate the
mechanisms of glucose sensing at the molecular level using X-ray crystallography.
AMBRO VAN HOOF, AU-1773, The University of Texas Health Science Center at Houston. EXOSOME ACTIVATION BY THE ATPASE
AND POLY(A) POLYMERASE ACTIVITY OF THE TRAMP COMPLEX.
We proposed to characterized how these two subunits interact to form the TRAMP complex, disrupt the interaction and finally characterize the
functional consequences of this interaction. We have completed large parts of this project. Specifically, using in vivo and in vitro approaches we have shown
that a 20 amino acid peptide of the poly(A) polymerase is required and sufficient for interaction with the ATPase both in vitro and in vivo. Furthermore, we
have shown that disrupting this interaction has no effect on growth and only modest effects on TRAMP function. During year three we studied the effect of
disrupting this interaction on specific RNA processing and degradation events, by Northern blotting and qrt-PCR.
During the no-cost extension period of this project we have completed the confirmation that specific snoRNA processing events are affected when
the assembly of TRAMP is disrupted. To more globally analyze the effect on TRAMP and exosome dependent RNA processing events, we analyzed RNA
from our mutant and wild-type strains by transcriptome sequencing. We just received the data and are still in the process of analyzing it, but preliminary
analyses indicate that the most strongly upregulated transcripts in the TRAMP assembly mutant are dominated by the known TRAMP substrates, rRNA and
snoRNA.
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YIHONG WAN, I-1751, The University of Texas Southwestern Medical Center. BIOCHEMICAL CHARACTERIZATION OF PAFAH
REGULATION BY MACROPHAGE VLDLR.
During the second year of our studies supported by the Welch Foundation, my laboratory has further investigated the cellular and biochemical
mechanisms for how maternal VLDLR regulates milk PAFAH levels and prevents neonatal inflammation. In addition to characterizing how Reelin and Dab2
mediate VLDLR regulation of PAFAH expression, we have found that the expression of HMG CoA reductase is elevated in the VLDLR-/- lactating mammary
gland compared to WT control gland. In accordance to this observation, LC-MS analyses show that the levels of cholesterol precursors in the mevalonate
pathway are increased in the milk from VLDLR-/- moms. These findings suggest that novel cholesterol-related factors may contribute to VLDLR regulation of
macrophage function and milk immunity. We have also found that VLDLR functions crosstalk with mTOR signaling. Moreover, our investigations of
VLDLR- and PPARγ-deficient mice have inspired us to identify additional factors, both maternal and neonatal, that serve as key regulators of the milk-neonate
axis to prevent neonatal inflammation.
Using neonatal alopecia as visual readout, we have identified maternal factors such as the adipokine adiponectin as an important regulator of milk
quality (Endocrinology, 2015), as well as offspring factors such as the critical mitochondrial complex I subunit NADH: ubiquinone oxidoreductase iron-sulfur
protein 4 (Ndufs4) as an important regulator of the postnatal metabolic adaptation to the normal milk from WT mothers (Cell Metabolism, 2014). By
combining in vivo mouse genetic and pharmacological models, in vitro cell-based assays, and biochemical analyses such as metabolomics profiling, our future
investigations supported by the Welch foundation will further enhance our understanding of the metabolic control of lactation and biochemical regulation of
inflammation.
JIN WANG, Q-1798, Baylor College of Medicine. PLASMON ASSISTED PHOTONANOMEDICINES FOR CANCER THERAPIES.
The ultimate goal is to advance current drug delivery technology and improve cancer therapies. With the Welch support, we are developing new
drug delivery strategies based on new chemistry and plasmon effect.
We reported a fabrication strategy for monodisperse nanoparticles with 15, 23, or 30 nm in diameter. This part of work has been published in J. Am.
Chem. Soc., 2014, 136, 234-240. We now discovered that poly-ethylene-glycol brush polymers with a high molecular weight (over 70 kDa) can achieve very
long circulation up to a week without significant clearance. This discovery is very important for drug and gene delivery because short circulation time hinders
the tumor accumulation of nanoparticles. Currently, we are varying the molecular weight of the brush polymers and measure the pharmacokinetics of the
polymers in vivo. We will report our discovery in the next a few months.
Following our previous work on thioesters based "reductive" responsive chemistry for drug delivery (J. Am. Chem, Soc., 2013, 135, 10938-10941),
we also developed a series of retro-Michael addition based chemistry for controlled drug release. In addition, based on this retro-Michael addition chemistry,
we developed the first quantitative fluorescent probe for glutathione (GSH) imaging in living cells (ACS Chemical Biology, 2015, 10, 864-874). In our ongoing
work, we significantly improved the reaction kinetics of the GSH probe. We have developed the first probe that can quantitatively monitor GSH dynamics in
real-time. With this novel GSH probe, we observed how the growth factor stimulation changes the intracellular distribution of GSH. We believe this novel
GSH probe will significantly advance our understanding of GSH related biology. This part of work will be submitted for publication in a few weeks.
QINGHUA WANG, Q-1829, Baylor College of Medicine. CHEMICAL MECHANISMS OF COORDINATED EPIGENETIC REGULATIONS
IN CELLS.
PcG and TrxG are master epigenetic regulators that catalyze trimethylation of histone 3 lysine 27 and lysine 4, respectively, to mark the
corresponding genes for transcriptional repression or activation. Without DNA-binding proteins within them, these large protein complexes are believed to
utilize DNA-binding transcription factors for their recruitment to thousands of target genes in mammalian genomes. However, the mechanisms by which
DNA-binding transcription factors coordinate the binding of PcG and TrxG remained very poorly understood. Therefore, structural and functional studies of
ZH, a novel DNA-binding transcription factor newly discovered and characterized in our group, with its DNA recognition motifs, or its binding partners within
the PcG and TrxG complexes will reveal new insights into the coordinated epigenetic regulations that is critical to so many fundamental biological processes.
In the past year, in order to obtain phase information for the ZH-F1-DNA complex for which we have previously collected X-ray diffraction data to
2.85 Å, we focused on growing heavy-atom derivatives. We have succeeded in collecting X-ray diffraction data for selenium-derived ZH-F1-DNA crystals.
We are currently working on solving the phase problem for the ZH-F1 -DNA complex. Furthermore, we have obtained good-size crystals of ZH with EED in
PcG or WDR5 in TrxG and X-ray diffraction data will be collected soon.
YUHONG WANG, E-1721, University of Houston. THE KINETICS AND CONFORMATIONAL CHANGES DURING THE PEPTIDYL
1. We reported a new concept and method to analyze the single molecule FRET data of a ribosome system. The main results are: 1. based on a
hierarchic concept, multiple ribosome subpopulations are identified. 2. The subpopulations are self-identified via the cross-correlation analysis of the FRET
histogram profiles. 3. The major ribosome subpopulations exchange to each other with a certain pattern, indicating some correlations among the motions of the
tRNAs and the ribosomal components.
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2. We have developed an assay based on force-induced remnant magnetization spectroscopy (FIRMS) that unambiguously resolves the ribosome's
positions on nine consecutive nucleotides during three cycles of translocation. We reveal that both -1" and "-2" frameshiftings occur with high efficiencies on a
slippery sequence without a secondary structure. Our results suggest that ribosomal frameshifting may occur more frequently than it had been studied to, more
complicated than the current one-step mechanism, and may be biased by both the downstream tRNA and possibly the mechanical force by EF-G.
3. We have measured the dissociation forces of biotin-streptavidin multivalent bonds of different orders, and subsequently reveal the wellcontrolled formation of double-, triple-, and higher-order multivalent bonds. These experiments demonstrated that the force spectra provided by FIRMS can be
a general method for studying noncovalent bonds of different orders and types, analogous to the IR spectra for covalent bonds.
ZHIGAO WANG, I-1827 The University of Texas Southwestern Medical Center. BIOCHEMICAL IDENTIFICATION OF PROTEASES
INVOLVED IN NECROTIC CELL DEATH.
There are a total of 13 serpin proteins identified in humans. Among them, serpin B8 and serpin B13 have significant cell death blocking activity
after overexpression. Toward the first aim, previously we used tandem immunoprecipitation to identify Kallikrein-Related Peptidase 15 (KLK15) that
specifically conjugated to serpin B13 after necrosis induction. We did siRNA knockdown of endogenous KLK15 and found that necrosis was not significantly
affected. It suggests that KLK15 might not play important role in necrosis execution or other proteases perform redundant function such as KLK15. Currently
we are continuing to study the effect of tandem immunoprecipitation using serpin B8 as bait. It is possible that blocking proteases conjugated by both serpin
B8 and B13 will be able to protect cells from necrotic cell death.
Toward the second aim, we tried different protocols to separate intact mitochondria to be used as substrate for protease activity assay. However, we
were unable to eliminate lysosome contamination, which produced a significant amount of background activity that prevented further development. Currently
we have transferred our effort to assay the leakage of lysosomes during necrotic cell death. Basically cells were loaded with FITC labelled 10KDa dextran
beads. During necrosis, the green beads were observed to leak out the lysosome and dispersed into cytosol. For in vitro assay, lysosomes loaded with FITClabelled beads were isolated from the cells and were used as substrate to incubate with cell lysates. The activity in the lysates that causes lysosome leakage will
be further pursued. The leaked beads would be detected by a sandwich ELISA assay where anti-dextran antibody is coated on the plate and anti-FITC antibody
will be used to detect FITC-beads bound to the plate. Currently the assay is sensitive enough to detect 0.5ng free FITC-beads. We are testing the cell lysates
now to determine if necrotic lysates produces significantly higher activity than the control lysate.
CORAN WATANABE, A-1828, Texas A&M University. STREPTOMYCES SAHACHIROI: A RICH TREASURE TROVE OF UNIQUE
BIOSYNTHETIC REACTIONS.
A DTNB (5,5'-dithio-2-nitrobenzoic acid, Ellman's reagent) assay was developed to quantitatively examine the hydrolytic ability of AziG and its
respective mutants (E57A, S58A, S61A) with the PKS, AziB and its mutant (S1702A). DTNB allows for the detection of released free thiol by monitoring the
progress of the reaction spectrophotometrically at 412 nm. The kinetics were measured for each. A manuscript is in preparation to detail the unusual chemistry
displayed by this PKS and AziG. Autoradiographic analysis and protein mass spec experiments are currently underway to evaluate the mechanism of the ring
expansion and cyclization reaction as mediated by AziB/AziG.
The biosynthesis of the azabicyclic ring system is a complex process involving at least 14 enzymatic steps. We have used labeling studies,
biochemical analysis, and gene disruption experiments that identify glutamic acid as the key precursor to the azabicycle. AziC2, a glutamate Nacetyltransferase initiates the biosynthetic process serving as a protection step (submitted). We have also demonstrated the first reconstitution of Nacetylglutamine semialdehyde by AziC3/C4 (accepted).
LAUREN J. WEBB, F-1722, The University of Texas at Austin. THE PHYSICAL CHEMISTRY OF BIOLOGICAL INTERFACES.
Over the past year, we have made significant progress towards our research objectives. I highlight three achievements.
1) We combined a new data set of VSE spectroscopy of nitrile probes placed on the downstream effector Raf docked with WT Ras with previously
published data of the downstream effector Ral to generate and publish a comprehensive experimental map of the Ras-effector interface. We were able to
demonstrate that a 35º tilt angle in the docking geometry of Ras-Raf versus Ras-Ral is the result of interfacial conservation of electrostatic fields, not structural
factors such as salt bridges. This docking tilt was first observed nearly twenty years ago and its cause has been the subject of significant speculation; our work
has significantly clarified an important issue in GTPase binding, and allows us to predict the geometry of additional GTPase-effector complexes (Walker,
Phys. Chem. Chem. Phys. 2014).
2) We have initiated a highly productive collaboration studying lipid membrane structure and dynamics with Dr. Ron Elber (supported by the
Welch Foundation). We have shown that molecular dynamics simulations of membrane-intercalated helices carrying artificial vibrational probes qualitatively
replicates electrostatics measurements (Shrestha, J. Phys. Chem. B 2015). We are now adding important molecules such as cholesterol and other sterols to our
membrane system to measure the effect on noncovalent membrane organization.
3) In further efforts with the Elber laboratory, we have used fluorescence spectroscopy to study rates of membrane permeation by small peptides.
We have discovered that positively-charged peptides permeate the membrane at significantly higher rates than neutral or negative species (Cardenas, J. Phys.
Chem. B 2015). The mechanism for this discrimination is now the subject of a significant experimental/computational joint effort between our two laboratories.
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R. BRUCE WEISMAN, C-0807, Rice University. PHOTOSTUDIES OF CARBON NANOSTRUCTURES.
Our most significant progress during this period has been in the development of Variance Spectroscopy, a new type of fluorescence fluctuation
spectroscopy that is intended for use with structurally polydisperse nanoparticle samples. Methods of bulk spectroscopy normally probe such large numbers of
particles that they cannot detect spatial or temporal signal variations reflecting the granularity of matter. However, one can interrogate very small volumes of
dilute samples in order to capture fluctuations in the number of particles and deduce particle concentrations and diffusional mobilities. To date, these
fluctuation methods have measured changes in total fluorescence intensity but obtain little or no information in the wavelength regime. However, samples of
single-walled carbon nanotubes and other artificial nanomaterials often display complex optical spectra reflecting their variety of particle sizes and structures.
Spectral analysis of statistical intensity fluctuations is therefore valuable for studying such samples. We have built special instrumentation that efficiently
captures full short-wave IR emission spectra from thousands of small spatial regions in dilute bulk liquid samples. The set of spectra is then statistically
analyzed at each wavelength to obtain mean and variance spectra. These give valuable information for sample characterization: the abundances and emissive
efficiencies of different structural species in the sample. From the dataset we also calculate the correlations in intensity variations at different wavelengths to
generate two-dimensional covariance maps. Profiles in these maps show the emission spectra of individual subpopulations, allowing complex spectral
superpositions to be cleanly disentangled into homogeneous components. Finally, the covariance data reveal subtle nanotube aggregation processes that have
not previously been observed. We are optimistic that variance spectroscopy will soon become a broadly useful new tool for nanoparticle research.
KENNETH D. WESTOVER, I-1829, The University of Texas Southwestern Medical Center. CHARACTERIZATION OF COVALENT K-RAS
INHIBITORS.
1. We characterized a panel of the most common KRAS mutant isoforms. We did this because the distribution of specific mutations across cancers
and the differential responses of patients with specific KRAS mutations in therapeutic clinical trials suggest that different KRAS mutations have unique
biochemical behaviors. To further explain these high-level clinical differences and to explore potential therapeutic strategies for specific KRAS isoforms, we
characterized the most common KRAS mutants biochemically for substrate binding kinetics, intrinsic and GTPase-activating protein (GAP) stimulated GTPase
activities and interactions with the RAS effector, RAF kinase. Of note, KRAS G13D shows rapid nucleotide exchange kinetics compared to other mutants
analyzed. This property can be explained by changes in the electrostatic charge distribution of the active site induced by the G13D mutation as shown by x-ray
crystallography. High resolution x-ray structures are also provided for the GDP bound forms of KRAS G12V, G12R and Q61L and reveal additional insight.
Overall, the structural data and measurements, obtained herein, indicate that measurable biochemical properties provide clues for identifying KRAS-driven
tumors that preferentially signal through RAF. Implications: Biochemical profiling and subclassification of KRAS-driven cancers will enable the rational
selection of therapies targeting specific KRAS isoforms or specific RAS effectors.
2. We developed an AlphaScreen (Perkin Elmer)-based assay that enables high-throughput screening for new GTP-competitive inhibitors of KRAS
G12C that are more chemically accessible and pharmacologically favorable than our current lead KRAS G12C inhibitor, SML-8-73-1.
STEVEN E. WHEELER, A-1775, Texas A&M Unviersity. HARNESSING THE POWER OF NON-COVALENT INTERACTIONS FOR
ORGANOCATALYSIS.
We have made progress quantifying the role of non-covalent interactions in organocatalysis and using this knowledge to design more effective
organocatalysts. In particular, we have continued to make advances in understanding stereoselectivity in transition-metal free asymmetric alkylation of
aromatic aldehydes. We have shown that the stereoselectivity of these reactions arises from non-covalent electrostatic interactions within the chiral
environment of a hexacoordinate silicon intermediate. Furthermore, we have shown that these interactions can be harnessed to design more effective catalysts
for these transformations. This depends on our recently developed computer code (AARON), which enables the automated computational prediction of the
stereoselectivities of bidentate Lewis-base catalyzed alkylation reactions. AARON has allowed us to examine the origin of stereoselectivity in an
unprecedented number of asymmetric reactions and to rationally design new organocatalysts for these reactions. Upon experimental verification (pending), this
will be the first clear demonstration of the de novo computational design of asymmetric organocatalysts. Perhaps the most exciting aspect of this work is that it
has been largely driven by the work of extremely talented undergraduate co-workers (Rooks, Haas, Porterfield, and Doney). We have also made progress
unraveling the origin of stereoselectivity in chiral Brønsted-acid catalyzed reactions. In particular, we recently studied the first enantioselective catalytic
Fischer indole reaction, showing that the stereoselectivity of these reactions hinges on the competition among hydrogen bonding, CH/п interactions, and пstacking interactions in the stereocontrolling transition state. These results are informing our efforts to design more effective Brønsted-acid catalysts for
asymmetric reactions in collaboration with Benjamin List.
ROBERT L. WHETTEN, AX-1857, The University of Texas at San Antonio. CLUSTERS AS MOLECULAR SURFACES: MODIFICATION
OF SELECTED NOBLE-METAL THIOLATES.
During this initial year of the project, we have achieved progress on several parallel fronts:
(a) Analysis of complex mixtures of protected noble-metal clusters by in-line HPLC-ESI-MS. This is a major advance or accomplishment, as one is
able to span the entire (m/z)-range of relevance (mass 5 – 40 kDa), with extraordinary high sensitivity and resolution, employing just a few micrograms of
clusters, per chromatogram. This is a key enabling method, which will facilitate all the surface-modification work to follow. The proof-of-principle manuscript,
documenting the rapid separation and detection of seven (7) major species ranging from Au 25 to Au 144 clusters, will be submitted shortly, and list the Welch
Foundation as a major supporter of this key work.
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(b) Monitoring of thiolate-exchange reactions of the Au 144 (SR) 60 clusters, using methods including electrospray mass-spectrometry (ESI-MS).
Native phenyl-ethane thiolate protected gold clusters, including those of (majority) Au 144 and minority species Au 137 and Au 130 , were subjected to reaction
conditions with a second thiol(ate), namely captamine, allowing for exchange reactions to proceed. The exchange products were detected with excellent
sensitivity and resolution by the advanced ESI-MS methods developed at UTSA by Dr. David Black and the PI.
(c) New and improved varieties of protected noble-metal clusters have been generated and characterized at an advanced level, including copperdoped gold-thiolate clusters (cf. the publication list) and aqueous-phase clusters. Also proceeding are analyses of remarkable new clusters from other
laboratories (to be reported).
MICHAEL A. WHITE, I-1414, The University of Texas Southwestern Medical Center. ANALYSIS OF THE FUNCTIONAL SIGNIFICANCE
OF COMPLEX/PROTEIN INTERACTIONS.
The major advance I would like to select to describe this year is mechanistic work with important translational implications that was developed
from our FuSiOn resource: Modern cancer treatment employs many effective chemotherapeutic agents originally discovered from natural sources. However, a
significant challenge currently confronting clinical application is balancing systemic toxicity risk with therapeutic benefit. The cyclic depsipeptide didemnin B,
originally isolated from marine tunicates, has demonstrated impressive anti-cancer activity in preclinical models. Clinical use has been approved but is limited
by sparse patient responses combined with toxicity risk and an unclear mechanism of action. From a broad-scale effort to match natural products to their
cellular activities, we discovered that didemnin B is a potent activator of mTORC1. Mechanistic follow-up demonstrated that translational inhibition is
sufficient to explain activation of mTORC1 by didemnin B, but insufficient to explain the rapid and wholesale apoptotic cell death elicited by didemnin B in
sensitive cancer cell lines. Importantly, we find that the mechanism through which didemnin B kills cancer cells is through dual inhibition of PPT1 and the
translational elongation complex. Furthermore, empirical discovery of a small panel of exceptional responders to didemnin B allowed generation of a
regularized regression model to extract a sparse-feature genetic biomarker capable of predicting sensitivity to didemnin B. This may facilitate patient selection
that could enhance and expand therapeutic application of didemnin B against neoplastic disease.
CHRISTIAN P. WHITMAN, F-1334, The University of Texas at Austin. STRUCTURE FUNCTION RELATIONSHIPS IN ENZYMES.
The bacterial pathways for the degradation of mono and polycyclic aromatic hydrocarbons (PAHs) are rich in chemical, mechanistic, structural, and
evolutionary questions. There is a significant body of literature on PAH degradation, but the actual substrates and products for many enzymes have never been
identified and many proposed activities have never been confirmed because the substrates are not available and the enzymes have not been isolated. This is
particularly true for high molecular weight PAHs (e.g., fluoranthene and pyrene). In one major pathway for the microbial degradation of PAHs, ring fission
produces a ring-opened species that undergoes a non-enzymatic cyclization event. An isomerase opens the ring and catalyzes a cis to trans double bond
isomerization. The resulting product is the substrate for a hydratase/aldolase, which catalyzes the addition of water to the double bond of an α,β-unsaturated
ketone, followed by a retro-aldol cleavage. The hydratase/aldolase in the naphthalene pathway (designated NahE) and two putative hydratase/aldolases in the
phenanthrene pathway (PhdG and PhdJ) have been cloned, expressed, and purified. The three reactions proceed through a Schiff base mechanism using a
conserved lysine residue (e.g., Lys-183 in NahE). Apo and liganded structures identified other potential catalytic residues as well as residues that might
contribute to the individual specificities of these hydratase/aldolases. The roles of these residues are under investigation by mutagenesis. Finally, kinetic and
NMR studies following the NahE-catalyzed reaction show that it is more complex than previously thought and that the ortho substituent is a key player in the
complexity. The complexity is due to the presence of multiple species.
KENTON H. WHITMIRE, C-0976, Rice University. THE CHEMISTRY OF NANOMOLECULES.
A paper reporting thirteen new PhBi(O 2 CR) 2 from the reaction of BiPh 3 with aromatic RCO 2 H in a variety of solvents has been published online.
Despite the simple formulation, a wide variety of structural types was observed including solvated monomers, dimers and polymers. The dimeric structures
were formed either via linkages between Bi and substituents on the aromatic rings of adjacent molecules or via sharing of the carboxylate oxygen atoms. In the
latter cases, both solvated and unsolvated cis and trans forms were discovered. This reaction carried out in xylene yielded Bi(O 2 CC 6 H 4 -2-OH) 3 (H 2 O), which
was surprising given the well-known tendency for bismuth salicylate to undergo hydrolysis to give bismuth oxo clusters. In new directions, we have discovered
that the reaction of BiPh 3 with CF 3 CO 2 H and Co(acac) 3 results in the formation of [Co(H 2 O) 6 ] 3 [Bi 6 (µ 3 -O) 6 (η2,µ-O 2 CCF 3 ) 12 ], while treatment of bismuth
oxide with CF 3 CO 2 H has produced the anionic oxo cluster [Co(H 2 O) 4 (NCMe) 2 ] [Bi 4 (µ 3 -O) 2 (O 2 CF 3 ) 10 ] which is structurally similar to our previously
reported Bi 4 (µ 3 -O) 2 (O 2 CC 6 H 4 -2-OH) 8 . A collaboration with the group of Professor Naomi Halas has resulted in the publication in Nano Letters concerning
the synthesis and shape control of metallic Al nanocrystals. A review article with former postdoctoral coworker Vitalie Stavila on titanium fluoride compounds
has also been published.
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KATHERINE A. WILLETS, F-1699, The University of Texas at Austin. CHARACTERIZING SITE-SPECIFIC LIGAND BINDING ON
METAL NANOPARTICLE CONJUGATES BY HIGH RESOLUTION FAR-FIELD OPTICAL MICROSCOPY.
Super-resolution fluorescence imaging was used to identify the location of fluorescently-labeled DNA bound to the surface of gold nanorods. In
super-resolution imaging, each fluorescent tag on the surface is activated individually and its position determined using a 2-dimensional Gaussian fit. By
probing all of the fluorophores on the surface one at a time, the shape and orientation of single gold nanorods is reconstructed, simply by mapping the positions
of the labeled ligands bound to the nanorod surface. In previous work, we found that while the shape and orientation of the underlying nanorod substrate was
reproduced, the size was always under-estimated. To understand this result, several hypotheses were tested including a new choice of fitting model, a new
fluorophore tag, fluorophore concentration, and longer DNA linkers to space the fluorescent molecules further from the nanorod surface. In all cases, the same
result was obtained: the shape and orientation of the underlying nanorod was reproduced with high fidelity, but the size was still underestimated. A second
system in which aptamers were attached to the DNA and captured dye molecules diffusing in solution was also tested to determine if the photophysics of the
attached dye were responsible for the size under-estimation. In these experiments, even the shape of the nanorod was rarely reconstructed. Current experiments
are focused on the possibility of long-range (>10 nm) plasmon coupling effects, which impact the reconstructed images based on the super-position of freespace emission from the dye and plasmon-coupled emission centroids.
C. GRANT WILSON, F-1830, The University of Texas at Austin. PORGRAMMED SELF-ASSEMBLY OF NANOSTRUCTURES.
A process was demonstrated that produces lithographically-printable microscale polymer particles with dimensions in the sub-10 µm regime. These
parallelepipeds were designed to self-assemble into preprogrammed 3D shapes using single strand DNA (ss-DNA) hybridization as the associative force. Each
of the unit processes required to achieve this approach to self-assembly was independently demonstrated and characterized by optical microscopy and imaging
flow cytometry.
Unfortunately a major challenge was identified when the unit processes were linked. In order to achieve programmed self-assembly, each face of
the particle (a cube for instance) must be uniquely functionalized with a single DNA sequence. We could successfully functionalize one face, with sequence
such as polyA but when we tried functionalized the second face with polyB, some polyB was attached to the polyA face as well. In spite of every effort, we
were not able to solve this problem by using selective chemical reactions, so we turned to photolithographic techniques of the sort used in semiconductor
manufacturing in which a layer of photoresist physically protects (covers) side A while side B is functionalized. This approach required a new set of polymer
materials and a new process sequence, but it has very recently been demonstrated. Parts of the new process were published as an Undergraduate Honors Thesis.
We continue to explore improvements including use of block copolymer patterning to produce ever smaller particles and new substrate materials to
improve the yield of the functionalization chemistry.
So, it is now possible to pattern the materials and to uniquely functionalize one surface with ss-DNA. Understanding and controlling that chemistry,
documenting, the assembly process and scaling to ever smaller particle sizes will be the focus the program going forward.
LON J. WILSON, C-0627, Rice University. CARBON NANOCAPSULES FOR ADVANCED IMAGING APPLICATIONS.
There is an ever increasing interest in developing new stem cell therapies. However, imaging and tracking stem cells in vivo after transplantation
remain a serious challenge. Here, we report new, functionalized and high-performance Gd3+ - ion-containing ultra-short carbon nanotube (US-tube) MRI
contrast agent (CA) materials which are highly-water-dispersible (ca. 35 mg/ml) without the need of a surfactant. The new materials have extremely high T 1 weighted relaxivities of 90 (mM•s)-1 per Gd3+ ion at 1.5 T at room temperature and have been used to safely label porcine bone marrow-derived mesenchymal
stem cells for MR imaging. The labeled cells display excellent image contrast in phantom MRI experiments, and TEM images of the labeled cells, in general,
reveal small clusters of the CA material located within the cytoplasm with 109 Gd3+ ions/cell. These Gd@(carbon nanotube) materials, covalently derivatized
with water-solubilizing carboxyphenylated substituents, thus provide a powerful new technology for labeling and tracking stem cells in vivo in real time.
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SEBASTIAN E. WINTER, I-1858, The University of Texas Southwestern Medical Center. METABOLISM OF SALMONELLA
TYPHIMURIUM IN THE INFLAMED GUT.
Our approach relies on a combination of bacterial genetics, metabolite analyses, and animal modeling. In the current (first) grant year, most effort
was devoted to establish critical tools and model systems to test our hypotheses. We have now set up two murine models of Salmonella-induced intestinal
inflammation (all animal experiments were approved by the IACUC). These systems now allow us to monitor colonization with S. Typhimurium (culturedependent and –independent methods), severity of intestinal inflammation (measurement of inflammatory markers such as TNFα and IFNγ mRNA in the cecal
and colonic mucosa by RT-qPCR), and the composition of the intestinal microbiota (culture-independent methods). We have also generated all isogenic S.
Typhimurium mutants deemed of importance for this project. Moreover, we are in the process of developing and validating a GO/MS/MS platform to detect
succinate and other relevant dicarboxylic acids in biological samples (bacterial whole cells extracts and intestinal content).
Prior to testing our hypotheses in the animal model, we performed initial experiments in a more controlled setting in vitro: We studied the growth
of various metabolic mutants in mucin broth under anaerobic conditions in the absence and presence of alternative electron acceptors. Consistent with our
hypothesis, succinate utilization was observed only in the presence of electron acceptors. Moreover, administration of sodium tungstate, an inhibitor of
anaerobic respiration blunted anaerobic respiration in vitro, although the effect on nitrate respiration was more pronounced than on tetrathionate reduction.
BLERTA XHEMALCE, F-1859, The University of Texas at Austin. REGULATION OF GENE EXPRESSION THROUGH CHEMICAL
MODIFICATIONS OF RNA.
In order to identify the dimethyl 5'-monophosphate demethylase(s), we have employed affinity-based proteomics using modified microRNAs to
pull-down proteins from "heavy" and "light" cellular extracts generated by SILAC (Stable Isotope Labeling with Amino Acids in Cell Culture). We chemically
synthesized a microRNA that contains a dimethyl monophosphate at its 5' end, i.e. the demethylase substrate, and a biotin group at its 3' end to allow the
coupling of the RNA to streptavidin beads, i.e. the solid phase. As a control, we synthesized the same RNA but with a 5'-monophosphate end.
We are happy to report that the project has made excellent progress because:
We have performed the pull-downs with three conditions (beads, beads bound to miR-145-P and beads bound to miR-145Pme2) under three
different stringency conditions (three concentration of salt), and have repeated every experiment three times, for a total of 27 samples.
We have performed the quantitative MS/MS on 9 of the samples, corresponding to the pull-downs performed under medium stringency.
We have analyzed the quantitative MS/MS data by MaxQuant.
Our analysis has identified several high confidence positive hits, i.e. proteins that bind significantly more to the dimethylated RNA as compared to
the unmethylated RNA. We are now in the process of verifying the candidates generated by this screen.
MIGUEL JOSE YACAMAN, AX-1615, The University of Texas at San Antonio. TRI AND MULTI METALLIC NANOPARTICLES, A
NOVEL APPROACH TO CONTROL SHAPE, SIZE STRUCTURE AND PROPERTIES OF NANOPARTICLES.
The last year our research yielded very important results. We took the approach of synthesizing clusters with a controlled number of atoms. That
was achieved by separating fractions of the solutions using electrophoresis methods and the analyzing the sample with an ESI-MS. This approach was to
produce samples with 99% of clusters with the same number of atoms. We were also able to develop new techniques to study those clusters by electron
diffraction. A CMOS camera capable of detecting single electrons was used to obtain diffraction patterns of clusters without producing radiation damage. We
were able to study the following clusters: Au144, Au333, Au130 and Au500 and determine the crystal structure. We are also developing crystallography codes
to analyze the intensities of diffraction patterns of nanoparticles. This will allow more structures to be determined. In addition we developed methods to
understand the faceting of nanoparticles with sizes >100nm.
BORIS I. YAKOBSON, C-1590, Rice University. SCIENCE OF NEARLY-1D MATERIALS: FROM NANOTUBES TO NANOWIRES.
During the previous/second year of this grant our 2D and 1D-materials studies focused on carbyne [...–C ≡C–...] n wires, where we
discovered/predicted metal-insulator transition by mechanical tension (now corroborated by experiments), as well as on electronics of imbedded 1D-structures
as interfaces and grain boundaries (GB) in transition metal dicalcogenides (MX 2 ). We have determined a class of metallic GB imbedded in semiconductor
MX 2 matrix, of interest for nano-electronics and catalysis. While assessing the GB stability, we discovered remarkable chemically-induced super-plasticity in
MoS 2 and WS 2 , caused by the reduction of transition-state barriers for dislocation glide. We have extended our study to one more material of emergent
interest, 2D P (phosphorene), where we found highly anisotropic properties and novel reconstructions of the 1D-edges. Intentionally broad scope of selected
nanostructures is aimed to identifying the common physico-chemical features, as we described in a review account.
NAN YAN, I-1831, The University of Texas Southwestern Medical Center.
REGULATOR TREX1 ON THE ER.
TAIL-ANCHOR OF A CRITICAL INNATE IMMUNITY
During the second project year, we continued to make progress on all aims. We discovered the surprising molecular function of TREX1 Cterminus, which is frequently deleted in several TREX1 diseases such as RVCL and SLEs. Below is the abstract of a manuscript currently under review at
Immunity. It was favorably reviewed, and we expect to publish this soon.
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TREX1/DNase III is an endoplasmic reticulum (ER)-associated negative regulator of innate immunity. Human TREX1 mutations are associated
with autoimmune and autoinflammatory diseases. Biallelic (recessive) mutations abrogating DNase activity cause autoimmunity by allowing immunogenic
self-DNA to accumulate, but it is unknown how dominant frame-shift (fs) mutations that encode DNase-active but mislocalized proteins cause disease. Here
we show that the TREX1 C-terminus suppresses immune activation by a previously unknown function, interacting with the ER oligosaccharyltransferase
(OST) complex and stabilizing its catalytic integrity. C-teminal truncation of TREX1 by disease-like fs mutations dysregulates the OST complex, leading to
free glycan release from dolichol carriers, as well as immune activation and autoantibody production A connection between OST dysregulation and immune
disorders was demonstrated in Trex1-/- mice, TREX1- V235fs patient lymphoblasts, and a new TREX1- V235fs knock-in mouse model. Inhibiting the OST by
aclacinomycin corrects the glycan and immune defects associated with Trex1-deficiency or ft mutation. This novel function of the TREX 1 C-terminus
suggests a potential therapeutic option for TREX1-fs mutant-associated diseases such as retinal vasculopathy with cerebral leukodystrophy (RVCL).
DING-SHYUE YANG, E-1860, University of Houston. ULTRAFAST STRUCTURAL DYNAMICS OF MOLECULAR ASSEMBLIES AT
INTERFACES.
Using reflection high-energy electron diffraction, we monitored the structural changes of vapor-deposited interfacial assemblies of water and
toluene molecules during annealing processes when they went through the glass and crystallization phase transitions. Water was found to consistently form a
vertically ordered assembly (without an apparent horizontal order) on the surface of highly oriented pyrolytic graphite (HOPG), which results from the
template effect of the surface terrace even though the water-carbon interaction is weak. We also discovered that water can form a vertically ordered thin film
on CdTe, which we attribute to the highly similar lattice structures and parameters between cubic ice and CdTe. However, toluene does not form a wellordered assembly structure readily. On the surfaces of HOPG, crystalline silicon, and CdTe, the intermolecular order in the toluene thin film was seen barely
enhanced even after the crystallization temperature previously reported for micrometer-thick films using Raman spectroscopy. We plan to investigate the effect
of film thickness on the phase transitions.
To understand the energy transfer and charge transfer dynamics across the interface, we first examined the dynamics of substrates following photoexcitation.
We studied ultrafast carrier dynamics of crystalline CdTe specimens with different surface conditions using transient reflectivity measurements. Distinct
differences in the thermalization and relaxation time constants were observed for oxidized and stoichiometrically restored specimens, which indicate the
important role of surface tellurium oxide on the relaxation of photoinduced carriers. The different recovery time for the oxidized surfaces signifies a transfer of
electrons to the tellurium atoms with a high oxidation state, i.e., a transient charge separation near the surface. Publications of these findings are currently in
preparation.
FELIX YAROVINKSY, I-1799, The University of Texas Southwestern Medical Center. THE STRUCTURAL BASIS OF PARASITE
RECOGNITION BY TRL11 AND TRL12 RECEPTORS.
During the last year we have solved the structures for the extracellular portions of TLR11 and TLR12. These experiments complemented the last
year progress when the structures of Toxoplasma gondii, Plasmodium falciparum, and Cryptosporidium parvum profilins were solved. We are in the process to
co-crystalize TLR11 with Toxoplasma gondii profilin.
We have additionally performed collaborative studies on the structural aspects of TLR11 required for its activation in vivo and in vitro. The results
of the additional studies are under review in Cell.
JIN YE, I-1832, The University of Texas Southwestern Medical Center. SATURATED FATTY ACID-INDUCED LIPOTOXICITY
We have previously identified FAF1 as another protein that specifically interacts with unsaturated fatty acids. During this grant year, we have
determined that FAR is required for degradation of β -catenin, the aberrant accumulation of which triggers development of various cancers. We demonstrate
that unsaturated fatty acids stabilize β-catenin by inactivating FAF1 through their direct interaction with the protein. We further demonstrate the physiological
relevance of the findings by showing that excess accumulation of unsaturated fatty acids is required for accumulation of β -catenin in kidney cancers. Our
finding reveals the oncogenic mechanism of unsaturated fatty acids, and suggests that compounds disrupting the interaction between FAF1 and fatty acids may
be useful to treat cancers with excess accumulation of unsaturated fatty acids
Following last year's progress, we have also determined that saturated fatty acid-induced accumulation of LPC is responsible for dilation of the ER
in kidney epithelial cells. This finding demonstrates the pathological consequence of saturated fatty acid-induced accumulation of LPC.
DANNY L. YEAGER, A-0770, Texas A&M University. DEVELOPMENTS AND STUDIES USING SEVERAL COMPLEX SCALED
MULTICONFIGURATIONAL METHODS FOR ELECTRON ATOM/MOLECULE RESONANCES.
We propose and develop the complex scaled multicontfigurational spin-tensor electron propagator (CMCSTEP) technique for theoretical
determination of resonance parameters with electron-atom/molecule systems including open-shell and highly correlated atoms and molecules. The
multicongurational spin-tensor electron propagator method (MCSTEP) developed and implemented by Yeager and his coworkers in real space gives very
accurate and reliable ionization potentials and attachment energies. The CMCSTEP method uses a complex scaled multicongurational self-consistent field
(CMCSCF) state as an initial state along with a dilated Hamiltonian where all of the electronic coordinates are scaled by a complex factor. CMCSCF was
developed and applied successfully to resonance problems earlier.
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We apply the CMCSTEP method to get 2P Beˉ shape resonance parameters using 14s11p5d, 14s14p2d, and 14s14p5d basis sets with a 2s2p3d
CAS. The obtained value of the resonance parameters are compared to previous results. This is the first time CMCSTEP has been developed and used for a
resonance problem. It will be among the most accurate and reliable techniques. Vertical ionization potentials and attachment energies in real space are typically
within 0.2 eV or better of excellent experiments and full configuration interaction calculations with a good basis set. We expect the same sort of agreement in
complex space.
HSIN-CHIH YEH, F-1833, The University of Texas at Austin. NANOCLUSTER BEACONS FOR HIGH SPECIFIC DNA METHYLATION
DETECTION.
With the Welch support, we have published two research articles within this cycle, one in ACS Nano and the other in Nanoscale. In the ACS Nano
article (a joint publication with Dr. Jeff Petty at Furman University); a systematic approach was carried out to search for more activation colors of NanoCluster
Beacons. The rules to "reprogram" the activation colors of NOB with ultrahigh enhancement ratio were elucidated, leading to the creation of a complementary
palette of NanoCluster Beacons. In the Nanoscale article (a joint publication with Dr. Kam Leong at Columbia University), NOB was combined with an
isothermal amplification method to create a new platform for detecting enzymatic activity of topoisomerase I (Topol), an important indicator for contagious
disease detection (such as malaria) and cancer chemotherapeutic prediction. Other than the published work, we have successfully designed and demonstrated
NCBs for N6-methyladenine detection. The detection result is highly reliable and a manuscript entitled "NanoCluster Beacons Enable Enzyme-Free N6Methyladenine Detection" is currently under review at JACS. The Office of Technology Commercialization at UT Austin will file a provisional patent based
on the invention of the new methylation sensor (termed methyladenine-specific NOB). With the Welch support, I have gone to the BMES 2014 conference and
visited University of Texas at San Antonio to give talks about the NanoCluster Beacon research.
SHERRY J. YENNELLO, A-1266, Texas A&M University. THE EQUATION OF STATE FOR A TWO-COMPONENT NUCLEAR SYSTEM.
A nucleus is a Fermi liquid composed of two components, neutron and protons. When two nuclei collide there can be an exchange of nucleons
(neutrons and/or protons) due to the difference in chemical potential. When the initial nuclei have different neutron fractions the exchange will drive the
reaction partners toward a common value of neutron fraction. The composition of fragments resulting from the nuclear collision can be used to measure the
amount of equilibrium attained during the reaction. Fragments produced from 35 MeV/nucleon collisions were measured with NIMROD-ISiS to study
equilibration via a nucleon transport analysis. The reactions studied were both constant mass (64Ni,64Zn + 64Ni,64Zn) and constant charge (64Zn,70Zn +64Zn,70Zn)
systems. The NIMROD-ISiS array is a 4π charged particle array that consists of 228 detector telescopes covering between 3.6° and 167° in θ located inside of
a neutron calorimeter. This complete coverage with NIMROD allows for the reconstruction of the fragmenting quasiprojectile so that the amount of
equilibration can be measured. Partial, but not complete, equilibration is observed in these reactions. Globally about 80% equilibration is attained. Comparison
of this measurement with theoretical models can help to constrain the parameters of the nuclear equation-of-state.
HYE-JEONG YEO, E-1616, University of Houston. STRUCTURAL STUDIES OF NOVEL SURFACE POLYPEPTIDES.
In bacteria, lipoproteins are important components of the bacterial membranes and play crucial roles in virulence mechanisms of pathogens
including the adaptation to various chemical conditions. Our efforts have focused on identifying novel lipoproteins and attempting to gain functional
information from their crystal structures. We have made progress on the crystal structure of Cj1090c (Specific Aim 1), a lipoprotein anchored to the outer
membrane and exposed to the periplasmic side. To solve the phase problem, we produced selenomethionine labeled Cj1090c proteins. Crystals were grown at
18°C by vapor diffusion in hanging drops against a reservoir solution containing 18% PEG8000, 0.3 M Ca-acetate, 20% glycerol, and 100 mM MES (pH 6.5).
Selenomethionine-derivatized crystals of Cj1090c were cryoprotected and data were collected at the 19ID beamline of the Structural Biology Center at APS.
Similar to the native crystals, these crystals belonged to the space group P6 2 22 (cell dimension a=b=89.5 Å and c=120.3 Å) and the diffraction data had a d min
spacing of 2.4 Å. The structure was solved by SAD phasing and three 'Se' sites were located using the program AutoSol from PHENIX. Initial structure model
was generated by combining automatic building and manual corrections with COOT and was refined using the PHENIX package. Currently, we are in a final
stage of structure refinement (R-value of 0.229 and R free -value of 0.258).
GUIHUA YU, F-1861, The University of Texas at Austin. PROBING THE CHARGE STORAGE MECHANISMS OF MOLECULARLYASSEMBLED TWO-DIMENSIONAL NANOCHALCOGENIDES.
We are very grateful to the support from the Welch Foundation, which leads to the following exciting progress and results in total seven refereed
journal articles in the past grant year.
1. 2D Material synthesis and self-assembly. As the first step of this project, we have obtained several novel 2D nanomaterials including
chalcogenides (Cu 2 S, Cu 2 Se, MoSe 2 ), oxides (mixed transitional metal oxides such as ZnMn 2 O 4 ), and phosphates (olive type LiFePO 4 ) by microwaveassisted solvothermal and/or hydrothermal synthesis via rational selection of solvents. These studies lead to better understanding of how solvent molecules
interact with precursor molecules and in-situ self-assembled synthetic control for confined growth of chalcogenides/oxides based ultrathin 2D nanosheets. We
have also systematically characterized their chemical/crystal structures and physical properties. Three papers on this direction have been published (ACS Nano,
Chem. Comm., and Nano Energy).
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2. Charge transport and storage properties in energy storage devices. We have developed the device fabrication and measurement capabilities for
understanding charge transport and storage properties of as-synthesized novel 2D nanomaterials and ferrocene-based small organic molecules for potential
hybrid organic-inorganic self-assemblies. Detailed measurements on electrochemical characteristics (Li+/Na+ storage) of these nanomaterials have been
performed and investigated, resulting in four high-impact journal papers published in Science, Nano Lett., Angewandte, and Adv. Funct. Mater.
HONGTAO YU, I-1441, The University of Texas Southwestern Medical Center. BIOCHEMICAL AND STRUCTURAL ANALYSIS OF
SISTER-CHROMATID COHESION.
Timely establishment and removal of sister-chromatid cohesion are critical for the fidelity of chromosome segregation. Dysregulation of these
processes causes aneuploidy, a driver of tumorigenesis and other human diseases. Sister-chromatid cohesion requires the cohesin complex, which consists of
Smc1, Smc3, Scc1, and SA2 in humans and forms a ring-like structure. Cohesin binding to chromatin is dynamically controlled by both positive and negative
regulators. Wapl is an anti-establishment factor for cohesin and catalyzes the removal of cohesin from chromatin. During S phase, Smc3 acetylation enables
the binding of sororin to the cohesin cofactor Pds5, which protects cohesin from Wapl, thus establishing functional cohesion. In the past year, we have
determined the crystal structure of human Pds5B bound to an N-terminal fragment of Wapl. We further show that Sororin and Wapl compete for binding to a
conserved site on Pds5. Unexpectedly, Pds5B binds to inositol hexakisphosphate (lP6). lP6 stabilizes the Pds5B protein and contributes to the binding of
Pds5B to cohesin. Our results thus establish the structural basis of sororin-dependent cohesion establishment and reveal an unexpected role of lP6 in cohesion
regulation.
YONGHAO YU, I-1800 The University of Texas Southwestern Medical Center. LARGE-SCALE ISOLATION AND IDENTIFICATION OF
POLY-ADP-RIBOSYLATED PROTEINS.
We have established a state-of-the-art mass spectrometry platform that allows us to perform large-scale analyses of the ADP-ribosylated proteome
(protein ADP-ribosylation is a posttranslational modification that is catalyzed by a family of enzymes termed PARP). Using high resolution mass
spectrometry. we characterized the human Asp- and Glu-ADP-ribosylated proteome and identified 1,048 ADP-ribosylation sites on 340 proteins that were
involved in a wide array of nuclear functions.
In addition, we have, within the last year, adapted this pipeline for quantitative analysis of protein ADP-ribosylation. Specifically. using this
technology, we identified hundreds of novel PARP downstream effector proteins. In addition, we analyzed the ADP-ribosylated proteome that is sensitive to
clinically relevant PARP inhibitors. PARP inhibitors are a class of compounds that have shown great promise in the clinic. In particular, late stage clinical
trials have indicated that a subpopulation of (specifically. BRCA-deficient) breast cancer and ovarian cancer patients show dramatic responses to PARP
inhibitors. We envision that the identification of these novel PARP substrates will greatly facilitate the understanding of not only the biology of protein ADPribosylation, but also how to better utilize PARP1 inhibitors to treat human cancer. In particular, given the preliminary success of PARP1 inhibitors as single
agents in small cell lung cancer (SCLC), we hypothesize that: defining their mechanisms of action will yield critical insight to develop improved therapeutic
strategies for this deadly disease. Toward this end, we will use a combination of proteomic and biochemical approaches to explore the role of PARP in SCLC.
ANVAR A. ZAKHIDOV, AT-1617, The University of Texas at Dallas. ELECTROCHEMICALLY TUNED SOLAR CELL FIBERS BASED
ON ORGANIC-INORGANIC PEROVSKITES.
We studied the photocurrent (PC) and magneto-PC (MPC(B)) responses in lead halide perovskite CH 3 NH 3 PbI 3-x CL x photovoltaic cells with
different efficiencies. In devices with large fill-factor (FF) we found that the PC depends linearly on the excitation intensity, I L and their FF substantially
increases with below gap excitation. The MPC(B) response in these devices is relatively small (<0.5%) in the form of a broad Lorentzian (MPC B ) up to B=1
Tesla, which completely diminishes with below-gap excitation. We attribute MPC B to magnetic field induced spin-mixing of loosely-bound photogenerated
spin 1/2 electron-hole pairs having different g-factor (dubbed '∆g mechanism'). In contrast, PC in devices with small FF saturates at relatively small I L, and the
MPC(B) response is significantly larger (~2.2%) and composed of a narrow, MPC N and broad MPC B components. Whereas MPC B diminishes with below-gap
excitation, MPC N does not change much with the excitation wavelength; in fact its response is similar to the magneto-current response measured in the dark.
We interpret MPC N (B) as due to tightly-bound photogenerated spin 1/2 e-h pairs of which the spin-mixing is governed by the '∆g mechanism'. This study
deepens our understanding of carrier photogeneration and recombination processes in the novel perovskite photovoltaic cells, and shows that the photocarriers
may be sufficiently localized to support the formation of spin pairs.
The hybrid organic-inorganic lead halide perovskites have emerged as excellent active materials for solution-processable thin-film photovoltaic
solar cells with record efficiencies reaching ~20%. However critical questions remain unclear about mechanisms of photoexcitation processes, such as the
branching ratio of photogenerated excitons to free carriers, their diffusion kinetics, and recombination dynamics. In this work we studied the ultrafast transient
response of photoexcitations in two perovskites, namely MAPbI 3 and MAPbI 3-x Br x (where MA is CH 3 NH 3 +) using a broadband pump-probe spectroscopy in
the broad range of 0.3-2.7 eV with 150 fs time resolution. By providing spectral signature of the various photoexcitations, we demonstrate the exciton-free
carrier duality nature of the primary photoexcitations in these materials. Surprisingly, we also discovered the existence of the photoinduced polarization
memory for both excitons and photocarriers. From the polarization memory dynamics in MAPbI 3 we are able to obtain the excitons diffusion constant, D ≈
0.01 cm2 sec- 1 which corresponds to large Ex diffusion length of > 100 nm.
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Additionally, the uses of carbon nanotubes (CNTs) as a flexible, transparent, lightweight and robust electrode material have been demonstrated in
both DSSC as well as OPV devices. The application of CNTs as a charge collector with perovskite sensitized solid state planar PV and DSSCs is studied by us
and reported at MRS Spring meeting.. Performance characteristics of CNTs within perovskite based hybrid OPVs are investigated and the role of CNTs as an
efficient charge collector is extended to the inverted geometry.
For understanding the performance of multi-walled carbon nanotube (MWNT) sheets the microwave regime is essential for their potential use in
high-speed, high-frequency applications. To expand current knowledge, complex AC conductance measurements from 0.01 to 50 GHz and across temperatures
of 4.2 to 300K and magnetic fields up to 2 T were made on sheets of highly aligned MWNTs with strands oriented both parallel and perpendicular to the
microwave electric field polarization. Sheets were drawn from 329 and 520 µm-high MWNT forests. Under all conditions, AC conductance is modeled
approximately by a shunt capacitance in parallel with a frequency-independent conductance, but with no inductive contribution. This is consistent with
diffusive Drude conduction as the primary AC transport mechanism up to 50 GHz. Further, it is found that the AC conductance is essentially independent of
temperature and magnetic field.
CHENGCHENG ZHANG, I-1834, The University of Texas Southwestern Medical Center. SMALL MOLECULE MODULATORS OF
ANGPTL RECEPTOR FOR STEM CELL EXPANSION AND LEUKEMIA TREATMENT.
In Aim 1, while we already identified a number of small molecule chemicals that block a downstream signaling pathway of LILRBs, we did not
identify small molecule chemicals that bind to LILRBs that can serve agonists or antagonists. To identify potential ligands of the receptors, we modified the
original research plan and started to screen protein ligands and blocking antibodies of LILRBs. We successfully identified a series of blocking antibodies
against LILRB2,3,4, as determined by the receptor reporter systems we developed. In parallel, we identified a binding protein of LILRB4, and we are testing
whether this is an agonist or antagonist of the receptor.
In Aim 2a, we showed that immobilized anti-LILRB2 efficiently supported ex vivo expansion of human cord blood HSCs, and published the results in Blood
(Deng et al 2014, Blood, 124(6):924-35).
In Aim 2b, we showed that two of these identified small molecule compounds that inhibit LILRB downstream signaling delayed leukemia
development in the mouse model of acute myeloid leukemia. In addition, we demonstrated that our newly developed anti-LILRB4 blocking antibody
successfully blocks homing and induces mobilization of human leukemia cells in xenografted mouse models. This attested that an antagonist of LILRB4 may
inhibit the development of LILRB4-expressing leukemia.
CHUN-LI ZHANG, I-1724, The University of Texas Southwestern Medical Center. BIOCHEMICAL REGULATION OF THE ORPHAN
NUCLEAR RECEPTOR TLX.
The orphan nuclear receptor TLX is a master regulator of postnatal neural stem cell (NSC) self-renewal and neurogenesis; however, it remains
unclear how TLX expression is precisely regulated in these tissue-specific stem cells. Through the support of Welch Foundation, we conducted systematic
analysis of the sequences and factors that control TLX expression in neural stem cells. We demonstrated that a highly conserved cis-element within the Tlx
locus functions to drive gene expression in stem cells. We further showed that the transcription factors SOX2 and MYT1 specifically interact with this
genomic element to directly control Tlx enhancer activity during embryogenesis and in postnatal central nervous system, Knockdown experiments further
reveal that SOX2 dominantly controls endogenous expression of TLX, whereas MYT1 only plays a modulatory role. Importantly, TLX is essential for SOX2mediated in vivo reprogramming of astrocytes and itself also sufficient to induce neurogenesis in the adult striatum. Together, our findings unveil functional
genetic interactions among transcription factors that are critical to neural stem cells and in vivo lineage reprogramming in the adult mammalian brain.
DAVID YU ZHANG, C-1862, Rice University. NATIVE CHARACTERIZATION OF DNA AND RNA STRUCTURE THERMODYNAMICS.
The research team has finished developing fluorescent gel assays to characterize the native thermodynamics of fluorophore-DNA interactions,
single nucleotide DNA dangle motifs, and multinucleotide DNA dangle motifs. These parameters sets have never before been reported. Multinucleotide
dangles are discovered to have an asymptotically destabilizing thermodynamic effect on nearby DNA duplexing, contradicting the current standard model for
DNA thermodynamics. A manuscript reporting on these findings has been submitted to Nature Communications for publication on April 6, 2015 and is
currently in external peer review.
Subsequently, the research team has developed a second generation method for native thermodynamic characterization which allows higher
throughput and continuous characterization across a wide range of temperatures, allowing more accurate inference of ∆H0 and ∆S0 values. The team has
initially applied these techniques to the characterization of DNA nucleotide modifications such as methylation on CpG motifs, as well as chemical groups such
as C3 spacers and 5'-nitroindoles. Moving forward, the team will systematically characterize the thermodynamics of single nucleotide bulges, backbone
modifications such as phosphorothioates, and additional nucleotide modifications such as hydromethylation, iso-C/iso-G, locked nucleic acids, and DNA-RNA
chimera sequences.
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JUNJIE ZHANG, A-1863, Texas A&M University. THE STRUCTURAL BASIS OF RIBOSOMAL SILENCING IN TUBERCULOSIS.
(1) We have characterized an Mtb Ribosomal silencing factor S (RsfS), which represses the ribosomal activity. Our cryo-EM structure of RsfS in
complex with the Mtb 50S ribosome (paper accepted in Structure) shows the RsfS binds to the L14 protein on the Mtb 50S subunit, which displaces the 30S
subunit to inhibit the protein synthesis.
(2) We have determined the cryo-EM structure of the Mtb 70S ribosome at 5.6Å resolution (manuscript in preparation). This allows us to build a
model for the entire Mtb 70S ribosome, including the unique rRNA and protein expansion segments. Compared with our structure of the Mtb 50S ribosome,
we saw a 40º outward bending of a 107 nucleotide-long rRN4A expansion segments (termed "handle") upon 30S binding. This suggests the handle may have a
role in regulating the 70S formation.
(3) We have determined a preliminary cryo-EM density map of the Mtb ribosome bound with the drug capreomycin at 4.5Å resolution. At this
resolution, we can clearly see the density of the capreomycin and start to see some bulky protein sidechains from the ribosome. We would further improve the
resolution of our density map by collecting more cryo-EM images at higher magnification to more clearly define the ribosomal residues that are interacting
with capreomycin. We will then compare the drug-binding pocket of the Mtb ribosome with the ones in other bacterial ribosomes.
RENYI ZHANG, A-1417, Texas A&M University. CHEMICAL KINETICS AND MECHANISM OF HYDROCARBON OXIDATION
REACTIONS.
Experimental and theoretical studies have been carried out to investigate the hydrocarbon oxidation reactions initiated by the hydroxyl radical (OH)
and ozone (O 3 ) and to assess their contributions to formation of tropospheric ozone and secondary organic aerosol (SOA). Progress has been made in
experimental studies of the oxidation of biogenic (isoprene and α-pinene) and anthropogenic (toluene and xylene) hydrocarbons. Using an environmental
chamber, we have simulated the OH-initiated oxidation of isoprene, α-pinene, toluene, and m-xylene and elucidated their roles in aerosol nucleation and aging
of primary particles, such as soot particles. Formation of nanoparticles from nucleation of the hydrocarbon oxidation has been examined and attributed to their
distinct oxidation mechanisms and product yields, using a particle size magnifier (PSM) and thermal decomposition - ion drift - mass spectrometry (TD-IDCIMS) capable of measuring the particle size and chemical compositions down to 1 nm. In addition, size-classified soot aerosols are introduced into the
environmental chamber in the presence of hydrocarbons, photolytically generated OH, O 3 , and nitrogen oxides. The evolution in the properties of soot
particles is simultaneously monitored, including the particle size, mass, particle effective density, dynamic shape factor, mass fractal dimension, and coating
thickness. In addition, quantum chemical calculations have been conducted to investigate the cluster formation from the interaction of organic acids, sulfuric
acid, and amines. Geometry optimization and frequency calculations are further performed using high-level theories. Our experimental measurements and
theoretical calculations provide evidence on the critical roles of organic species in atmospheric aerosol nucleation and growth.
XIUREN ZHANG, A-1777, Texas A&M University. BIOCHEMICAL BASIS OF ARABIDOPSIS ARGONAUTE 10 AS A DECOY FOR
microRNAs.
We have previously successfully Aims 1 and 2 stated in the proposal. To further extend our research the unique function of AGO10-miRl66, we
have recently applied mosaic silencing technology to knockdown miR166 in particular tissues and developmental stages. We found that AGO10 represses
miR165/166 activity in a range of regions emanating from embryo propers in the early embryogenesis, to the apical and central regions of the mature embryos,
and eventually to the entire adaxial domains and vasculature tissues in the cotyledons and leaf primordia. These locations are essentially identical to the
accumulation domains of PHABULOSA and REVOLUTA transcripts that are targeted by miR165/166. The Arabidopsis genome contains nine MIR165/166
genes. Sequestration of miRl65/166 through the promoters of MIR165b, MIR166a, MIR166b and MIR166g, but not other members, efficiently rescued the
SAM defect in ago10 mutants. Comparison of the expression patterns of AGO10 and the four M1R165/166 members suggested the AGO10 quenches the noncell-autonomous activity of miR165/166 that are produced outside and diffused into AGO10-confined niches. Thus, this study provides new insight into how
the spatiotemporal regulation of the AGO10-miRl65/166 activity affects the SAM development.
We have further studied the mechanism of AGO10-miRl66 assembly, and identified a novel factor called RISC-implanted cleaning exoribonuclease (RICE1). We have found that RICE1 promotes RISC assembly through degrading miRNA star. We have submitted a manuscript to Cell for
publication.
XUEWU ZHANG, I-1702, The University of Texas Southwestern Medical Center. STRUCTURAL BASIS FOR THE INTERACTION
BETWEEN CLASS B PLEXINS AND PDZ-RhoGEF/LARG.
To understand the high degree of specificity between class B plexin and PDZ-RhoGEF/LARG, we crystallized the full-length cytoplasmic region of
PlexinB2 in complex with the PDZ domain of PDZ-RhoGEF. We determined the crystal structure of the complex at 3.2 Å resolution. The structure reveals
that, in addition to the motif/PDZ domain interaction, plexin uses its three dimensional domain to form a secondary interface with the PDZ domain. Residues
involved in the secondary interface are highly conserved, suggesting functional importance. We then conducted affinity measurements by using isothermal
titration calorimetry. The results showed that the full-length cytoplasmic region of PlexinB2 binds the PDZ domain with a K d value of ~2 µM, approximately
10-fold tighter than the interaction between the isolated C-terminal motif and the PDZ domain.
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We tested the effects on the affinity of a panel of mutations in the secondary interface. Many mutations significantly decreased the binding, with
some of them reducing the affinity to similar levels as the motif/PDZ interaction. These results support the notion that the secondary interface contributes to the
specific and tighter interaction between plexin and PDZ-RhoGEF/LARG, ensuring faithful signaling. We plan to perform in vitro activity assays and cell-based
functional assays to confirm that the secondary interface is important for activation of PDZ-RhoGEF/LARG and signaling inside the cell.
YAN JESSIE ZHANG, F-1778, The University of Texas at Austin. CHEMICAL SENSORS TO DETERMINE PROLINE ISOMERIC
SPECIFICITY OF RNA POLYMERASE II.
The post-translational modification (PTM) states of the unique structure of RNA Pol II at the C-terminal domain have been found to be correlated
to different stages of transcription. The interpretation of the biological implication of such PTM states are further complicated since there seems to be crosstalk between different sites. Rtrl, as well as its human homologue RPAP2, was initially identified by several labs as a eukaryotic phosphatase that targets the Cterminal domain of RNA polymerase II (CTD). However, in the only relevant crystal structure previously known (K. lactis Rtrl), neither an active site pocket
nor phosphoryl-transfer activity was detected in K. lactis Rtrl, casting doubt on the function and enzymatic activity of this family of proteins. Recently, we
determined the crystal structure of a new eukaryotic phosphatase, S. cerevisiae Rtrl. Our structural analysis of Rtrl revealed additional features that were
disordered in the previously solved K lactis structure. For example, we detected within the continuous polypeptide of Rtrl a deep groove between the zinc
finger core motif and a movable helical pair, potentially suitable for a substrate binding pocket. Consistent with this model, a solvent-derived sulfate ion was
trapped in the groove, mimicking the phosphate binding mode. Through bioinformatics analysis and mutagenesis, we identified residues that are essential for
the phosphoryl-transfer reaction which are conserved from yeast to human in both identity and function. Yeast strains with such mutations were defective in
dephosphorylation of RNA polymerase II CTD and showed a phenotype of slowed growth. Our results resolve the conflicts of the previous structure as well as
provide extended biochemical and biological mechanistic insight. Perhaps most importantly, our structure revealed that the protein folding of Rtrl differed
dramatically from that of all previously solved phosphatases, suggesting a unique reaction mechanism for phosphoryl-transfer.
JOHN C.-G. ZHAO, AX-1593, The University of Texas at San Antonio. EXPEDITIOUS MODIFICATION OF ORGANOCATALYST
STRUCTURES FOR IMPROVED STEREOSELECTIVITIES.
In the past grant year, we continued our investigation on applying the self-assembled modularly designed organocatalysts (MDOs) in asymmetric
catalysis and synthesis, as proposed in our proposal. Last year we reported that we have achieved a highly diastereodivergent tandem Michael/Michael reaction
for the synthesis of 8 of the 16 possible stereomers from the same substrates in excellent stereoselectivities (up to >99:1 dr and >99% ee). This year
accomplished a highly diastereodivergent tandem hetero-Diels-Alder/oxa-Michael reaction, which can used for the synthesis of both cis- and trans-fused
pyranopyrans in high enantioselectivities and diastereoselectivities (manuscript submitted). Also a tandem Mannich-Michael reaction was found to be useful
for synthesizing different diastereomers of piperidines in high enantioselectivities and diastereoselectivities (research under progress). On a different research
topic, we developed two different methods for the enantioselective synthesis of polysubstituted spirooxindoles using tandem Michael-Michael reactions (one
paper now in press, the other one submitted); In the past grant year we also realized the first organocatalytic asymmetric Mannich reaction of esters, which are
very tough substrates for catalytic reactions (manuscript submitted). We also discovered a novel amine-catalyzed C-C bond scission reaction, and we found it
may be utilized for the highly enantioselective β-alkylation of saturated aldehydes (manuscript submitted). We published one paper on the enolate-mediated
asymmetric aldol reaction and one paper on the enolate-mediated Mannich reaction. The latter paper was chosen as a "very important publication" by the
journal editors. In addition, we continued our collaborations with Dr. Chen on MOE-catalyzed reactions and two papers were published.
ALEKSEI M. ZHELTIKOV, A-1801, Texas A&M University. OPITCAL DETECTION OF ULTRAFAST ELECTRON DYNAMICS AND
ELECTRON-INITIATED CHEMICAL PROCESSES.
Experiments performed during the reporting period have shown that a combination of ultrashort pulses in the mid-infrared and nonlinear-optical
methods of pulse characterization are ideally suited for the analysis of fundamental molecular motions, helping confront the long-standing challenges of
chemically specific spectroscopy and recognition of molecular modes. We demonstrate that the spectral modulation of an ultrashort mid-infrared pulse induced
by molecular rovibrational modes can give rise to high-visibility interference patterns and well-resolved echo revivals in the time domain, which can be read
out by means of cross-correlation frequency-resolved optical gating based on broadband four-wave mixing in a gas phase, suggesting a powerful tool for the
detection, recognition, and remote sensing of molecular vibrations and rotations. We have also experimentally demonstrated that time-domain modulation of
stimulated emission depletion (STED), combined with properly designed lock-in detection, can radically enhance the contrast of fluorescent images of strongly
autofluorescent biotissues and chemical systems. In our experiments, the temporally modulated STED technique, implemented with low-intensity continuouswave laser sources, is shown to provide an efficient all-optical suppression of a broadband fluorescent background, allowing the contrast of fluorescent images
of mammal brain tissues tagged with nitrogen-vacancy diamond to be increased by five orders of magnitude. As a part of the program toward developing
efficient tools for chemically specific spectroscopy in the mid-infrared, a physical scenario whereby freely propagating mid-infrared pulses can be compressed
to pulse widths close to the field cycle has been identified, enabling the generation of sub-two-cycle pulses with a peak power up to 60 MW are generated in
the range of central wavelengths tunable from 5.9 to 6.3 µm.
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JUNRONG ZHENG, C-1752, Rice University. MULTIPLE-DIMENSIONAL OPTICAL SPECTROSCOPY.
In the last year, we made three major breakthroughs and one important measurement:
(1) We built the first multiple-dimensional Visible/Far-IR-THz Spectroscope in the world that allows the electron/vibrational couplings in
molecules and materials to be directly monitored in real time. (J. Chem. Phys., 142, 212447, 2015)
(2) We demonstrated that the long-held doctrine that nonresonant molecular energy transfers in liquids are governed by phonon compensation is
incorrect. It should be dominated by the dephasing mechanism we proposed. (JPCA, 119, 669-680, 2015)
(3) We systematically finalized our angstrom molecular ruler method based on vibrational energy transfer measurements, which allows transient
short range molecular distances (<1 nm) that were previously very challenging to determine to be directly measured. It was featured in JPCB. (JPCB, 119,
4333-4349, 2015)
(4) We demonstrated that molecular clustering in liquids that cannot be determined by the currently most popular method - neutron scattering - can
be determined by our vibrational energy transfer method. (JPCB, DOI: 10.1021/acs.jpcb.5b04530, 2015)
QING ZHONG, I-1684, The University of Texas Southwestern Medical Center. REGULATION OF THE CLASS III P13K BY NUTRIENTSENSING KINASES IN AUTOPHAGY.
We have generated two critical reagents for this proposed study. 1), NRBF2 knockout mouse embryonic fibroblasts complemented with wild type
NRBF2 and NRBF2 AA and DD phosphorylation mutants. These stable cell lines will be crucial to study the function of NRBF2 phosphorylation in the
regulation of PI3KC3 activity and autophagy. 2), NRBF2 phospho-antibodies that specifically recognize the phosphorylated form of NRBF2. This reagent will
be used to evaluate the endogenous NRBF2 phosphorylation upon autophagy stresses in a mTORC1 dependent manner.
We have also made significant progress in understanding the function of NRBF2-ATG14 in autophagy. We have discovered that, ATG14 has an
unexpected function in mediating autophagosome-lysosome fusion, in addition to its known function in autophagy activation. This work is recently published
in Nature. In our preliminary results, we found that NRBF2 might regulate this ATG14 mediated function in autophagosome fusion. We will further explore its
precise function and mechanism in this process.
HONGCAI JOE ZHOU, A-1725, Texas A&M University. EFFICIENT CARBON CAPTURE WITH FUNCTIONALIZED POROUS
POLYMER NETWORKS (PPNs).
We report a facile one-pot synthetic method to produce large scale metalloporphyrin containing porous polymer networks, named PPN-23 and
PPN-24, of which PPN-24 is the firstly reported 3D porphyrin based PPNs obtained by using this bottom-up synthetic strategy. This unique methodology is
based on the extended condensation reaction between pyrrole and aromatic aldehydes including benzene-1,3,5-tricaialdehyde (PPN-23) and tetrakis(4formylphenyl)silane (PPN-24). Porphyrin based PPNs are very exciting due to the presence of basic pyrrole containing macrocyclic cavity, which facilitates
strong interaction with Lewis acid CO 2 . These materials possess high surface areas and demonstrated outstanding adsorption capacity for CO 2 . This simple
and affordable synthetic approach described here may contribute significantly in wide-scale applications in environmental research. We also report the
fabrication of two amine functionalized PPNs, namely PPN-80 and PPN-81, based on the nucleophilic substitution reaction between chloromethyl benzene and
ethylene diamine. For PPN-81, a surfactant template is also employed to direct the assembly, and leads to enhanced porosity and subsequent superior
adsorption performance. The abundant secondary amine groups incorporated in the structure enable these PPNs with selective CO 2 adsorption ability.
CHAIR GRANTS
ZHIQIANG AN, CHAIR AU-0042, The University of Texas Health Science Center at Houston.
Dr. An's laboratory is well published and funded during the 2014-2015 academic year. The group currently consists of more than 15 students,
postdoctoral fellows, and scientists. Dr. An authored/co-authored multiple peer reviewed scientific journal articles and presented scientific lectures in
universities, industries, and at conferences both nationally and internationally during the 2014/2015 academic year. Dr. An lab is well funded by grants from
Johnson & Johnson, Merck, UT system Star awards, PanaMab, CPRIT and the NIH. Dr. An was also active in both graduate student and postdoctoral fellow
training and in participation of committees and other professional activities, including journal editorial boards. Most notably, Dr. An was awarded more than
$7 million dollars of research funding from different sources during the 2014-15 academic year. Dr. An was elected Fellow, Society for Industrial
Microbiology and Biotechnology (SIMB) in 2015.
ERIC V. ANSLYN, CHAIR F-0046, The University of Texas at Austin.
This is the first Welch Progress Report for Eric Anslyn as the holder of the Welch Regents Chair. However, because the papers published over the
previous year were primarily supported from a prior Welch Grant, this report discusses the work described in those papers. Thus, there is a one-year lag in
reporting work supported by the Chair endowment. Next year's Progress Report will pick-up the research performed under the Chair Endowment. Yet, in the
last paragraph a discussion of the current supported work is discussed.
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Our group is generally involved in the creation of optical sensors for a variety of applications. In many cases, multi-component assemblies are
generated that involve cascades of reactions triggered by the addition of chemical analytes. Specifically, we have used this strategy to create methods for the
rapid analysis of enantiomeric excess for parallel-synthesis routines. There were two advances in this regard over the last funding period. One was a detailed
mechanistic study of a 4-component assembly that creates hemi-aminal ethers that report the ee values of chiral alcohols. A second study exploited the
Majority Rules Effect (MRE) to significantly lower the error in determining ee values. Both advances have made the determination of ee in pharmaceutical
firms a significantly more facile task.
Another area of major focus for our group is the creation of differential sensing arrays for the analysis of complex mixtures in a manner that mimics
the mechanisms of the mammalian senses of taste and smell. In this regard we created an array of SOX-peptides that can pattern the chemical identity of kinase
enzymes, their concentrations, and inhibitors thereof. In addition, in a continuation of our long association with the analysis of wine, we reported the first
cross-reactive analysis using chemical receptors with human taste panels.
The work involving the Welch Regents Chair continues the analysis of ee values, but also takes the differential sensing routines to the analysis of
one of the hardest classes of analytes mother nature presents: glycerides. In a paper that is under review, we show how a suite of serum albumins with
fluorescence indicators can pattern this analysis with excellent reproducibility and predictive properties.
DANIEL W. ARMSTRONG, CHAIR Y-0026, The University of Texas at Arlington.
In a series of five papers we examined the ability of derivatized cyclofructan 6 (CF6) to form stereoselective and enantioselective complexes with
biaryl atropisomers, aziridines, ruthenium (II) polypyridyl complexes and therapeutic peptides. The metal ion binding properties of CF6 also were examined.
Insights into the mechanism of retention and chiral discrimination were presented. The importance of п-п interactions, hydrogen bonding and steric repulsive
effects were evident. Gas phase vs. liquid phase interactions of aziridines were compared. In an evaluation of the metal binding properties, it was found that
CF6 and derivatized CF6 differed considerably. Metal ion binding was stronger in organic solvents than in water and stronger in methanol than acetronitrile.
Superfically porous particle (SPP) supports permit high efficiency separations at lower back pressure than analogous fully porous particles (FPPs).
This was demonstrated conclusively and for the first time for enantiomeric separations and for HILIC (hydrophilic interaction chromatography) separations. At
the highest flow rate, up to 7x higher efficiencies were obtained, often at half the anlaysis times. Despite the lower selector loadings on SPPs, the selectivities
(a) were not compromised.
A highly sensitive paired ion electrospray ionization mass spectrometry (PIESI – MS) approach was developed for the trace determination of
sphingolipids. Apart from their structure role, specific sphingolipids can play a role in cell signaling and as disease markers. With the optimal pairing reagents,
detection limits ranged from low femtomole to picomole levels for 14 selected sphingolipids. This improved the detection sensitivity of ESI-MS for many of
these analytes up to ~4000 times.
M. ZOUHAIR ATASSI, CHAIR Q-0007, Baylor College of Medicine.
Lymph node cells (LNC) from SJL (H-2(s) and BALB/c (H-2(d) mice primed once with inactivated botulinum neurotoxin type A (BoNT/A) were
examined for their responses to each of 32 (L1-L32) synthetic overlapping peptides (19 residues each) that encompass the entire L chain (residues 1-448) of
BoNT/A. LNC of SJL responded strongly to six regions on, L2 (residues 15-23), L10/11/12 (127-173), L19 (253-271) and L21 (281-299), and moderately to
weakly to L9 (113-131), L14/15 (183-215) and L27 (365-383). BALB/c gave a substantial T-cell response only to peptide L12 (residues 155-173). The T cell
recognition profiles to the L-chain peptides in these two strains after multiple BoNT/A injections weakened in SJL and stayed essentially the same in BALB/c,
although responses to BoNT/A increased. In SJL, response to L10 (127-145) remained highest in the later profile. Strong responses against L12 (155-173)
observed in both strains at early stage were reduced to an insignificant level. Cross-reactivity to tetanus neurotoxin by BoNT/A-specific T cells was observed
in SJL but not in BALB/c. Design of an effective synthetic peptide vaccine will require incorporation of both T cell- and Ab-recognition elements of the BoNT
molecule. The results have been published.
Botulinum neurotoxins (BoNTs) possess unique specificity for nerve terminals. Binding, an obligate event for cell intoxication, is believed to occur
through the heavy-chain C-terminal (H C ) domain. It is followed by toxin translocation and entry into the cell cytoplasm, which is thought to be mediated by
the heavy-chain N-terminal (H N ) domain. Submolecular mapping analysis by using synthetic peptides spanning BoNT/A and mouse brain synaptosomes
(SNPs) and protective antibodies against toxin from mice and cervical dystonia patients undergoing BoNT/A treatment revealed that not only regions of the H C
domain but also regions of the HN domain are involved in the toxin binding process. Based on these findings, we expressed the BoNT/A region comprising H N
domain residues 729 to 845 (H N 729-845). H N 729-845 bound directly to mouse brain SNPs and substantially inhibited BoNT/A binding to SNPs. The binding
involved gangliosides GT1b and GD1a and a few membrane lipids. The peptide bound to human or mouse neuroblastoma cells within 1 mm. Peptide H N 729845 protected mice completely against a lethal BoNT/A dose (1.05 times the 100% lethal dose). This protective activity was obtained at a dose comparable to
that of peptide 967-1296 in the H C domain. These findings strongly indicate that H N 729-845 and, by extension, the H N domain are fully programmed and
equipped to bind to neuronal cells and in the free state can even inhibit the binding of the toxin. The results have been published.
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Intensive research in this laboratory over the last nineteen years has aimed at understanding the molecular bases for immune recognition of
botulinum neurotoxin, types A and B and the role of anti-toxin immune responses in defense against the toxin. Using 92 synthetic 19-residue peptides that
overlapped by 5 residues and comprised an entire toxin (A or B) we determined the peptides' ability to bind anti-toxin Abs of human, mouse, horse and
chicken. We also localized the epitopes recognized by Abs of cervical dystonia patients who developed immunoresistance to correlate toxin during treatment
with BoNT/A or BoNT/B. For BoNT/A, patients' blocking Abs bound to 13 regions (5 on L and 8 on H subunit) on the surface and the response to each region
was under separate MHC control. The responses were defined by the structure of the antigen and by the MHC of the host. The antigenic regions coincided or
overlapped with synaptosomes (SNPS) binding regions. Antibody binding blocked the toxin's ability to bind to neuronal cells. In fact selected synthetic
peptides were able to inhibit the toxin's action in vivo. A combination of three synthetic strong antigenic peptides detected blocking Abs in 88% of
immunoresistant patients' sera. Administration of selected epitopes, pre-linked at their Nα group to monomethoxypolyethylene glycol, into mice with ongoing
blocking anti-toxin Abs, reduced blocking Ab levels in the recipients. This may be suitable for clinical applications. Defined epitopes should also be valuable
in synthetic vaccines design.
Letter to Editor (J of Clinical and Cellular Immunology)
A review article "Autoimmune Disorders: An Overview of Molecular and Cellular Basis in Today's Perspective by Sayantan Ray, Nikhil Sonthalia,
Supratip Kundu and Satyabrata Ganguly" was published [J. Clin Cell Immunology 2012, S10]. We were astounded by the extent of similarity of this
publication to a previous paper we published four years earlier in Autoimmunity [Atassi MZ, Casali P (2008) Molecular mechanisms of autoimmunity.
Autoimmunity 41: 123-132.]. Large sections and whole paragraphs were copied and pasted without any change or reference of the source. So we subjected the
article to analysis by iThenticate software and found that the extent of plagiarism in the article of Ray et al., is 69%. The source was not acknowledged as none
of the source publications from which they copied and pasted copiously is cited. The article by Ray et al. [J. Olin and Cell Immunology 2012, S10] is an
example of extreme plagiarism. It undermines scientific pursuit and vitiates the investigational spirit of hard work and creativity. The authors of this
plagiarized material displayed gross disregard to basic scientific integrity and lack of respect to the prominent scholarly repute of the J of Clinical and Cellular
Immunology.
VYTAS A. BANKAITIS, CHAIR BE-0017, Texas A&M University Health Science Center.
We have made progress in seven major areas this year.
Area 1 – Sec14-like phosphatidylinositol transfer proteins (PITP5) integrate diverse territories of intracellular lipid metabolism with stimulated
phosphatidylinositol-4-phosphate production, and are discriminating portals for interrogating phosphoinositide signaling. Last year we validated the first small
molecule inhibitors (SMIs) of the yeast PITP Sec14. These SMIs are nitrophenyl(4-(2-methoxyphenyl)piperazin-1-yl)methanones (NPPMs), and are effective
inhibitors in vitro and in vivo. This past year we capitalized on that advance by undertaking an unbiased genetic approach to address these issues. We have now
identified a structural 'bar-code' that predicts drug sensitivity vs resistance among highly homologous Sec14-like proteins – some of which are drug sensitive
and some which are not. That MS is nearing completion and is slated for submission by September. Moreover, using variomics technologies we are identifying
what other genes play a role in resistance to NPPMs.
Area 2 – Lipid droplet (LD) utilization is an important cellular activity that regulates energy balance and lipolytic release of lipid second
messengers. As fatty acids exhibit both beneficial and toxic properties, their release from LDs must be controlled. We capitalized on our discovery that yeast
Sfh3, an unusual Sec14-like phosphatidylinositol transfer protein (PITP), is an LD-associated protein that inhibits lipid mobilization from these particles, to
characterize a new and unusual activity required for targeting of Sfh3 to LIDS. This activity is not a classical 'receptor'. Rather it regulates the surface
properties of the LD, we have evidence that it has intrinsic and novel acyltransferase activity, and that its production is subject to very unusual mRNA splicing
program. We are presently characterizing this activity.
Area 3 – Root hairs are elongated extensions of plasma membrane designed for efficient nutrient absorption. Their development involves a
polarized membrane growth program which initiates at a precise position on the root hair epidermal cell plasma membrane. The Arabidopsis AtSfh1 protein is
critical for root hair biogenesis, and it is comprised of an N-terminal Sec14-domain and a C-terminal nodulin domain of the Nlj16 family. We discovered the
unique modular domain organization ofAtSfh1 regulates phosphatidylinositol-4,5-bisphosphate [PtdIns(4,5)P 2 ] signaling in polarized root hair growth. The
Sec14-domain supports PtdIns(4,5)P 2 synthesis, and PtdIns(4,5)P 2 subsequently directs multiple aspects of the root hair tip-growth program. We further
demonstrated that the AtSfh1 nodulin domain is a high-affinity PtdIns(4,5)P 2 binding module, and that AtSfh1 PtdIns(4,5)P 2 - binding activity is required for
polarized PtdIns(4,5)P 2 distribution during root hair development. Those findings describe a mechanism for how signaling machines can be organized to
produce highly diverse, yet coherent and high resolution membrane signaling systems. One half of this story was published in a major paper in Molecular
Biology of the Cell. The second half is almost completed and slated for submission as a major paper by September 2015.
Area 4 – To understand how PITPs work as molecules to stimulate and organize phosphoinositide signaling, it is essential to understand how these
proteins bind and release their lipid ligands. We have now made substantial progress on Sec14 using Cys-directed probe mapping, and are now using
hydrogen/deuterium exchange technology to map protein dynamics during the lipid exchange reaction at atomic resolution. We have employed computational
simulation methods to model how both Sec14-like and mammalian PITPs bind membranes and the conformational dynamics of these proteins associated with
lipid exchange. Genetic and biochemical methods are being used to test the predictions of these simulations and, satisfyingly, supporting data are being
collected.
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Area 5 – This year we generated PITPa conditional knockout mice. We previously showed the constitutive knockout of this gene results in a very
rapid onset spinal neurodegenerative disease. Moreover, we generated loss-of-function mice for its close homologs PITPb and PITPnc1. These colonies are
now being expanded for analysis of mutant phenotypes. Interestingly, we have some data that PITPa and PITPb double deficiencies compromise embryonic
neural stem cell self-renewal and this area is now being actively investigated.
Area 6 – Inborn errors of metabolism (IEMs) occur with high incidence in human populations. Especially prevalent among these are inborn
deficiencies in fatty acid beta-oxidation (FAO) that are clinically associated with developmental neuropsychiatric disorders, including autism. In the last year
we discovered that neural stem cell (NSC)-autonomous defects in the activities of TMLHE (an autism-risk factor that supports long-chain FAO by catalyzing
carnitine biosynthesis), of CPT1A (enzyme required for long-chain FAO transport into mitochondria), or with fatty acid mobilization from lipid droplets
depleted NSC pools from mouse embryonic neocortex. The NSC depletion resulted from increased incidence of symmetric differentiating divisions. Our
documentation for a direct role for FAQ in controlling NSC self-renewal vs differentiation in mammalian embryonic brain identifies stem cell homeostasis as a
significant mechanism for linking IEMs with human cognitive disorders such as autism. This MS is under review at Cell Reports.
Area 7 - We described a new set of protein:protein interactions involving the cystic fibrosis transmembrane regulator (CFTR) protein that govern
its trafficking itinerary through the mammalian endomembrane system. The insights gained suggest new ideas for manipulating the system to reduce the
severity of cystic fibrosis. This McDermott et al manuscript is in revision at PlosOne after a round of positive reviews.
ALLEN J. BARD, CHAIR F-0021, The University of Texas at Austin.
Over the reporting period (June 1, 2014 through May 31, 2015), we have extended the use of the scanning electrochemical microscope (SECM) by
developing a means of using the SECM for in vitro studies of biological systems using micro-3D printing techniques. We have also been able to use the SECM
to detect the short lived radical cation intermediate in the oxidation of N,N-Dimethylaniline.
We continue our interest in the surface interrogation mode of SECM, where we have investigated water oxidation on CoPi and IrOx
electrocatalysts, yielding insight into the possible intermediates involved during the catalytic reaction. We also continue using SECM-based combinatorial
methods to screen photocatalysts and investigate their photoelectrochemical (PEC) properties.
We have extended our understanding of collisions on ultramicroelectrodes, particularly collisions of emulsion droplets, observing attoliter
nitrobenzene droplet collisions by means of complete reduction of nitrobenzene to the nitrobenzene anion. In general, we have also explored fundamental
studies of collision events to attempt to develop an analytical technique for the detection of ultra-low concentrations of analyte (fM to aM) by using the time of
first arrival of an adsorbate.
Finally, we have developed a spectroelectrochemical method for studying electroactive defects on electrode surfaces, allowing insight into the
number and size dimensions of pinholes in electrodeposited layers and/or self assembled monolayers.
ANDREW R. BARRON, CHAIR C-0002, Rice University.
Silicon solar cells with nanopore-type black silicon (b-Si) anti-reflection (AR) layers and self-aligned selective emitter (SE) are reported in which
the b-Si structure is prepared without the traditional addition of a nanoparticle (NP) catalyst. The contact-assisted chemical etching (CACE) method here is the
first time reported, in which the metal top contacts on silicon solar cell surfaces function as the catalysts for b-Si fabrication and the whole etching process can
be done in minutes at room temperature. The CACE method is based on the metal-assisted chemical etching (MACE) solution but without or metal precursor
in the Si etchant (HF:H 2 O 2 :H 2 O), and the Au top contacts, or catalysts, are not removed from the solar cell surface after the etching. The effects of etching
time, HF and H 2 O 2 concentration and the HF:H 2 O 2 ratio on the b-Si morphology, surface reflectivity, and solar cell efficiency have been investigated. Higher
[HF] and [H 2 O 2 ] with longer etching time cause collapse of the b-Si nanoporous structure and penetration of the p-n junctions, which are detrimental to the
solar cell efficiency. The b-Si solar cell fabricated with the HF:H 2 O 2 :H 2 O volume ratio of 3:3:20 and a 3 min-etch time shows the highest efficiency 8.99%
along with a decrease of reflectivity from 36.1% to 12.6% compared to the non-etched Si solar cell.
RAY H. BAUGHMAN, CHAIR AT-0029, The University of Texas at Dallas.
Welch Chair support helped enable eleven refereed publications during the report period, including one publication in Science. In the Science
publication we report fabrication of highly stretchable (up to 1320%) sheath-core conducting fibers by wrapping fiber-direction-oriented carbon nanotube
sheets on stretched rubber fiber cores. The resulting structure exhibited unique short-period and long-period sheath buckling that reversibly occurred out-ofphase in axial and belt directions, which enabled the resistance change for 1000% stretch to be below 5%. By including other rubber and carbon nanotube
sheath layers, we demonstrate strain sensors generating 860% capacitance change, and electrically powered torsional muscles that operate reversibly by a
coupled tension-to-torsion actuation mechanism. Also, Welch Chair support helped enable the issuance of two patents in the US and publication of three patent
applications. Additionally, this funding helped enable our licensing two patents to Lintec Corporation, which started their new commercialization facility five
miles from UTD, in order exploit NanoTech Institute capabilities. The Welch Chair supported NanoExplorer high school students (about 45 strong in the
program year), our undergraduate students, and several outreach events at the Perot Museum of Nature and Science. Welch Chair seed funding was leveraged
to obtain NanoTech Institute funding from the United States Air Force, the United States Navy, NASA, the US Korea NBIT III program, and numerous
companies.
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TADHG P. BEGLEY, CHAIR A-0034, Texas A&M University.
Molybdopterin biosynthesis: The enzyme MoaA catalyzes the first step in molybdopterin biosynthesis. This reaction involves the insertion of C8 of
the purine into the C2'-C3' bond of the ribose. We have now completed a mechanistic characterization of this reaction. Our strategy involved trapping of the
radical at C3', trapping of the addition product of this radical to C8 of the purine and exploration of the later steps in the reaction using 2'-deoxyGTP. We have
now published a total of five papers outlining the mechanism of this complex enzyme - all supported by the Welch Foundation.
Riboflavin catabolism: We have now identified a riboflavin catabolic operon in a bacterial strain that we isolated from the DSM riboflavin
production plant in Switzerland, We have overexpressed each of the proteins and identified a riboflavin lyase as the first step in the pathway. Mechanistic
studies on this enzyme are in progress. At this point, we believe that we have a new flavoenzyme mechanism. Two manuscripts are in preparation.
Menaquinone biosynthesis by the futalosine pathway: Our studies have focused on characterizing the mechanism of MqnE. This enzyme catalyzes
the addition of the adenosyl radical to dehydrated chorismate followed by rearrangement. We have successfully reconstituted the reaction and characterized the
mechanism using substrate analogs. Welch Foundation support has now enabled us to obtain an NSF grant to support this project. Heme catabolism: While
heme is ubiquitous in the environment, we had a difficult time isolating heme catabolic bacteria. In the end, screening of a soil sample obtained from a temple
in Nepal, where animals have been regularly sacrificed over several hundred years, yielded the needed catabolic strains. We are currently developing a screen
for use in the cloning of the catabolic genes.
NAD Biosynthesis: We have elucidated the mechanism of the NadA-catalyzed formation of the pyridine ring of NAD. This mechanism was an
unsolved problem in cofactor biosynthesis since Gholson first detected the quinolinate synthase activity in Escherichia coli cell-free extract almost 50 years
ago. The identification of the DHAP ligation to the [4Fe-4S] cluster in the NadA/DHAP structure demonstrates that NadA shows remarkable versatility in its
use of a [4Fe-4S] cluster as a Lewis acid in catalyzing reactions of α-ketols. This cluster facilitates two enolization reactions, two dehydrations, and one
carbonyl addition reaction, thus enabling a simple active site to use just two residues (His21 and Glu198) to catalyze the complex assembly of quinolinic acid.
B 12 Biosynthesis: Our studies are focused on the enzymology of the formation of the dimethylbenzimidazole ligand. We have identified the gene
involved in the anaerobic formation of hydroxybenzimidazole and are making good progress on the mechanism of the aerobic assembly from riboflavin.
WESTON T. BORDEN, CHAIR B-0027, University of North Texas
During the past year, one subject of my group's research has continued to be the use of negative ion photoelectron spectroscopy (NIPES) to measure
singlet-triplet energy differences. In an ongoing collaboration with Dr. Xue-Bin Wang at PNNL, we analyzed the the NIPE spectrum of (CO) 3 and showed it
indicated that (a) neutral (CO) 3 has a singlet ground state; (b) this singlet rapidly fragments to three molecules of CO; and (c) the lowest triplet state rapidly
fragments to CO + C 2 O 2 in its triplet ground state. NIPES also confirmed our prediction that the diradical, 1,2,4,5-tetraoxatetramethylenebenzene, has a singlet
ground state, thus violating Hund's rule. We collaborated with an international group of researchers, led by Professor Jonathan Sessler on understanding why
triprotonation changes the ground state of an annelated rosarin from a singlet to a triplet. In response to an invitation to contribute a chapter to a book about the
fifty-year history of the James Flack Norris Award in Physical-Organic Chemistry, I wrote about my fifty-year fascination with diradicals. I was also invited to
contribute two journal papers - one to the Israel Journal of Chemistry on my perspective on physical-organic chemistry, and the other to a memorial issue of
the Journal of Computational Chemistry, in honor of the late Professor Paul von Ragué Schleyer. Another area of research in which my group has been active
is tunneling, especially by carbon, in organic reactions. We published a paper, predicting very rapid ring opening of two heterocycles by tunneling. Derivatives
of these compounds had previously been claimed to be the products of two rearrangement reactions; and our computational finding, that these molecules would
not have survived the conditions of these reactions, led to revisions of the previously assigned structures.
ALAN H. COWLEY, CHAIR F-0003, The University of Texas at Austin.
New sterically shielded carbenes with branched aromatic substituents have been prepared and their crystal structures determined by means of X-ray
crystallography. Particularly large catalytic efficiencies were evident for the sterically shielded palladium carbine complexes. The most active catalysts were
found to be the monocarbene complexes of palladium chloride and iodide, both of which feature highly branched substituents.
Organic based emissive materials continue to attract significant attention due to their applications in a variety of solid state optoelectronic devises.
Unfortunately, however, the emission intensities are typically reduced in the solid state. In the present work, bis(imino)acenaphthene zinc complexes with
methylated aryl substituents were synthesized and examined from the standpoint of their photoluminescent properties. Two of the complexes were found to
emit via an aggregation induced pathway while the other two complexes were found to be mon-emissive. Detailed X-Ray crystallographic studies provided
valuable insights into the structural differences between emissive and non-emissive complexes.
RICHARD M. CROOKS, CHAIR F-0032, The University of Texas at Austin.
With regard to catalysis, we work very closely with the Henkelman group at UT-Austin to correlate theory and experiment. Specifically, the
Henkelman group uses density functional theory to predict the structure of 1-2 nm metallic and bimetallic metal nanoparticle catalysts that will be efficient for
certain important electrochemical reactions. The Crooks group then uses a dendrimer templating method to synthesize experimental models that correlate
nearly exactly to the theoretical constructs. Following detailed characterization of these materials, electrocatalytic experiments are carried out and the results
compared to the theoretical predictions. This results in adjustments to the theory, new predictions, and additional testing of improved experimental models.
This iterative strategy has led to a number of important new insights that will, we hope, lead to a day when effective and efficient catalysts can be designed on
computers rather than by trial and error in the lab.
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We also have a relatively new interest in desalting seawater. Our studies are at a very early stage, but we can say with certainty that the method is
more energy efficient than reverse osmosis (the gold standard). We are now focused on developing a better understanding of how the fluid dynamic and
electrochemical processes affect efficiency.
OLAFS DAUGULIS, CHAIR E-0044, University of Houston.
A method for aminoquinoline-directed, cobalt-promoted dimerization of benzamides has been developed. Reactions proceed in ethanol solvent in
the presence of Mn(OAc) 2 cocatalyst and Na 2 CO 3 base and use oxygen as a terminal oxidant. Bromo, iodo, nitro, ether, and ester moieties are compatible with
the reaction conditions. Cross-coupling of electronically dissimilar aminoquinoline benzamides proceeds with modest yields and selectivities.
LUIS ECHEGOYEN, CHAIR AH-0033, The University of Texas at El Paso.
This report covers the progress made since July, 2014. Welch Foundation support was acknowledged in 14 publications in last year's report and this
year we acknowledge eighteen new articles, ranging in research topic from empty and endohedral fullerene functionalization to Solar Cells and Covalent
Organic Frameworks (COFs) for efficient and selective CO 2 binding and capture. Two of these articles were published in J. Am. Chem. Soc., four in Chem.
Eur. J., one in Chem. Commun. and others in journals like J. Mat. Chem. (A & B).
In the interest of brevity, this report will only highlight the results reported in a couple of the articles acknowledged and then describe some recent
and as yet unpublished results concerning mutifunctionalization of endohedral fullerenes, which are currently being written up for publication.
Functionalization of C 60 and C 70 with newly designed reagents has led to new structural architectures never reported before. The reaction of the
tetrakis[di(ethoxycarbonyl) methano]-C 60 (1) with Ru 3 (CO) 12 afforded the first bis-parallel C 60 –metal cluster complex: parallel-[Ru 3 (CO) 9 ] 2 {µ 3 -η2,η2,η2C 60 [C(COOC 2 H 5 ) 2 ] 4 }. The two triruthenium groups are found in either a parallel or a tilted orientation relative to each other, as determined by NMR. Only
the parallel form was characterized by X-ray crystallography.
In addition to independent multiple additions to empty fullerenes we also designed and synthesized new tethered reagents for connected bisadditions to C 60 and C 70 , and some were found to lead to very sterically congested [6,6] bis-adducts as well as to [5,6] bis-adducts. The latter were observed to
undergo spontaneous and efficient photooxygenation and to the eventual formation of a cage-opened structure. X-Ray crystal structures were obtained for the
[6,6-[6,6] tethered bis-adduct and also for the photooxygenated product.
J. RUSSELL FALCK, CHAIR I-0011, The University of Texas Southwestern Medical Center.
Contributions to synthetic methodology include: (1) the Ru(II)-catalyzed C-H/N-H bonds functionalization of 2-phenyl imidazole with alkynes; (2)
a review of transition metal catalyzed element-cyano bond activation; (3) transition metal free ipso-functionalization of boronic acids was reviewed; (4) a
series of stable 14,15-EET surrogates was prepared and evaluated for vasodilation; (5) conjugated dienes were regio- and stereo-selectively epoxidized by
methyltrioxorhenium (MTO) whereas enantio-selective epoxidations could be achieved using a Ti(IV)-salan catalyst; (6) enantiomeric GC and HPLC
separations of N-H/N-Me aziridines were developed. In a series of collaborative studies, we reported: (1) cytochrome (CYP) 2c44 epoxygenase regulates
sodium channel activity in the distal nephron and blood pressure responses to increased dietary salt; (2) epoxyeicosatrienoic acids (EETs) improve amyloid binduced mitochondrial dysfunction in hippocampal astrocytes; (3) G s -protein activation of endothelial cells by 11,12-EET is specific to the R,S-enantiomer;
(4) a synthetic EET analog lowers blood pressure in animal models of hypertension; (5) mice expressing human CYP4F2 have increased 20hydroxyeicosatetraenoic acid (20-HETE) levels and angiogenesis; (6) pharmacologic manipulation of CYP epoxygenase shows promise as a therapy to limit
renal damage from hypertension; (7) lowered 20-HETE impairs myogenic and adenosine responses in Dahl salt sensitive rats; (8) obesity lowers EET levels;
(9) CYP13Al2 is a PUFA-epoxygenase in C. elegans and involved in reoxygenation behavior; (10) 2-arachidonoylglycerol is a substrate for microsomal
epoxide hydrolase; (11) a synthetic 20-HETE analog modulated septic shock; (12) PPARa is required for EET protective effects in cardiomyocytes; (13)
hypertension is a major contributor to 20-HETE renal injury in diabetes; and (14) synthetic EETs reduce infarct size and cardiac dysfunction.
ANDREW FUTREAL, CHAIR G-0040, The University of Texas M. D. Anderson Cancer Center.
More recently, we have completed a study that, for the first time, elucidates the heterogeneity within individual patient's lung cancers. This is our
first look at the spatial and temporal genomic architecture and complexity of the most common cancer. We focused our work on localized disease (no distant
metastasis) and found that there is substantial regional difference in mutations from one part of the tumor to another. Strikingly, 21/22 mutations in known
cancer genes are present throughout all parts of the tumor. This is in stark contrast to our prior work on kidney cancer. Further, and perhaps most interestingly,
whilst we were working on this contemporary cohort of patient samples, three patients suffered relapses. We then analyzed the data and found that there is a
statistically significant association of increased complexity of the tumor and risk of relapse. We are moving rapidly to a much larger confirmation study. If this
result holds, it could be practice changing for early stage lung cancer –suggesting that some early stage lung cancers may benefit from adjuvant therapy in what
is a heretofore-surgical setting.
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VADIVEL GANAPATHY, CHAIR BI-0028, Texas Tech University Health Sciences Center.
I assumed Welch Chair effective October 1, 2014. Until then, Dr. Douglas Stocco held the Chair. From June through September 2014, Dr. Stocco
was using the Welch Chair funds to support a part of his salary and also to support three of his research personnel.
When I was recruited last year, the Welch Chair funds were included as a part of my start up package. Effective October 2014, a part of my salary
came from these funds. I also used a little bit of these funds for research supplies.
Since I arrived here in Lubbock in October 2014, I wrote two manuscripts based on the data collected at my former institution (Georgia Regents University).
The first manuscript describes the conditional nature of the tumor-suppressive function of the short-chain fatty acid transporter Slc5a8. Even though
the tumor-suppressive function of this transporter has been demonstrated in various cancer cells in vitro, there was not in vivo data to support such a role for
the transporter. When experiments were done using Slc5a8-null mice to assess the tumor-suppressive function of the transporter in colon in vivo, the results
came out negative. This was surprising because we have demonstrated the transporter's tumor suppressive role in mammary gland using the same Slc5a8-null
mice. We then hypothesized that the tumor-suppressive function of this transporter in colon might be related to dietary fiber content because of the consequent
changes in the production of short-chain fatty acids. We tested this hypothesis and found out that it was indeed true. These findings were published in
Biochemical Journal (doi: 10.1042/BJ20150242).
The second manuscript described the tumor-promoting function of the amino acid transporter SLC6A14. To study the role of this transporter in
cancer, we generated Slc6a14-null mice. When the transporter is deleted, the growth and progression of breast cancer is delayed markedly in two different
mouse models of spontaneous breast cancer (MMTV-PyMT-Tg mouse and MMTV-Neu-Tg mouse). We bred these mice with Slc6a14-null mice to generate
the transgenic mice on two different genetic backgrounds: S1c6a14-positive and Slc6a14-null. We then compared the incidence and progression of breast
cancer between the two genetic backgrounds. Both models showed marked decreased in the incidence and growth of breast cancer on Slc6a14-null
background. These findings were published in Biochemical Journal (doi: 10.1042/BJ201 50437).
JAN-ÅKE GUSTAFSSON, CHAIR E-0004, University of Houston.
In the last decade of the twentieth century, two nuclear receptors were discovered in our laboratory and, very surprisingly, were found to have key
roles in some of the most troublesome and widespread diseases of the present era. The two receptors are estrogen receptor beta and liver X receptor beta. They
are involved in restraining neurodegeneration, lung, prostate and colon cancer, and in the metabolic syndrome. In addition, they are involved in the
maintenance of bone and are both powerful anti-inflammatory mediators. A major therapeutic goal in the treatment of certain CNS diseases, including multiple
sclerosis, amyotrophic lateral sclerosis, and Parkinson disease, is to down-regulate inflammatory pathways. Inflammatory molecules produced by microglia are
responsible for removal of damaged neurons, but can cause collateral damage of normal neurons located close to defective neurons. Both ERbeta and LXRbeta
ligands have been shown by us and other labs to be effective in controlling neurodegeneration.
One very key misunderstanding about the roles of ERbeta and ERalpha has been resolved by our team this year. We now know that, unlike what
has been written previously, ERbeta is not a weaker receptor than ERalpha but it works via a mechanism of tethering to other transcription factors rather than
by binding directly to DNA as ERalpha does.
We are looking forward to the clinical use of ERbeta and LXRbeta ligands to treat some of today's most untreatable diseases. There are at present
clinical studies ongoing with ERbeta ligands.
WILLIAM L. HASE, CHAIR D-0005, Texas Tech University.
Progress was made in the development of models, algorithms, and computer programs for chemical dynamics simulations, and in the application of
this software to research problems of significant chemical interest. The Hase research group continues to develop the VENUS computer program for
performing chemical dynamics simulations and significant progress was made in maintaining a web-based portal for this software, which will make it very
accessible and easy to use by other research groups and scientists. The portal includes a repository of all the models the Hase research group has used for their
simulations. The Hase research group also develops, maintains, and distributes the VENUS/NWChem software package for direct dynamics simulations. The
specific research problems reported here are: 1) effect of microsolvation on chemical reaction dynamics; 2) dynamics of gas-phase S N 2 reactions; 3) properties
of a zwitterionic organosodium compound; 4) development of algorithms and software for chemical dynamics simulations (including direct dynamics); 5)
theory of unimolecular and intramolecular reaction dynamics; 6) intermolecular potentials and dynamics for collisions of peptide ions with organic surfaces; 7)
intermolecular energy transfer in the liquid and gas phases; and 8) spin-orbit potential energy surfaces for the HBr+ + CO 2 → Br + HOCO+ reaction.
ALLAN J. JACOBSON, CHAIR E-0024, University of Houston.
Synthesis and Characterization of Novel Organic Frameworks: Metal-organic and covalent organic frameworks are porous materials
characterized by outstanding thermal stability, high porosities and modular synthesis. Their repeating structures offer a great degree of control over pore sizes,
dimensions and surface properties. Similarly precise engineering at the nanoscale is difficult to achieve with discrete molecules, since they rarely crystallize as
porous structures.
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We have synthesized and characterized a small organic molecule that organizes into a noncovalent organic framework with large empty pores. This
structure is held together by a combination of [N–H ⋅⋅⋅N] hydrogen bonds between the terminal pyrazote rings and [π--π] stacking between the electron-rich
pyrazoles and electron-poor tetrafluorobenzenes. Such a synergistic arrangement makes this structure stable to at least 250 °C and porous, with an accessible
surface area of 1,159 m2 g-1. Crystals of this framework adsorb hydrocarbons, CFCs and fluorocarbons–the latter two being ozone-depleting substances and
potent greenhouse species–with weight capacities of up to 75%. In other work, we have developed a method for the synthesis of non-proteinogenic amino acids
as Cu complexes by the in situ Michael addition of amines to fumaric acid under hydrothermal conditions.
Solid State Ionics: The structure and properties of mixed conducting oxides in thin film and bulk form are investigated. Non-stoichiometric oxides
which rapidly and reversibly release and take-up oxygen molecules are of interest as oxygen storage materials for use in a variety of hydrocarbon and small
molecule oxidation reactions. The A-site ordered double-perovskite oxide, YBaMn 2 O 5+ δ , has been of recent interest as an oxygen storage material. In the
present work, the oxygen non-stoichiometry of YBaMn 2 O 5+ δ has been determined as a function of pO 2 at 650, 700 and 750 °C by Coulometric titration at
near-equilibrium conditions. The results confirm that this perovskite oxide has three distinct phases on oxidation/reduction with δ ≈ 0, 0.5 and 1. The stabilities
of the YBaMn 2 O 5+ δ phases span a wide range of oxygen partial pressures (~1020 ≤ pO 2 (atm) ≤ ~1 atm) depending on temperature. The phases interconvert at
higher pO 2 values at higher temperatures. At some T and pO 2 conditions, YBaMn 2 O 5+ δ is unstable with respect to decomposition to BaMnO 3-δ and YMnO 3 .
This instability is anticipated from the previous studies of the synthesis of YBaMn 2 O 5+ δ but is more apparent in the present experiments which are necessarily
slow in order to achieve equilibrium with respect to the oxygen content.
WILLIAM H. KLEIN, CHAIR G-0010, The University of Texas M. D. Anderson Cancer Center.
We completed our analysis of the transcriptome of Atoh7-expressing cells in embryonic retinas. Atoh7 is a transcription factor necessary for the
initial specification of RGCs. Using purified GFP-labeled Atoh7-expressing retinal progenitor cells (RPCs), we performed RNA-seq and generated a dataset
containing genes that were enriched and de-enriched in Atoh7-expressing RPCs. From the analysis we chose to focus primarily on transcription factors
enriched in Atoh7-RPCs and found that two in particular merited further attention. One was a homologue of the Drosophila eyes absent gene called Eya2 and
the other a factor called Ebf3. We published a report describing these results and demonstrating that Eya2 and Ebf3 are target genes of Atoh7. Eya2 is
positioned downstream of Atoh7 and upstream of Pou4f2, a transcription factor required for the normal differentiation. In contrast, Ebf3 is downstream of
Pou4f2. Our findings led to a new regulatory pathway for RGC development: Atoh7 ⇒ Eya2 ⇒ Pou4f2 ⇒ Ebf3. We hypothesized that Eya2 is involved in the
early specification event and that Atoh7 and Eya2 work together to activate the genes required for RGC specification. Notably, Eya2 is a duel function protein
that is a protein phosphatase and a transcription factor. We constructed Eya2 vectors and have generated mice containing a Eya2-null allele and a Rosa26-StoplacZ-Eya2 allele to overexpress Eya2. We also plan to make an Eya2-Delta phosphatase domain allele to determine EYa2's role as a protein phosphatase in the
developing retina. We are in the process of analyzing these genetically engineered mice.
MICHAEL J. KRISCHE, CHAIR F-0038, The University of Texas at Austin.
C-C Bond formation lies at the heart of chemical synthesis. The Krische group has pioneered a broad, new class of C-C bond formations that merge
the characteristics of catalytic hydrogenation and carbonyl addition. These processes may be viewed as an outgrowth of hydroformylation - the largest volume
application of homogenous metal catalysis. Two reaction types have been developed: (a) "C-C Bond Forming Hydrogenations" wherein п-unsaturated
reactants are exposed to carbonyl and imine partners in the presence of gaseous hydrogen to form products of reductive coupling, and (b) "C-C Bond Forming
Transfer Hydrogenations" wherein hydrogen exchange between alcohols and ᴨ-unsaturated reactants delivers aldehyde-organometal pairs that engage in
carbonyl addition, thereby converting lower alcohols directly to higher alcohols. Both reactions types merge redox and C-C bond construction events and
bypass the use of intrinsically hazardous stoichiometric organometallic reagents.
Numerous advances were made in the 2014-2015 funding period. Most notably, we have found that our signature iridium catalyst displays a marked
kinetic preference for primary alcohol dehydrogenation, enabling site-selective C-C coupling of unprotected diols and higher polyols. This capability
dramatically simplifies the synthesis of polyketide natural products, providing the most concise routes reported, to date, to diverse members of this bioactive
class of secondary metabolites. Indeed, by exploiting the direct, protecting-group-free direct modification of alcohols, a total synthesis of (+)-zincophorin
methyl ester was achieved in roughly half the steps previously required. As highlighted in a recent review in Angewandte Chemie (vido infra), our catalytic
methods also have impacted commodity chemical synthesis in the context of hydrohydroxymethylation and hydroaminomethylation. Overall, in the 2014-2015
funding period, we have published fourteen papers, including two review articles, and have five papers accepted for publication. Additionally, during the 20142015 funding period, we were honored to receive the Royal Society of Chemistry Pedler Award for our contributions to the broad area of Organic Chemistry.
We thank the Welch Foundation for their continued support, which has allowed us to compete favorably on an international level.
JAMES C. LEE, CHAIR H-0013, The University of Texas Medical Branch.
There are nearly 1000 PDZ domains in mouse genome as part of >300 proteins. They are involved in protein-protein interactions for various
signaling functions. PDZ domains also exit in virus to assist viral survival in host. Although PDZ domains all assume a very similar structural fold, they are
coded by different sequences. These domains exhibit a wide spectrum of peptide recognition. Some domains exhibit specificity in recognizing peptides of
defined sequences but some are quite promiscuous in binding a large set of peptides with different sequences.
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Results from structural studies are consistent in their conclusions that the peptide binding sites lie in the same motif between a helix and a beta
sheet. Furthermore, protein dynamics are intimately linked to their mode of action. Issues that remain without an understanding: 1. The network that connects
the residues in the binding site with the rest of the residues in the domain i.e. the identities of residues in PDZ domain that might modulate the binding of
peptides; 2. The mechanism that defines specificity in peptide recognition.
We have employed the computational algorithm COREX/BEST to identify the networks of connectivity among the amino acid residues in the
Protein Tyrosine Phosphatase PDZ domain two from human and mouse, which exhibit high and low specificity in substrate recognition, respectively.
However, only six out of 96 residues are different. Furthermore, those six residues are not within the binding sites. We showed that single substitutions of four
of these residues would perturb the protein dynamics of the binding sites. The change in dynamics of residues in the binding site is dependent on the ligand
bound. However, the pattern of changes in dynamics of the residues outside of the binding site is very different, namely, significant or no changes in the PDZ
domain which shows high or low specificity, respectively. Furthermore, the nature of six residues is selected by either allowing or disallowing a specific
structural perturbation. Hence, this study begins to elucidate the mechanism(s) of modulating specificity in macromolecular recognition.
BETTIE SUE MASTERS, CHAIR AQ-0012, The University of Texas Health Science Center at San Antonio.
Mutations in human cytochrome P450 oxidoreductase gene (POR) are associated with severe skeletal deformities, disordered steroidogenesis, and
ambiguous genitalia. To understand the molecular basis of POR deficiencies (PORD), various biochemical/biophysical techniques using both in vitro and in
vivo systems have been employed. The POR mutation A287P in humans presents with both sexual dimorphisms and skeletal malformations and is more
prevalent in Caucasians. Recombinant expression and purification of this particular POR mutant necessitated modification of our existing E. coli expression
conditions and purification protocol, previously used by our lab to purify more than twelve other variants of POR, and was applied to both A287P and WT
protein for comparison. This necessity suggested a difference in conformation leading to the instability of the A287P protein. However, our crystal structure of
the soluble domain of A287P did not reveal obvious differences, and the activities with different CYPs (CYP17, 19 and 21, critical in steroidogenesis),
measured with A287P and WT were not compromised. Limited trypsinolysis experiments revealed a relatively unstable A287P compared to WT protein,
leading to a paradigm-shifting hypothesis for other phenotypes of PORD, possibly attributable to altered protein stability in vivo. Other mutations do not
always lead to a dysfunctional protein in vitro, as many previously characterized human POR mutations have demonstrated, but may be a consequence of
susceptibility to cellular disposal mechanisms. To probe further, both WT and A287P were stably expressed in an osteoblast cell line, MC3T3 E1 C4, and their
stabilities determined. Immunoblots probed for POR, using cells treated with the proteasome inhibitors, ALLN and MG132, exhibited more dense bands for
A287P compared to WT reductase, suggesting that ubiquitinylated A287P destined for degradation accumulates. Furthermore, treatment of WT and A287P
overexpressing cells with cycloheximide, a protein synthesis inhibitor, demonstrated lower levels of A287P 24-hour post-protein synthesis than WT protein,
supporting the hypothesis that A287P is degrading at a higher rate than WT.
DAVID D. MOORE, CHAIR Q-0022, Baylor College of Medicine.
We have continued to focus on the roles of nuclear receptors in cell stress pathways. We reported that mice lacking LRH-1 in the liver show
increased sensitivity to endoplasmic reticulum (ER) stress. They are fully able to activate the survival pathway termed the unfolded protein response (UPR),
but are unable to complete the response and restore normal cell function. In continuing studies, we asked whether this is evolutionarily conserved. NHR-25 is
the homolog of LRH-1 in the nematode C. elegans, and we found that NHR-25 is indeed required for resistance to ER stress. Surprisingly, the NHR-25
dependent pathway for ER stress resolution is quite different from the LRH-1 pathway that we initially uncovered in mice. However, further studies revealed
that this pathway is also present in mice, and we are preparing a manuscript that describes this new, evolutionarily conserved pathway for cell stress response.
When a cell is starved, autophagy "recycles" nutrients. Autophagy is induced in the fasted liver and repressed in the fed liver, and we studied the
role of nuclear receptors in this process. As we reported in Nature this year, the bile acid receptor FXR and the fatty acid receptor PPARalpha are activated in
the fed and fasted states, respectively. We showed that an FXR synthetic agonist can shut off autophagy in the fasted liver, while a synthetic PPARalpha
agonist can induce it in the fed state. This provides a novel chemotherapeutic approach to modulate this key cellular process.
We have also recently studied the impact of a very different chemical stress on nuclear receptor function. In Wilson's disease, copper transport is
defective and Cu++ accumulates to high levels in hepatocytes. The structure of the DNA binding domains of the nuclear receptors depends on the presence of
two bound Zn++ atoms. Previous biochemical studies have shown that Cu++ can readily replace Zn++, but the resulting complex cannot bind to DNA. We have
confirmed these results in vitro and in cultured cells, and have shown in a recently accepted manuscript that hepatic nuclear receptor function is impaired in a
mouse model of Wilson's Disease.
ERIC N. OLSON, CHAIR I-0025, The University of Texas Southwestern Medical Center.
Maintenance of skeletal muscle structure and function requires a precise stoichiometry of sarcomeric proteins for proper assembly of the contractile
apparatus. Absence of components of the sarcomere causes nemaline myopathy (NM), a lethal congenital muscle disorder associated with aberrant myofiber
structure and contractility. During the past year, we discovered that loss of a muscle-specific protein, kelch-like family member 40 (KLHL40), causes NM in
mice that closely resembles the human disease. We showed that KLHL40 localizes to the sarcomere and stabilizes a novel muscle-specific protein called
LMOD3, which belongs to a family of proteins that promote actin nucleation. We created LMOD3 null mice and discovered that deficiency of LMOD3 also
causes NM. We then unveiled a novel gene regulatory circuit whereby LMOD3 and KLHL40 regulate the activity of transcription factors that control the
expression of other components of the contractile apparatus. These findings provide insight into the molecular basis of NM.
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Regeneration of injured adult skeletal muscle involves fusion of activated satellite cells to form new myofibers. We discovered a novel membrane
protein called Myomaker that is induced in satellite cells during muscle regeneration. Genetic deletion of myomaker in adult satellite cells completely
abolishes muscle regeneration, resulting in severe muscle destruction after injury. Myomaker is the only muscle-specific protein known to be absolutely
essential for fusion of embryonic and adult myoblasts.
Duchenne muscular dystrophy (DMD) is an inherited X-linked disease caused by mutations in the gene encoding dystrophin, a protein required for
muscle fiber integrity. DMD is characterized by progressive muscle weakness and a shortened life span, and there is no effective treatment. We used a genome
editing method to correct the dystrophin gene (Dmd) mutation in the germ line of mdx mice, a model for DMD, and then monitored muscle structure and
function. The degree of muscle phenotypic rescue in mosaic mice exceeded the efficiency of gene correction, likely reflecting an advantage of the corrected
cells and their contribution to regenerating muscle. With the anticipated technological advances that will facilitate genome editing of postnatal somatic cells,
this strategy may one day allow correction of disease-causing mutations in the muscle tissue of patients with DMD.
Finally, we discovered a conserved micropeptide, which we named myoregulin (MLN), encoded by a skeletal muscle-specific RNA annotated as a
putative long noncoding RNA. MLN shares structural and functional similarity with phospholamban (PLN) and sarcolipin (SLN), which inhibit SERCA, the
membrane pump that controls muscle relaxation by regulating Ca(2+) uptake into the sarcoplasmic reticulum (SR). MLN interacts directly with SERCA and
impedes Ca(2+) uptake into the SR. In contrast to PLN and SLN, which are expressed in cardiac and slow skeletal muscle in mice, MLN is robustly expressed
in all skeletal muscle. Genetic deletion of MLN in mice enhances Ca(2+) handling in skeletal muscle and improves exercise performance. These findings
identify MLN as an important regulator of skeletal muscle physiology and highlight the possibility that additional micropeptides are encoded in the many
RNAs currently annotated as noncoding.
B. MONTGOMERY PETTITT, CHAIR H-0037, The Univesity of Texas Medical Branch.
The molecular recognition problem underlies a large segment of aqueous protein solution chemistry. Protein side chains and backbone play distinct
roles in selecting and packing into a particular structure or interface as well as displaying differential solvation free energies. Both aspects of interface
formation or molecular recognition, binding and folding, are free energy and solubility driven events where local concentration plays a central role. We have
computed mechanisms of solubility and used them as an organizing principle to characterize protein aggregation and recognition. This supplants less well
defined concepts such as hydrophobicity. Solubility is a chemically well-defined thermodynamic quantity for any multicomponent solution. We have made the
first quantitative theoretical estimate for a peptide and have completed solubility studies with our new theoretical methods on up to four component liquids. We
have made quantitative comparisons with NMR experiments on the equilibrium and dynamics of molecular recognition. We found remarkable agreement
leading to a consistent interpretation of the data. However we find there are underlying model dependencies. While the theoretical basis is apparently sound the
underlying force fields were not parameterized to yield accurate phase transitions or all combinations of recognition, especially where a conformational
manifold of states is coupled to the solution thermodynamics. Our most recent work shows that the ratio or equilibrium between ordered and disordered states
can be strongly dependent.
LASZLO PROKAI, CHAIR BK-0031, University of North Texas Health Science Center.
In the grant year of 2014/2015, I fully described the NAD(P)H–dependent reductive aromatization of steroidal para-quinols to estrogen through
computational chemistry as part of my Research Objective A. I revealed for the first time that the enzyme-catalyzed hydride-transfer step involving a βaddition is endergonic, but it is followed by a hugely exergonic water elimination; hence, it proceeds spontaneously making the overall process also exergonic.
Moreover, I published a comprehensive paper focusing on translational medicine to utilize the most relevant representative of steroidal para-quinols (10β,17βdihydroxyestra-1,4-dien-3-one, which we call DHED) as a brain-selective bioprecursor prodrug of 17β-estradiol. As part of my Research Objective B, I have
developed a liquid chromatography-tandem mass spectrometry bioassay to measure acetylcholine (ACh, an important small-molecule neurotransmitter) even in
mouse brain microdialysates. This allowed me to contribute to the development of an 'opto-dialysis probe' that is the first to couple selective optical stimulation
(optogenetics) with simultaneous in vivo microdialysis, permitting the measurement of local neurotransmitter concentrations and application of
pharmacological agents. In pursuit of Research Objective C, I have successfully evaluated zebrafish (Danio rerio) embryos as model organisms and moved
from in vitro to an in vivo paradigm to survey protein targets of reactive carbonyl damage.
JAMES C. SACCHETTINI, CHAIR A-0015, Texas A&M University.
Our lab continues to increase its capabilities and efforts in drug discovery, lead-optimization and hit-2-lead programs especially regarding the M
tuberculosis (Mtb) drug targets AccD6 and Pks13. AccD6 is vital for cell envelope and lipid biosynthesis. The disruption of this pathway leads to rapid cell
death. We have discovered that AccD6 is inhibited by several herbicide-based compounds and have synthesized and tested over 200 compounds in this series
to remove potential liabilities and improve potency by greater than 10-fold. New compounds are highly effective against Mtb and parasites such as
cryptosporidium. We are currently carrying out mouse efficacy studies of Mtb infection, and have begun testing these inhibitors against a panel of parasites in
order to fully evaluate their potential. Pks13 is a critical enzyme in the mycolic acid biosynthetic pathway which is required for the virulence and survival of
mycobacteria, thus making it an ideal target for inhibitor discovery. Through chemical synthesis, we have developed a SAR, and the most potent inhibitor has a
~10-fold increased potency (IC 50 : 0.3 µM). The efficacy data from the mouse models show that treatment led to significant reduction in the bacterial burden in
both lungs and spleen in TB infected mice when compare to untreated controls. Moreover, the anti-Mtb activity of the compound was similar to that of INH.
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In addition, we collaborated with Dr. Junjie Zhang (A-1863) and elucidated the role of the Mtb ribosomal silencing factor (RsfS). RsfS slows cell
growth by inhibiting protein synthesis during periods of diminished nutrient availability. The crystal structure of Mtb RsfS, together with the cryo-electron
microscopy (EM) structure of the large subunit of the ribosome, reveals how inhibition of protein synthesis by RsfS occurs. RsfS binds to the large subunit of
the ribosome at L14 which when occupied blocks the association of the small 30S subunit. Although Mtb RsfS is a dimer in solution, only a single subunit
binds to the 50S ribosome. The overlap between the dimer interface and the L14 binding interface confirms that the RsfS dimer must first dissociate to a
monomer in order to bind to L14. RsfS interacts primarily through electrostatic and hydrogen bonding to L14. The EM structure shows extended rRNA density
that it is not found in the E. coli ribosome, the most striking of these being the extended RNA helix of H54a.
GUSTAVO E. SCUSERIA, CHAIR C-0036, Rice University.
During the past year, we have continued to develop novel quantum chemistry methods. Our focus remains on methodology for both molecules and
systems with periodic boundary conditions (surfaces and bulk materials), and it involves both density functional and wavefunction methods. Our main efforts
have focused on symmetry breaking and restoration techniques, novel forms of coupled cluster theory, and a quantum embedding theory based on the oneparticle density matrix.
ERIC E. SIMANEK, CHAIR P-0008, Texas Christian University.
This report covers the fifth year of activities at Texas Christian University. Research highlights over the last period include:
1. Dendrimer Synthesis. Efforts in dendrimer synthesis have focused on strategies for accelerating reactions with microwaves and the influence the
interior groups have on the solubility of the construct.
2. Therapy and Diagnostics. Anticancer efforts are now being supported by other funding agencies. These efforts include the evaluation of
theranostics wherein therapeutic peptides and imaging agents are attached to a single dendrimer. The use of these materials as antimicrobials has commenced
during this period. Exploratory work for the use of these polymers as antimicrobials has been submitted for publication. The biolabile linkers comprising
triazines has also been advanced.
3. Education Efforts. Efforts focused on the introduction of "Anchovy Jenga" to teach food webs in elementary schools. In collaboration with the
College of Education, a research report has been submitted for publication and a conference talk will be given. The Pangea Mat & Cutter, a tool for teaching
plate tectonics in middle school, continues to reach >100,000 students each year. Carolina Scientific and Amazon distribute the product. The Dance of the
Continents continues with two to four shows annually.
JOHN L. SPUDICH, CHAIR AU-0009, The University of Texas Health Science Center at Houston.
This year we made a notable discovery of a family of rhodopsins that carry out a function previously unknown to occur in nature: light-gated
channel conduction of anions (Govorunova et al., Science 2015). Light-gated rhodopsin cation channels, which we had originally reported as membranedepolarizing phototaxis receptors in chlorophyte algae, have transformed neuroscience research through their use as membrane-depolarizing optogenetic tools
for targeted photoactivation of neuron firing. However, photosuppression of neuronal action potentials has been limited by the lack of efficient tools for
membrane hyperpolarization. The new family we found, Anion Channel Rhodopsins (ACRs) from cryptophyte algae, provide highly sensitive and efficient
membrane hyperpolarization and neuronal silencing through light-gated chloride conduction. ACRs strictly conduct anions, completely excluding protons and
larger cations, and hyperpolarize the membrane of cultured animal cells with ~100-fold faster kinetics at less than one-thousandth of the light intensity than
required by the most efficient currently available optogenetic proteins. The natural ACRs provide a system for study of chemical mechanisms of anion
conduction with the temporal resolution provided by light, and also enables optogenetic inhibition with unprecedented light sensitivity and temporal precision.
In other projects we made progress as follows: (i) We applied laser flash photolysis to resolve the complete photochemical reaction cycle of a cation
channelrhodopsin with nanosecond resolution. (ii) We applied FTIR and resonance Raman spectroscopy to characterize light-induced proton transfers, key
chemical events occurring in rhodopsin photochemical reaction cycles. (iii) We applied spin labeling and EPR difference spectroscopy to characterize Na+specific transmembrane helix conformations in a dual-function cation-pumping microbial rhodopsin.
CHERYL LYN WALKER, CHAIR BE-0023, Texas A&M University Health Science Center.
Tumor Suppressor Function at the Peroxisome: Peroxisomes are highly metabolic, autonomously replicating organelles. They are required for
many cellular functions, such as β-oxidation of fatty acids, but carry a tremendous liability for the cell, as they generate large amounts of reactive oxygen
species (ROS). Until now, how cells regulate peroxisome number, or remove dysfunctional peroxisomes to maintain peroxisome homeostasis was unknown,
making this a critical question in cell biology. My group was the first to Identify tumor suppressors and cell signaling pathways that function at the peroxisome
to regulate homeostasis. We found that the tumor suppressor and DNA repair protein, ATM, "moonlights" in the cytoplasm, where it activates the TSC tumor
suppressor in response to ROS, followed by our discovery that the TSC tumor suppressor itself localized to peroxisomes, making this the first signaling node
shown to reside at this organelle. Most recently, in our paper accepted in Nature Cell Biology this month, we showed that ATM phosphorylates peroxisomes
producing excessive ROS to target them for autophagy (pexophagy). This finding is significant, as it identifies the first kinase (ATM) resident at the
peroxisome, and provides for a model, where ROS serves as a "rheostat" that allows the cell to regulate peroxisome number and target dysfunctional
peroxisomes for destruction by activating ATM and TSC2 to induce pexophagy.
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Developmental Reprogramming of the Epigenome by Environmental Exposures. Environmental exposures during critical periods of
development can permanently reprogram normal physiological responses to increase susceptibility to disease later in life, a process termed developmental
reprogramming. My group is one of the leaders in identifying epigenetic changes induced by environmental exposures that cause developmental
reprogramming. We have now identified a pathway by which environmental exposure to endocrine disrupting compounds (EDCs) disrupt the cell's epigenetic
machinery to reprogram the epigenome and increase prostate cancer risk. We found that EDCs activate PI3K/AKT signaling to increase mixed lineage
leukemia (MLL1) cleavage and activation. MLL1 is a methyltransferase responsible for histone the H3K4me3 epigenetic mark on chromatin of actively
transcribed genes. In the developing prostate, EDCs-induced MLL1 activation increased H3K4me3 methylation of genes such as prostastateins and kallikreins,
and genes in the prostate cancer KEGG pathway, with increased H3K4me3 and elevated basal and androgen-responsive gene expression of reprogrammed
genes persisting into adulthood. These data identify PI3K/AKT signaling as a mechanism for MLL1 activation that is vulnerable to disruption by
environmental exposures during development, and link MLL1 activation by EDCs to increased H3K4me3 and developmental reprogramming of genes that
participate in the development of prostate cancer.
STEVEN WEINBERG, CHAIR F-0014, The University of Texas at Austin.
During this grant year Steven Weinberg continued his research on the fundamentals of quantum mechanics. His previous work on a new approach
to quantum mechanics was published in Phys. Rev. A 90, 042102 (2014), and described by him in a talk at the Arnowitt Memorial Symposium at Texas A&M
University in September 2014. He has done new work showing how the usual "Copenhagen" rules for the results of measurements in quantum mechanics can
arise from interaction with the environment that will be published in a new section of his book "Lectures on Quantum Mechanics," in the second edition of this
book. Much of his work in this period was devoted to the completion of this new edition, to be published in 2015 by Cambridge University Press, and of a new
book on the history of physics and astronomy, "To Explain the World," published in the US by HarperCollins in February 2015.
THEODORE G. WENSEL, CHAIR Q-0035, Baylor College of Medicine.
We have combined computational predictions with mutagenesis and fluorescence-based high-throughput assays to uncover the structural features
underlying the differences in endogenous ligand specificity in the ligand-binding domain of metabotropic glutamate receptors. We have identified co-evolved
residues within the dopamine D2 receptor that work in concert to fine-tune the response to dopamine. We have discovered a novel cyclic-AMP-independent
mechanism by which catecholamine activation of beta-adrenergic receptors induces intracellular Ca2+ release. We have determined the structure of the visual
effector enzyme, the cGMP-specific phosphodiesterase PDE6 to 11 Å resolution using cryo-electron microscopy and single particle analysis. We have
developed an efficient expression and purification protocol for ion channels of the TRPV family, and have successfully reconstituted TRPV2 and TRPV4, as
well as modified versions of them, into synthetic lipid vesicles. We have used fluorescence-based assays to compare the ion channel activities of the wildtype
and modified forms. We have determined the structure of TRPV2 to 8 Å resolution by single particle analysis, and are collecting additional data to extend the
resolution. We have determined the structure at low resolution of the homodimeric form of the retinal ion channel protein, TRPM1. We have determined that
the Class III phosphoinositide-3-kinase, Vps34 catalyzes the light-regulated synthesis of phosphatidylinositol-3-phosphate in rod photoreceptor cells, and is
essential for their survival.
PETER G. WOLYNES, CHAIR C-0016, Rice University.
The Bullard-Welch Chair supported trips of groups members working on Welch funded projects as well as participation in meetings by Peter
Wolynes. A visit by David Logan from Oxford was funded by the Chair. The aim of this interaction was to develop new ideas about quantizing the energy
landscape to understand many-body localization and its parallels in single molecules.
JOHN L. WOOD, CHAIR AA-0006, Baylor University.
The Wood group is currently comprised of four graduate students and three postdoctoral fellows. Efforts during the current funding period have
been directed toward the synthesis of four natural product, including: A) Phomoidride D, a naturally occurring inhibitor of RAS farnesyl transferase and
squalene synthase; B) Caseabalansin A, a natural product with activity against PC3 tumor cells; C) Hippolachnin A, a natural product with activity against
fungal meningitis, and; D) Tetrapetalone A, a naturally occurring lipoxygenase inhibitor. The structures of these compounds are illustrated below. All projects
are proceeding and in fact the synthesis of hippolachnin A was completed within the past month and a manuscript describing these efforts has been submitted
to the Journal of the American Chemical Society.
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KAREN L. WOOLEY, CHAIR A-0001, Texas A&M University.
A productive research, education and training program involving the design, preparation and study of unique polymer materials is supported by the
Welch Foundation grant. The W. T. Doherty-Welch Chair in Chemistry at Texas A&M University supports significant portions of the infrastructure that is
directed toward an innovative mission to educate and train a diverse community of scholars (five undergraduate students, twenty-two Ph.D. students, three
postdoctoral associates, and four senior scientists), each conducting research to advance the fundamental knowledge and societal application of functional
polymer materials. The primary motivation is to extend the synthetic control of organic chemistry toward increasingly complex and functional materials over
many dimensions, often by employing hierarchical approaches, and it relies on combinations of organic chemistry, physical chemistry, biology and
engineering. Research advances have included well-defined molecular brush block copolymers having intricate compositions and structures toward ultra-high
resolution photoresists for microelectronics patterning, hybrid organic polymer-inorganic magnetic nanoparticle assemblies designed for environmental cleanup that are capable of capturing crude oil with magnetic recovery, extension of shell crosslinked knedel-like nanoparticles as dual imaging and therapeutic
delivery vessels for treatment of lung cancer and infectious diseases, anti-biofouling coatings that present surface complexities and exhibit modes of passive
and active foulant deterrents for employment in the marine environment, and degradable polymers derived from renewable resources and that undergo
breakdown to release biologically-beneficial and environmentally-resorbable natural product small molecules. The Welch Foundation chair has been critical to
each of these advances, gratefully supporting research efforts that have led to fourteen peer-reviewed published articles, three articles in press, and eight
manuscripts submitted for publication, currently undergoing peer review or revision.
CHAIR AQ-0039, The University of Texas Health Science Center at San Antonio.
As part of part of our efforts to enhance drug discovery capabilities at UTHSCSA, we had obtained permission from the Welch
Foundation to utilize up to $110,000 of the Welch interest accumulation to support hiring of new personnel in the High Throughput Screening Facility (HTSF)
of the CIDD. We utilized $50,250 this year, with the balance being proposed for utilization in the first part of the coming year. These funds were used to
support a part of the salary of the HTSF Director, Dr. Matt Hart, and a new Research Associate, Dr Guming Li. Dr. Li has been a great addition to the HTSF in
that he has the experience to operate independently, and has already mastered operations of all instruments within the facility. He has also significantly
increased efficiency of throughput in the facility. These funds have bridged a period while we stabilize the income to the facility from user fees and
institutional sources, but last year alone, the HTSF was involved in the writing of grants that have garnered $3.8 M in extramural funding.
124
MISCELLANEOUS GRANTS
K-A-0002, GRADUATE RESEARCH ENDOWMENT GRANT PROGRAM, Texas A&M University.
Fifty-seven fellowships were offered to superior students that applied to the chemistry graduate program. Of those offered, thirty-four accepted and
joined the program. Thirty-two of these students have met all departmental expectations with respect to academic progress and performance.
K-C-0003, ATTWELL-WELCH GRADUATE FELLOWS PROGRAM, Rice University.
The funds generated from the Attwell-Welch Graduate Research endowed fund were successful in recruiting nine graduate students to the
Department of Chemistry and thirteen graduate students to the Department of Biochemistry and Cell Biology. All students made substantial progress in their
studies and provided significant support in the labs in which they work.
K-F-0001, GRADUATE RESEARCH ENDOWMENT GRANT PROGRAM, The University of Texas at Austin.
Graduate student recruiting expenses included hotel accommodations and airfare for prospective graduate student visits and other miscellaneous
expenses. The assistance of the Welch Foundation was instrumental in our success at maintaining a first class program. We have continued our recruiting
success with an incoming class of forty students. This success was due in part to the Welch Foundation fellowships we can offer.
L-AU-0002, THE WELCH FOUNDATION ENDOWMENT IN CHEMISTRY AND RELATED SCIENCES, The University of Texas Health
Science Center at Houston.
PRIYATANSH GURHA:
One of the main objectives of my research is to identify and characterize the pathogenic role of (microRNA) miRNA-184 in arrhythmogenic
cardiomyopathy (AC). Arrhythmogenic cardiomyopathy is a gradual replacement of cardiac myocytes by fibro-adipocytes, which leads to cardiac arrhythmias,
dysfunction and sudden death. Previously, we identified MiR-184 as the most down-regulated miRNA (~10-fold) in an in vitro model of AC. Now we show
that this miR is also down-regulated in the heart and in the neonatal cardiac myocytes of mouse models of AC. Furthermore, miR-184 is developmentally
regulated in the mouse cardiac myocytes, as its levels were ~10-fold higher in cardiac myocytes isolated from the newborn mice, as compared to adult
myocytes, and intermediate in myocytes isolated from three week old mice. Ingenuity pathway analysis of paired miR-184 and mRNA sequencing data
identified cell proliferation, differentiation and death as the major affected functions. Knock down of miR-184 by shRNA reduced cellular
proliferation/viability, increased apoptosis, and enhanced adipogenesis. Levels of over a dozen regulators of lipid synthesis were increased along with fat
droplets. Bisulfite sequencing identified differential hypermethylation of the CpG sites at the upstream region of miR-184. Treatment with 5-aza-2'deoxycytidine, a demethylation agent, partially rescued suppressed miR-184 levels. However, activation or suppression of the Hippo and the canonical Wnt
signaling pathways, implicated in the pathogenesis of AC, did not affect miR-184 levels. Likewise, miR-184 over-expression or suppression did not affect the
Hippo and Wnt signaling. In conclusions, miR-184 levels are suppressed in the AC models, partially because of hypermethylation of the CpG sites at its
genomic regions. MiR-184 by regulating cellular proliferation and differentiation contributes to the pathogenesis of AC.
VIHANG NARKAR:
(1) PGC1beta is a nuclear receptor co-activator expressed in multiple tissues, and is primarily known for its role in metabolic regulation. We have
discovered using gain and loss-of function mouse models that PGC1beta is a negative regulator of angiogenesis. When activated in muscle cells (in context of
ischemic muscle disease), PGC1 beta activates a anti-angiogenic gene transcription program, which results in synthesis and release of anti-angiogenic factors
that inhibit angiogenesis. PGC1beta has similar effect in endothelial cells, which are building blocks of blood vessels. Interestingly PGC1beta is induced under
conditions such as type II diabetes, which lead to vascular angiopathy in the skeletal muscles. The results from this research were published in a Cell Reports
paper. Interestingly, PGC1beta mediated anti-angiogenic program also results in muscle wasting, which we are further exploring.
(2) In another project, we have found that nuclear receptor ERRalpha is also a negative regulator of angiogenesis in endothelial cells. However, its
mechanism differs from PGC1beta in that, ERRalpha transcriptionally blocks the expression of HIF2alpha, which is a master pro-angiogenic transcriptional
factor in the endothelial cells. The ERRalpha driven negative angiogenesis seems to be important in the proper regulation of retinal angiogenesis, and seems to
have implications in diabetic retinopathy, which is a disease of excessive angiogenesis and leaky vessels in the eye. This work is currently being prepared for
publication. Another area where our work on ERRalpha and HIF2alpha interaction may have implication in is tumor metabolism and angiogenesis.
QINGCHUN TONG:
With this support, we have established a new optogenetic method in the lab. We have obtained essential equipment for the setup and recruited an
electrophysiologist to perform optogenetic recording experiments. We have successfully set up the optogenetic paradigm in the lab for both brain slice
recording and live animal behavior. Using this powerful approach, we have explored the role of novel groups of hypothalamic neurons in feeding regulation.
Excitingly, we have identified a novel group of GABAergic neurons in the lateral hypothalamus in promoting feeding. Specifically, these neurons promote
feeding through GABAergic projections to paraventricular hypothalamic (PVH) neurons. To explore the physiological significance of these findings, we have
studied GABAergic neurons in the hypothalamus by disrupting GABA release from a novel group of GABAergic neurons (including LH GABAergic
neurons). We found that GABA release from these neurons were required for nocturnal feeding and hyperphagia induced by neuropeptide Y (NPY), a wellknown anorexic peptide with unclear underlying feeding-promoting mechanism.
125
We also examined the function of GABAergic input to PVH neurons to explore whether PVH neurons are downstream neurons of GABA release.
We found that disruption of GABAergic input to PVH neurons led to a reduction of nocturnal feeding and blunted NPY hyperphagic response. These findings
collectively demonstrated a GABAergic projection of hypothalamic GABAergic neurons to PVH in nocturnal feeding and NPY hyperphagia. These results
have been accepted for publication in the Journal of Neuroscience (Kim et al., 2015).
DACHUN WANG:
Disease-specific iPSCs are useful tools for modeling disease and developing therapeutic strategy. However genetic abnormalities caused by vector
integrations and low efficiency in generating iPSCs, as well as difficulty in obtaining a homogenous population of iPSC derived cell types, are still major
obstacles. Recently, we have developed a site-specific targeting strategy to generate genetic mutation-free and reprogramming factor-free iPSCs (Yan et al.,
Stem Cells 2014). With this novel technique, we have generated "clinical grade" patient-derived iPSC types with SPB deficiency (121ins2) or SPC mutation
(del91-93) for the proposed studies. To isolate the disease-specific ATII cells, we introduced a dual transgene (SPC promoter/neomycin + inducible mature
SPB or inducible mature SPC gene) into iPSCs. Thus, derived ATII cell types can be purified and conditionally induced to express mature SPB or mature SPC
in a dose-dependent manner to analyze the extent to which aberrantly processed proSPB and/or proSPC contribute to surfactant dysfunction. As expected, we
have generated essentially pure populations of "clinical grade" human SPB deficient and SPC mutated iPSC derived ATII cell phenotypes, and demonstrated
that the derived surfactant protein deficient ATII cell types can be reliable model for the proposed study. Currently, we are working on microRNA array study
to define microRNA mediated surfactant protein processing pathways. We expect that the proposed study will provide significant insight into the mechanisms
underlying the disease processes for developing novel therapeutic strategies for recovering surfactant metabolism and function of affected ATII cells. In
addition, with the generated human iPSCs, we are the first lab that have identified a lung differentiation axis of LSC-BASC-ATIIC and revealed a novel role of
SENP1 in directing lung lineage-specific differentiation, which will allow us to develop a novel strategy to target the endogenous repair pathways for repair of
injured lung (our finding has recently been submitted to Cell Stem Cell).
L-C-0004, J. EVANS ATTWELL-WELCH POSTDOCTORAL FELLOWSHIP ENDOWMENT IN CHEMISTRY, Rice University.
ALEJANDRO MANJAVACAS:
Since June 2014, I have been working in different projects within the group of Prof. Nordlander. First, in collaboration with the groups of Prof.
Halas and Prof. Garcia de Abajo from ICFO (Spain), we have demonstrated both experimentally and theoretically that charged polycyclic aromatic
hydrocarbons support intense, narrow-band absorption in the visible regime with extreme electrical tunability. Then, in collaboration with the group of Prof.
Garcia de Abajo from ICFO (Spain) and Prof. Greffet from Institut d'Optique (France), we have shown that it is possible to engineer the thermal emission of
arrays of graphene nanoantennas to design tunable optical-to-thermal converters that operate in the infrared part of the spectrum. In a different project, we have
developed an algorithm for performing Electron Energy Loss Spectroscopy (EELS) calculations using a FDTD numerical solver, which we have used to
interpret the EELS measurements closely-spaced plasmonic dimers obtained in the group of Prof. Wang from Sanford University, and to analyze the plasmonic
response of silver nanosquares in collaboration with the group of Prof. Botton from McMaster University (Canada). On a different topic, we have studied the
quantum effects associated to charge transfer plasmons supported by metallic dimers. Furthermore, in collaboration with the group of Prof. Halas, we have
helped to understand the plasmonic response of high purity aluminum nanocrystals synthesized, as well as to interpret the origin of the photocurrent measured
in metallic nanostructures. Finally my ongoing projects include, among others, the characterization of a new mechanism to narrow the plasmonic resonances of
aluminum nanocrystals through the interaction with aluminum nanofilms.
L-E-0001, ENDOWMENT IN CHEMISTRY AND RELATED SCIENCES (TcSUH), University of Houston.
Professor Yao's overall research objective is to understand the correlation between sodium ion intercalation and the interlayer distance of
nanostructurally tailored two-dimensional layered metal chalcogenides. In addition to previous work on PEO–intercalated MoS 2 composites, studies of the
electrochemical performance of Li 3 VO 4 nanoparticles embedded in graphene nanosheets and of carbon-coated rhombohedral Li 3 V 2 (PO 4 ) 3 in lithium cells
have been completed. An effective solvent engineering process for controlled perovskite crystal growth with a wide window for processing uniform and dense
methyl ammonium lead iodide perovskite films for use in planar solar cells has been developed.
Professor Yang has completed the construction of his experimental apparatus for both time-resolved and time-integrated experiments for materials
and interfacial studies. The results of ultrafast electronic and structural dynamics of CdTe and their dependence on the surface stoichiometry and interfacial
interactions will be published soon. For materials studies, single crystals of V 3 O 5 were synthesized and the photoinduced dynamics measured at different laser
fluences. Below an estimated threshold of ≤:8 mJ/cm2, the transient reflectivity signals remain similar and can be normalized based on the laser fluence used.
Above this threshold, a clearly different dynamical response was seen accompanied by ultrafast changes in the diffraction intensity. The evidence supports our
model that the energy requirements for the dynamical and thermodynamic phase transitions are comparable.
Professor Brgoch has established a research program for synthesizing and characterizing novel functional inorganic materials and is now
investigating rare-earth substituted phosphors for application in solid state lighting. Using computation, potential alkaline-earth carbonitride materials
containing Eu2+ or Ce3+ as the luminescent center have been identified. The research has also focused on developing new methods of using ab initio density
functional theory to predict materials properties of inorganic materials. The work has led to the acceptance of one peer reviewed publication predicting the
thermal conductivity in novel thermoelectric materials.
126
Professor Chen research is concerned with searching for cheap, earth-abundant and efficient catalysts to replace platinum for hydrogen production
via water splitting. Initial studies have focused on enhancing the performance of transition metal dichalcogenides particularly tungsten sulfide by improving the
electrode structure. A drastic improvement in the kinetics of hydrogen evolution has been obtained by arranging WS 2 /WS 3 catalysts into three-dimensional
porous architectures of (WS 2 /WS 3 )/graphene/Ni foam. The catalysts show very good activity in an acidic electrolyte (0.5 M H 2 SO 4 ), featured by a low Tafel
slope, a high cathode current density of 10 mA/cm2, and long-term durability.
L-C-0003, NORMAN HACKERMAN – WELCH FOUNDATION INVESTIGATORSHIP IN NANOSCIENCE AND TECHNOLOGY
FOR JUNIOR FACULTY, Rice University.
We are very grateful for the funds provided by the Norman Hackerman - Welch Foundation Investigatorship in Nanoscience and Technology for
Junior Faculty, which have allowed us in past years to recruit several outstanding junior faculty members. As you know, last May the foundation approved that
funds from this endowment can be used for recruitment of a new junior hire in synthetic organic chemistry in the Department of Chemistry. While we were
unable to utilize the Hackerman - Welch Investigatorship endowment for such a hire this fiscal year, we will be communicating with you separately regarding a
request from Rice that the Foundation allow us to proceed with similar use of the endowment distribution to bring in a junior faculty member whose talent is in
line with the prestige of the award and with Rice's Chemistry Department. We look forward to providing you further updates on this endeavor next year and
remain sincerely appreciative of the foundation's support of the Department of Chemistry through this fund.
H-C-0034 EQUIPMENT GRANT, Rice University.
The generous funding made available to us by the Welch Foundation through the 2007 equipment grant was allocated to Professors K.C. Nicolaou, George
Phillips, and Peter Wolynes in the Department of Chemistry for start-up equipment. You will see on the enclosed financial statement that there were no
expenditures on the current-use grant over the course of the fiscal year. These faculty remain grateful to the Welch Foundation for the flexibility and support
these funds provide for their labs and research.
H-E-0041, CENTER OF EXCELLENCE IN POLYMER CHEMISTRY, University of Houston.
The most significant development is our successful hiring of Professor Maurice Brookhart from the University of North Carolina at Chapel Hill,
who accepted our offer of a tenured professor position at UH effective September 1, 2015. Professor Brookhart is undoubtedly one of the most respected
scientists in the world. Among his many accolades, he has four national ACS awards (the ACS Award in Organometallic Chemistry, Arthur C. Cope Award,
ACS Award in Polymer Chemistry, and ACS Gabor A. Somorjai Award for Creative Research in Catalysis) and is a member of the National Academy of
Sciences. He will occupy new synthetic laboratories currently under construction as part of UH's cost-sharing commitment for the Foundation's grant to
support the Center. Because of Professor Brookhart's expertise and reputation in polymer catalysis, his hiring will help us tremendously in attracting other
faculty and researchers to the Center.
A national search is in progress to hire an established academic or industrial chemistry researcher at the Associate or Full Professor level to assume
the scientific and administrative leadership role of Center Director. The University has committed substantial salary funds for the position and a majority of the
Welch grant ($2.5M) will be used for his or her start-up costs and to purchase shared Center equipment. To attract the best possible pool of candidates for this
leadership position, the Department of Chemistry is working closely with the UH Corporate Relations Office to secure external funding to elevate the offer to
an endowed chair. The leading candidate for the Director position is a prominent chaired professor whose research is focused on the application of polymer
chemistry to materials research. In a related effort to hire polymer faculty, the UH Department of Chemical and Biomolecular Engineering (ChBE) is pursuing
a senior faculty member from one of the top engineering departments in the country. The candidate's expertise, the synthesis of novel functional
organic/polymeric materials, would complement the expertise of faculty members in ChBE and UH Chemistry, as well as researchers in the Texas Medical
Center. The ChBE hire would occupy new research laboratories in the $51 million Multi-Disciplinary Research and Engineering Building currently under
construction on the UH campus. Efforts to bring a second faculty member to ChBE with expertise in polymer chemistry/engineering are expected to commence
during the Fall 2015 semester.
To fulfill UH's cost-sharing commitment to provide the Center with state-of-the-art laboratories, the University has undertaken the construction of
synthetic chemistry laboratories with 21 chemical fume hoods, instrumentation laboratories, and faculty and student offices for Center faculty totaling
approximately 4800 ft2 on the 4th floor of the Science Teaching Laboratory Building at a cost of $3.3M. Construction began April 1 of this year with a
tentative completion date of October 1. The research groups of Professor Brookhart, the Center Director, and a future junior or senior polymer chemistry hire
will occupy the new STL laboratories.
In summary, we are making good progress toward our goal of establishing a nationally recognized Center of Excellence in Polymer Chemistry. The
generous financial support of the Welch Foundation has served as a critically important catalyst for our efforts. My colleagues and I greatly appreciate the
support of the Welch Foundation.
127
PUBLICATIONS BY PRINCIPAL INVESTIGATORS REPORTED DURING 2014 – 2015
Research Grants ................................................................................................................................................ 129
Endowed Chairs ............................................................................................................................................... 203
Departmental Grants ......................................................................................................................................... 217
Other Grants ..................................................................................................................................................... 222
128
RESEARCH GRANTS
46121.
Shayan Hemmatiyan, Marco Polini, ARTEM B. ABANOV, Grant A-1678, (Texas A&M University), Allan H. MacDonald and Jairo Sinova,
46122.
Omar N. Akram, David J. DeGraff, Jonathan H. Sheehan, Wayne D. Tilley, Robert J. Matusik, JUNG-MO AHN, Grant AT-1595, (The University
“Stable Path to Ferromagnetic Hydrogenated Graphene Growth”, Physical Review B, 90, 035433(1-7), (2014).
of Texas at Dallas) and Ganesh V. Raj, “Tailoring Peptidomimetics for Targeting Protein-Protein Interactions”, Molecular Cancer Research, 12,
967-978, (2014).
46123.
Bikash Manandhar and JUNG-MO AHN, Grant AT-1595, (The University of Texas at Dallas), “Glucagon-Like Peptide-1 (GLP-1) Analogs:
Recent Advances, New Possibilities and Therapeutic Implications”, Journal of Medicinal Chemistry, 58, 1020-1037, (2015).
46124.
Jie Sun and HAL S. ALPER, Grant F-1753, (The University of Texas at Austin), “Metabolic Engineering of Strains: from Industrial-Scale to
Lab-Scale Chemical Production”, Journal of Industrial Microbiology and Biotechnology, 42, 423-436, (2015).
46125.
Leqian Liu, Peter Otoupal, Anny Pan and HAL S. ALPER, Grant F-1753, (The University of Texas at Austin), “Increasing Expression Level and
Copy Number of a Yarrowia lipolytica Plasmid Through Regulated Centromere Function”, FEMS Yeast Research, 14, 1124-1127, (2014).
46126.
Leqian Liu, Anny Pan, Caitlin Spofford, Nijia Zhou and HAL S. ALPER, Grant F-1753, (The University of Texas at Austin), “An Evolutionary
Metabolic Engineering Approach for Enhancing Lipogenesis in Yarrowia lipolytica”, Metabolic Engineering, 29, 36-45, (2015).
46127.
Nikolay Burnaevskiy, Tao Peng, L. Evan Reddick, Howard C. Hang and NEAL M. ALTO, Grant I-1704, (The University of Texas Southwestern
Medical Center), “Myristoylome Profiling Reveals a Concerted Mechanism of ARF GTPase Deacylation by the Bacterial Protease IpaJ”, Molecular
Cell, 58, 110-122, (2015).
46128.
Pai-Yen Chen, Haiyu Huang, Deji Akinwande and ANDREA ALÙ, Grant F-1802, (The University of Texas at Austin), “Graphene-Based
Plasmonic Platform for Reconfigurable Terahertz Nanodevices”, ACS Photonics, 1, 647-654, (2014).
46129.
Amir Nader Askarpour, Yang Zhao and ANDREA ALÙ, Grant F-1802, (The University of Texas at Austin), “Wave Propagation in Twisted
Metamaterials”, Physical Review B, 90, 054305(1-9), (2014).
46130.
P.-Y. Chen, M. Farhat, A. N. Askarpour, M. Tymchenko and ANDREA ALÙ, Grant F-1802, (The University of Texas at Austin), “Infrared
Beam-Steering Using Acoustically Modulated Surface Plasmons Over a Graphene Monolayer”, Journal of Optics, 16, 094008(1-9), (2014).
46131.
Yanwen Wu, Chengdong Zhang, N. Mohammadi Estakhri, Yang Zhao, Jisun Kim, Matt Zhang, Xing-Xiang Liu, Greg K. Pribil, ANDREA ALÙ,
Grant F-1802, (The University of Texas at Austin), Chih-Kang Shih and Xiaoqin Li, “Intrinsic Optical Properties and Enhanced Plasmonic
Responses of Epitaxial Silver”, Advanced Materials, 26, 6106-6110, (2014).
46132.
Francesco Monticone and ANDREA ALÙ, Grant F-1802, (The University of Texas at Austin), “The Quest for Optical Magnetism: from SplitRing Resonators to Plasmonic Nanoparticles and Nanoclusters”, Journal of Materials Chemistry C, 2, 9059-9072, (2014).
46133.
Yang Zhao, Xing-Xiang Liu and ANDREA ALÙ, Grant F-1802, (The University of Texas at Austin), “Recent Advances on Optical
Metasurfaces”, Journal of Optics, 16, 123001(1-14), (2014).
46134.
Xumin Ding, Francesco Monticone, Kuang Zhang, Lei Zhang, Dongliang Gao, Shah Nawaz Burokur, Andre de Lustrac, Qun Wu, Cheng-Wei Qiu
and ANDREA ALÙ, Grant F-1802, (The University of Texas at Austin), “Ultrathin Pancharatnam−Berry Metasurface with Maximal CrossPolarization Efficiency”, Advanced Materials, 27, 1195-1200, (2015).
46135.
Ya-Lan Wang, Nasim Mohammadi Estakhri, Amber Johnson, Hai-Yang Li, Li-Xiang Xu, Zhenyu Zhang, ANDREA ALÙ, Grant F-1802, (The
University of Texas at Austin), Qu-Quan Wang and Chih-Kang (Ken) Shih, “Tailoring Plasmonic Enhanced Upconversion in Single
NaYF4:Yb3+/Er3+ Nanocrystals”, Scientific Reports, 5, 10196(1-7), (2015).
46136.
Francesco Monticone and ANDREA ALÙ, Grant F-1802, (The University of Texas at Austin), “Leaky-Wave Theory, Techniques and
Applications: from Microwaves to Visible Frequencies”, Proceedings of the IEEE, 103, 793-821, (2015).
46137.
J. Sebastian Gomez-Diaz, Mykhailo Tymchenko and ANDREA ALÙ, Grant F-1802, (The University of Texas at Austin), “Hyperbolic Plasmons
and Topological Transitions Over Uniaxial Metasurfaces”, Physical Review Letters, 114, 233901(1-6), (2015).
46138.
Sanmitra Barman, Lei You, Ran Chen, Vlad Codrea, Grace Kago, Ramakrishna Edupuganti, Jon Robertus, Robert M. Krug and ERIC V.
ANSLYN, Grant F-1151, (The University of Texas at Austin), “Exploring Naphthyl-Carbohydrazides as Inhibitors of Influenza A Viruses”,
European Journal of Medicinal Chemistry, 71, 81-90, (2014).
46139.
Sanmitra Barman and ERIC V. ANSLYN, Grant F-1151, (The University of Texas at Austin), “Rapid Determination of Enantiomeric Excess of
α-Chiral Aldehydes Using Circular Dichroism Spectroscopy”, Tetrahedron, 70, 1357-1362, (2014).
129
46140.
Sanmitra Barman, Katharine L. Diehl and ERIC V. ANSLYN, Grant F-1151, (The University of Texas at Austin), “The Effect of Alkylation,
Protonation and Hydroxyl Group Substitution on Reversible Alcohol and Water Addition to 2- and 4-Formyl Pyridine Derivatives”, RSC Advances,
4, 28893-28900, (2014).
46141.
Sara Stewart, Michelle Adams Ivy and ERIC V. ANSLYN, Grant F-1151, (The University of Texas at Austin), “The Use of Principal Component
Analysis and Discriminant Analysis in Differential Sensing Routines”, Chemical Society Reviewss, 43, 70-84, (2014).
46142.
P. Metola, S. M. Nichols, B. Kahr and ERIC V. ANSLYN, Grant F-1151, (The University of Texas at Austin), “Well Plate Circular Dichroism
Reader for the Rapid Determination of Enantiomeric Excess”, Chemical Science, 5, 4278-4282, (2014).
46143.
Jason Lee and AARON B. BAKER, Grant F-1836, (The University of Texas at Austin), “Computational Analysis of Fluid Flow Within a Device
for Applying Biaxial Strain to Cultured Cells”, Journal of Biomechanical Engineering, 137, 051006(1-7), (2015).
46144.
Victoria Le, Collin G. Johnson, Jonathan D. Lee and AARON B. BAKER, Grant F-1836, (The University of Texas at Austin), “Murine Model of
Femoral Artery Wire Injury with Implantation of a Perivascular Drug Delivery Patch”, Journal of Visualized Experiments, 96, e52403(1-7), (2015).
46145.
Chengyi Tu, Subhamoy Das, AARON B. BAKER, Grant F-1836, (The University of Texas at Austin), Janeta Zoldan and Laura J. Suggs,
“Nanoscale Strategies: Treatment for Peripheral Vascular Disease and Critical Limb Ischemia”, ACS Nano, 9, 3436-3452, (2015).
46146.
Anne M. Marti, Mylinh Van and KENNETH J. BALKUS, JR., Grant AT-1153, (The University of Texas at Dallas), “Tuning the Crystal Size
and Morphology of the Substituted Imidazole Material, SIM-1”, Journal of Porous Materials, 21, 889-902, (2014).
46147.
Imalka Munaweera, Bhuvaneswari Koneru, Yi Shi, Anthony J. Di Pasqua and KENNETH J. BALKUS, JR., Grant AT-1153, (The University of
Texas at Dallas), “Chemoradiotherapeutic Wrinkled Mesoporous Silica Nanoparticles for Use in Cancer Therapy”, APL Materials, 2, 113315(1-13),
(2014).
46148.
Daniel N. Tran, Anne M. Marti and KENNETH J. BALKUS, JR., Grant AT-1153, (The University of Texas at Dallas), “Electrospun
Zeolite/Cellulose Acetate Fibers for Ion Exchange of Pb2+”, Fibers, 2, 308-317, (2014).
46149.
Sajani A. Basnayake, Jie Su, Xiadong Zou and KENNETH J. BALKUS, JR., Grant AT-1153, (The University of Texas at Dallas), “CarbonateBased Zeolitic Imidazolate Framework for Highly Selective CO2 Capture”, Inorganic Chemistry, 54, 1816-1821, (2015).
46150.
A. Lowe, J. Bills, R. Verma, L. Lavery, K. Davis and KENNETH J. BALKUS, JR., Grant AT-1153, (The University of Texas at Dallas),
“Electrospun Nitric Oxide Releasing Bandage with Enhanced Wound Healing”, Acta Biomaterialia, 13, 121-130, (2015).
46151.
Imalka Munaweera, Jessica Hong, Alicia D’Souza and KENNETH J. BALKUS, JR., Grant AT-1153, (The University of Texas at Dallas),
“Novel Wrinkled Periodic Mesoporous Organosilica Nanoparticles for Hydrophobic Anticancer Drug Delivery”, Journal of Porous Materials, 22, 110, (2015).
46152.
Farrukh Vohidov, Sarah E. Knudsen, Paul G. Leonard, Jun Ohata, Michael J. Wheadon, Brian V. Popp, John E. Ladbury and ZACHARY T.
BALL, Grant C-1680, (Rice University), “Potent and Selective Inhibition of SH3 Domains with Dirhodium Metalloinhibitors”, Chemical Science,
6, 4778-4783, (2015).
46153.
Farrukh Vohidov, Jane M. Coughlin and ZACHARY T. BALL, Grant C-1680, (Rice University), “Rhodium(II) Metallopeptide Catalyst Design
Enables Fine Control in Selective Functionalization of Natural SH3 Domains”, Angewandte Chemie International Edition, 54, 4587-4591, (2015).
46154.
Brian V. Popp, Dillon H. Miles, Jake A. Smith, Irene M. Fong, Matteo Pasquali and ZACHARY T. BALL, Grant C-1680, (Rice University),
“Stabilization and Functionalization of Single-Walled Carbon Nanotubes with Polyvinylpyrrolidone Copolymers for Applications in Aqueous
Media”, Journal of Polymer Science, Part A: Polymer Chemistry, 53, 337-343, (2015),
46155.
ZACHARY T. BALL, Grant C-1680, (Rice University), “Molecular Recognition in Protein Modification with Rhodium Metallopeptides”,
Current Opinion in Chemical Biology, 25, 98-102, (2015).
46156.
Jane M. Coughlin, Rituparna Kundu, Julian C. Cooper and ZACHARY T. BALL, Grant C-1680, (Rice University), “Inhibiting Prolyl Isomerase
Activity by Hybrid Organic−Inorganic Molecules Containing Rhodium(II) Fragments”, Bioorganic and Medicinal Chemistry Letters, 24, 52035206, (2014).
46157.
Yucheng Lan, Feng Lin, Yang Li, Yasmin Dias, Hui Wang, Yuan Liu, Zhen Yang, Haiqing Zhou, Yalin Lu, JIMING BAO, Grant E-1728,
(University of Houston), Zhifeng Ren and Martin A. Crimp, “Gallium Nitride Porous Microtubules Self-Assembled from Wurtzite Nanorods”,
Journal of Crystal Growth, 415, 139-145, (2015).
46158.
Liqun He, Jian Ye, Min Shuai, Zhuan Zhu, Xufeng Zhou, Yanan Wang, Yang Li, Zhihua Su, Haiyan Zhang, Ying Chen, Zhaoping Liu, Zhengdong
Cheng and JIMING BAO, Grant E-1728, (University of Houston), “Graphene Oxide Liquid Crystals for Reflective Displays Without Polarizing
Optics”, Nanoscale, 7, 1616-1622, (2015).
130
46159.
Yang Li, Zhihong Liu, Xiaoxiang Lu, Zhihua Su, Yanan Wang, Rui Liu, Dunwei Wang, Jie Jian, Joon Hwan Lee, Haiyan Wang, Qingkai Yu and
JIMING BAO, Grant E-1728, (University of Houston), “Broadband Infrared Photoluminescence in Silicon Nanowires with High Density
Stacking Faults”, Nanoscale, 7, 1601-1605, (2015).
46160.
Yanan Wang, Zhihua Su, Wei Wu, Shu Nie, Xinghua Lu, Haiyan Wang, Kevin McCarty, Shin-shem Pei, Francisco Robles-Hernandez, Viktor G.
Hadjiev and JIMING BAO, Grant E-1728, (University of Houston), “Four-Fold Raman Enhancement of 2D Band in Twisted Bilayer Graphene:
Evidence for a Doubly Degenerate Dirac Band and Quantum Interference”, Nanotechnology, 25, 335201(1-7), (2014).
46161.
James N. Vranish, William K. Russell, Lusa E. Yu, Rachael M. Cox, David H. Russell and DAVID P. BARONDEAU, Grant A-1647, (Texas
A&M University), “Fluorescent Probes for Tracking the Transfer of Iron–Sulfur Cluster and Other Metal Cofactors in Biosynthetic Reaction
Pathways”, Journal of the American Chemical Society”, 137, 390-398, (2015).
46162.
Nicholas G. Fox, Mrinmoy Chakrabarti, Sean P. McCormick, Paul A. Lindahl and DAVID P. BARONDEAU, Grant A-1647, (Texas A&M
University), “The Human Iron–Sulfur Assembly Complex Catalyzes the Synthesis of [2Fe-2S] Clusters on ISCU2 That Can Be Transferred to
Acceptor Molecules”, Biochemistry, 54, 3871-3879, (2015).
46163.
Nicholas G. Fox, Deepika Das, Mrinmoy Chakrabarti, Paul A. Lindahl and DAVID P. BARONDEAU, Grant A-1647, (Texas A&M University),
“Frataxin Accelerates [2Fe-2S] Cluster Formation on the Human Fe–S Assembly Complex”, Biochemistry, 54, 3880-3889, (2015).
46164.
Andrew W. Woodward, Wendell A. Fleming, Sarah E. Burkhart, Sarah E. Ratzel, Marta Bjornson and BONNIE BARTEL, Grant C-1309, (Rice
University), “A Viable Arabidopsis pex13 Missense Allele Confers Severe Peroxisomal Defects and Decreases PEX5 Association with
Peroxisomes”, Plant Molecular Biology, 86, 201-214, (2014).
46165.
Sarah E. Burkhart, Yun-Ting Kao and BONNIE BARTEL, Grant C-1309, (Rice University), “Peroxisomal Ubiquitin-Protein Ligases Peroxin2
and Peroxin10 Have Distinct But Synergistic Roles in Matrix Protein Import and Peroxin5 Retrotranslocation in Arabidopsis1, Plant Physiology,
166, 1329-1344, (2014).
46166.
NICOLE A. BENEDEK, Grant F-1803, (The University of Texas at Austin), James M. Rondinelli, Hania Djani, Philippe Ghosez and Philip
Lightfoot, “Understanding Ferroelectricity in Layered Perovskites: New Ideas and Insights from Theory and Experiments”, Dalton Transactions,
44, 10543-10558, (2015).
46167.
Jae Kyoung Kim, Krešimir Josić and MATTHEW R. BENNETT, Grant C-1729, (Rice University), “The Validity of Quasi-Steady-State
Approximations in Discrete Stochastic Simulations”, Biophysical Journal, 107, 783-793, (2014).
46168.
David L. Shis, Faiza Hussain, Sarah Meinhardt, Liskin Swint-Kruse and MATTHEW R. BENNETT, Grant C-1729, (Rice University), “Modular,
Multi-Input Transcriptional Logic Gating with Orthogonal Lacl/GalR Family Chimeras”, ACS Synthetic Biology, 3, 645-651, (2014).
46169.
Yannan Liang, Mary L. Harrell and DAVID E. BERGBREITER, Grant A-0639, (Texas A&M University), “Using Soluble Polymers to Enforce
Catalyst-Phase-Selective Solubility and as Antileaching Agents to Facilitate Homogeneous Catalysis”, Angewandte Chemie International Edition,
53, 8084-8087, (2014).
46170.
Tatyana V. Khamatnurova, Mitchel Johnson, David Santana, Hassan S. Bazzi and DAVID E. BERGBREITER, Grant A-0639, (Texas A&M
University), “Designing Phase Selectively Soluble Polymer-Supports for Dimethylaminopyridine and Phosphine-Ligated Pd(0) Catalysts”, Topics
in Catalysis, 57, 1438-1444, (2014).
46171.
Tatyana V. Khamatnurova, Dongmei Zhang, Jakkrit Suriboot, Hassan S. Bazzi and DAVID E. BERGBREITER, Grant A-0639, (Texas A&M
University), “Soluble Polymer-Supported Hindered Phosphine Ligands for Palladium-Catalyzed Aryl Amination”, Catalysis Science and
Technology, 5, 2378-2383, (2015).
46172.
Rana Yahya, Michael Craven, Elena F. Kozhevnikova, Alexander Steiner, Peerada Samunual, Ivan V. Kozhevnikov and DAVID E.
BERGBREITER, Grant A-0639, (Texas A&M University), “Polyisobutylene Oligomer-Bound Polyoxometalates as Efficient and Recyclable
Catalysts for Biphasic Oxidations with Hydrogen Peroxide”, Catalysis Science and Technology, 5, 818-821, (2015).
46173.
Jay R. Walton, Luis A. Rivera-Rivera, Robert R. Lucchese and JOHN W. BEVAN, Grant A-0747, (Texas A&M University), “A General
Transformation to Canonical Form for Potentials in Pairwise Interatomic Interactions”, Physical Chemistry Chemical Physics, 17, 14805-14810,
(2015).
46174.
S. D. Springer, B. A. McElmurry, Z. Wang, I. I. Leonov, R. R. Lucchese, JOHN W. BEVAN, Grant A-0747, (Texas A&M University) and L. H.
Coudert, “Rovibrational Analysis of the Water Bending Vibration in the Mid-Infrared Spectrum of Atmospherically Significant N2−H2O Complex”,
Chemical Physics Letters, 633, 229-233, (2015).
46175.
Kevin W. Scott, Blake A. McElmurry, Igor I. Leonov, Robert R. Lucchese and JOHN W. BEVAN, Grant A-0747, (Texas A&M University),
“Experimental Confirmation of Ground State Isotopic Isomerization from OC∙∙∙HI to OC∙∙∙ID”, Chemical Physics Letters, 619, 174-179, (2015).
131
46176.
Luis A. Rivera-Rivera, Robert R. Lucchese, Jay R. Walton and JOHN W. BEVAN, Grant A-0747, (Texas A&M University), “Canonical
46177.
Saunab Ghosh, Fang Wei, Sergei M. Bachilo, Robert H. Hauge, W. E. BILLUPS, Grant C-0490, (Rice University) and R. Bruce Weisman,
Potentials and Spectra Within the Born −Oppenheimer Approximation”, The Journal of Physical Chemistry A, 119, 6753-6758, (2015).
“Structure-Dependent Thermal Defunctionalization of Single-Walled Carbon Nanotubes”, ACS Nano, 9, 6324-6332, (2015).
46178.
Sherilyn C. Fritz, Bruce E. Brinson, W. E. BILLUPS, Grant C-0490, (Rice University) and Lonnie G. Thompson, “Diatoms at >5000 Meters in
the Quelccaya Summit Dome Glacier, Peru”, Arctic, Antarctic and Alpine Research, 47, 369-374, (2015).
46179.
Xunmo Yang and ERIC R. BITTNER, Grant E-1337, (University of Houston), “Computing Intramolecular Charge and Energy Transfer Rates
Using Optimal Modes”, The Journal of Chemical Physics, 142, 244114(1-10), (2015).
46180.
ERIC R. BITTNER, Grant E-1337, (University of Houston), Vladimir Lankevich, Simon Gélinas, Akshay Rao, David A. Ginger and Richard H.
Friend, “How Disorder Controls the Kinetics of Triplet Charge Recombination in Semiconducting Organic Polymer Photovoltaics”, Physical
Chemistry Chemical Physics, 16, 20321-20328, (2014).
46181.
Xunmo Yang and ERIC R. BITTNER, Grant E-1337, (University of Houston), “Intramolecular Charge- and Energy-Transfer Rates with
Reduced Modes: Compairson to Marcus Theory for Donor−Bridge−Acceptor Systems”, The Journal of Physical Chemistry A, 118, 5196-5203,
(2014).
46182.
Hannah R. Malcolm, PAUL BLOUNT, Grant I-1420, (The University of Texas Southwestern Medical Center) and Joshua A. Maurer, “The
Mechanosensitive Channel of Small Conductance (MscS) Functions as a Jack-In-The Box”, Biochimica et Biophysica Acta, 1848, 159-166, (2015).
46183.
Dalian Zhong and PAUL BLOUNT, Grant I-1420, (The University of Texas Southwestern Medical Center), “Electrostatics at the Membrane
Define MscL Channel Mechanosensitivity and Kinetics”, The FASEB Journal, DOI: 10.1096/fj.14-259309, (2014).
46184.
Irene Iscla, Robin Wray, PAUL BLOUNT, Grant I-1420, (The University of Texas Southwestern Medical Center), Jonah Larkins-Ford, Annie L.
Conery, Fredrick M. Ausubel, Soumya Ramu, Angela Kavanagh, Johnny X. Huang, Mark A. Blaskovich, Matthew A. Cooper, Andres ObregonHenao, Ian Orme, Edwin S. Tjandra, Uwe H. Stroeher, Melissa H. Brown, Cindy Macardle, Nick van Holst, Chee Ling Tong, Ashley D. Slattery,
Christopher T. Gibson, Colin L. Raston and Ramiz A. Boulos, “A New Antibiotic with Potent Activity Targets MscL”, The Journal of Antibiotics,
1-10, (2015).
46185.
Irene Iscla, Robin Wray, Shuguang Wei, Bruce Posner and PAUL BLOUNT, Grant I-1420, (The University of Texas Southwestern Medical
Center), “Streptomycin Potency is Dependent on MscL Channel Expression”, Nature Communications, DOI: 10.1038/ncomms5891, (2014).
46186.
Casie R. Hilliard, Sugam Kharel, Kyle J. Cluff, Nattamai Bhuvanesh, John A. Gladysz and JANET BLUEMEL, Grant A-1706, (Texas A&M
University), “Structures and Unexpected Dynamic Properties of Phosphine Oxides Adsorbed on Silica Surfaces”, Chemistry: A European Journal,
20, 17292-17295, (2014).
46187.
Jacqueline C. Pope, Hung-Jue Sue, Tim Bremner and JANET BLUEMEL, Grant A-1706, (Texas A&M University), “High-Temperature SteamTreatment of PBI, PEEK and PEKK Polymers with H2O and D2O: A Solid-State NMR Study”, Polymer, 55, 4577-4585, (2014).
46188.
J. C. Pope, T. Posset, N. Bhuvanesh and JANET BLUEMEL, Grant A-1706, (Texas A&M University), “The Palladium Component of an
Immobilized Sonogashira Catalyst System: New Insights by Multinuclear HRMAS NMR Spectroscopy”, Organometallics, 33, 6750-6753, (2014).
46189.
Jacqueline C. Pope, Hung-Jue Sue, Tim Bremner and JANET BLUEMEL, Grant A-1706, (Texas A&M University), “Multinuclear Solid-State
NMR Investigation of the Moisture Distribution in PEEK-PBI and PEKK-PBI Blends”, Journal of Applied Polymer Science, DOI:
10.1002/APP.41421, (2015).
46190.
Kyle J. Cluff, Nattamai Bhuvanesh and JANET BLUEMEL, Grant A-1706, (Texas A&M University), “Monometallic Ni0 and Heterobimetallic
Ni0/Aul Complexes of Tripodal Phosphine Ligands: Characterization in Solution and in the Solid State and Catalysis”, Chemistry: A European
Journal, 21, 10138-10148, (2015).
46191.
Michelle R. Robinson, Kevin L. Moore and JENNIFER S. BRODBELT, Grant F-1155, (The University of Texas at Austin), “Direct
Identification of Tyrosine Sulfation by Using Ultraviolet Photodissociation Mass Spectrometry”, Journal of the American Society for Mass
Spectrometry, 25, 1461-1471, (2014).
46192.
John P. O’Brien, Brittany D. Needham, Dusty B. Brown, M. Stephen Trent and JENNIFER S. BRODBELT, Grant F-1155, (The University of
Texas at Austin), “Top-Down Strategies for the Structural Elucidation of Intact Gram-Negative Bacterial Endotoxins”, Chemical Science, 5, 42914301, (2014).
46193.
Joe R. Cannon, Dustin D. Holden and JENNIFER S. BRODBELT, Grant F-1155, (The University of Texas at Austin), “Hybridizing Ultraviolet
Photodissociation with Electron Transfer Dissociation for Intact Protein Characterization”, Analytical Chemsitry, 86, 10970-10977, (2014).
132
46194.
John P. O’Brien, Wenzong Li, Yan Zhang and JENNIFER S. BRODBELT, Grant F-1155, (The University of Texas at Austin), “Characterization
of Native Protein Complexes Using Ultraviolet Photodissociation Mass Spectrometry”, Journal of the American Chemical Society, 136, 1292012928, (2014).
46195.
Jeremy C. Henderson, Christopher D. Fage, Joe R. Cannon, JENNIFER S. BRODBELT, Grant F-1155, (The University of Texas at Austin),
Adrian T. Keatinge-Clay and M. Stephen Trent, “Antimicrobial Peptide Resistance of Vibrio cholerae Results from an LPS Modification Pathway
Related to Nonribosomal Peptide Synthetases”, ACS Chemical Biology, 9, 2382-2392, (2014).
46196.
Pei W. Thomas, Michael Cammarata, JENNIFER S. BRODBELT, Grant F-1155, (The University of Texas at Austin) and Walter Fast,
“Covalent Inhibition of New Delhi Metallo-β-Lactamase-1 (NDM-1) by Cefaclor”, ChemBioChem, 15, 2541-2548, (2014).
46197.
Clint D.J. Tavares, Scarlett B. Ferguson, David H. Giles, Qiantao Wang, Rebecca M. Wellmann, John P. O’Brien, Mangalika Warthaka,
JENNIFER S. BRODBELT, Grant F-1155, (The University of Texas at Austin), Pengyu Ren and Kevin N. Dalby, “The Molecular Mechanism
of Eukaryotic Elongation Factor 2 Kinase Activation”, The Journal of Biological Chemistry, 289, 23901-23916, (2014).
46198.
Emily M. Nowicki, John P. O’Brien, JENNIFER S. BRODBELT, Grant F-1155, (The University of Texas at Austin) and M. Stephen Trent,
“Characterization of Pseudomonas aeruginosa LpxT Reveals Dual Positional Lipid A Kinase Activity and Co-Ordinated Control of Outer
Membrane Modification”, Molecular Microbiology, 94, 728-741, (2014).
46199.
Sylvester M. Greer, Joe R. Cannon and JENNIFER S. BRODBELT, Grant F-1155, (The University of Texas at Austin), “Improvement of
Shotgun Proteomics in the Negative Mode by Carbamylation of Peptides and Ultraviolet Photodissociation Mass Spectrometry", Analytical
Chemistry, 86, 12285-12290, (2014).
46200.
Ross Thyer, Scott A. Robotham, JENNIFER S. BRODBELT, Grant F-1155, (The University of Texas at Austin) and Andrew D. Ellington,
“Evolving tRNA Sec for Efficient Conoical Incorporation of Selenocysteine”, Journal of The American Chemical Society, 137, 46-49, (2015).
46201.
Michael B. Cammarata and JENNIFER S. BRODBELT, Grant F-1155, (The University of Texas at Austin), “Structural Characterization of
Holo- and Apo- Myoglobin in the Gas Phase by Ultraviolet Photodissociation Mass Spectrometry”, Chemical Science, 6, 1324-1333, (2015).
46202.
Joe R. Cannon, Kirby Martinez-Fonts, Scott A. Robotham, Andreas Matouschek and JENNIFER S. BRODBELT, Grant F-1155, (The University
of Texas at Austin), “Top-Down 193-nm Ultraviolet Photodissociation Mass Spectrometry for Simultaneous Determination of Polyubiquitin Chain
Length and Topology”, Analytical Chemistry, 87, 1812-1820, (2015).
46203.
Fade Gong, Li-Ya Chiu, Ben Cox, François Aymard, Thomas Clouaire, Justin W. Leung, Michael Cammarata, Mercedes Perez, Poonam Agarwal,
JENNIFER S. BRODBELT, Grant F-1155, (The University of Texas at Austin), Gaëlle Legube and Kyle M. Miller, “Screen Identifies
Bromodomain Protein ZMYND8 IN Chromatin Recognition of Transcription-Associated DNA Damage that Promotes Homologous
Recombination”, Genes and Development, 29, 197-211, (2014).
46204.
Alex Bishop and JENNIFER S. BRODBELT, Grant F-1155, (The University of Texas at Austin), “Selective Cleavage Upon ETD of Peptides
Containing Disulfide or Nitrogen-Nitrogen Bonds”, International Journal of Mass Spectrometry, 378, 127-133, (2015).
46205.
Byoung Joon Ko and JENNIFER S. BRODBELT, Grant F-1155, (The University of Texas at Austin), “Comparison of Glycopeptide
Fragmentation by Collision Induced Dissociation and Ultraviolet Photodissociation”, International Journal of Mass Spectrometry, 377, 385-392,
(2015).
46206.
Dongyue Xin, Andreas Holzenburg and KEVIN BURGESS, Grant A-1121, (Texas A&M University), “Small Molecule Probes that Perturb a
Protein-Protein Interface in Antithrombin”, Chemical Science, 5, 4914-4921, (2014).
46207.
Anyanee Kamkaew and KEVIN BURGESS, Grant A-1121, (Texas A&M University), “Aza-BODIPY Dyes with Enhanced Hydrophilicity”,
Chemical Communications, 51, 10664-10667, (2015).
46208.
Anyanee Kamkaew, Sopida Thavornpradit, Thamon Puangsamlee, Dongyue Xin, Nantanit Wanichacheva and KEVIN BURGESS, Grant A-1121,
(Texas A&M University), “Oligoethylene Glycol-Substituted aza-BODIPY Dyes as Red Emitting ER-Probes”, Organic and Biomolecular
Chemistry, DOI: 10.1039/c5ob01104c, (2015).
46209.
Dongyue Xin, Arjun Raghuranam and KEVIN BURGESS, Grant A-1121, (Texas A&M University), “Extended Piperdine−Piper dinone Protein
Interface Mimics”, The Journal of Organic Chemistry, 80, 4450-4458, (2015).
46210.
Xun Li, Jaru Taechalertpaisarn, Dongyue Xin and KEVIN BURGESS, Grant A-1121, (Texas A&M University), “Protein
−Protein Interface
Mimicry by an Oxazoline Piperidine-2,4-dione”, Organic Letters, 17, 632-635, (2015).
46211.
Chin Siang Kue, Anyanee Kamkaew, Hong Boon Lee, Lip Yong Chung, Lik Voon Kiew and KEVIN BURGESS, Grant A-1121, (Texas A&M
University), “Targeted PDT Agent Eradicates TrkC Expressing Tumors via Photodynamic Therapy (PDT)”, Molecular Pharmaceutics, 12, 212-222,
(2015).
133
46212.
Joao A.G. Duarte, Filipa Carvalho, Mackenzie Pearson, Jay D. Horton, Jeffrey D. Browning, John G. Jones and SHAWN C. BURGESS, Grant I1804, (The University of Texas Southwestern Medical Center), “A High-Fat Diet Suppresses De Novo Lipogenesis and Desaturation But Not
Elongation and Triglyceride Synthesis in Mice”, Journal of Lipid Research, 55, 2541-2553, (2014).
46213.
Karlos X. Moreno, Santhosh Satapati, Ralph J. DeBerardinis, SHAWN C. BURGESS, Grant I-1804, (The University of Texas Southwestern
Medical Center), Craig R. Malloy and Matthew E. Merritt, “Real-Time Detection of Hepatic Gluconeogenic and Glycogenolytic States Using
Hyperpolarized [2-13C]Dihydroxyacetone”, The Journal of Biological Chemistry, 289, 35859-35867, (2014).
46214.
Colin Purmal, Blanka Kucejova, A. Dean Sherry, SHAWN C. BURGESS, Grant I-1804, (The University of Texas Southwestern Medical Center),
Craig R. Malloy and Matthew E. Merritt, “Propionate Stimulates Pyruvate Oxidation in the Presence of Acetate”, American Journal of Physiology
Heart and Circulatory Physiology, 307, H1134-H1141, (2014).
46215.
SHAWN C. BURGESS, Grant I-1804, (The University of Texas Southwestern Medical Center), Matthew E. Merritt, John G. Jones, Jeffrey D.
Browning, A. Dean Sherry and Craig R. Malloy, “Limitations of Detection of Anaplerosis and Pyruvate Cycling from Metabolism of [1-13C]
Acetate”, Nature Medicine, 21, 108-109, (2015).
46216.
Deepti Ballal, Pradeep Venkataraman, Wael A. Fouad, Kenneth R. Cox and WALTER G. CHAPMAN, Grant C-1241, (Rice University),
“Isolating the Non-Polar Contributions to the Intermolecular Potential for Water-Alkane Interactions”, The Journal of Chemical Physics, 141,
064905(1-5), (2014).
46217.
Deepti Ballal and WALTER G. CHAPMAN, Grant C-1241, (Rice University), “Competition between Intra- and Intermolecular Association of
Chain Molecules with Water-Like Solvent”, The Journal of Physical Chemistry B, 119, 6792-6802, (2015).
46218.
Tong-Liang Hu, Hailong Wang, Bin Li, Rajamani Krishna, Hui Wu, Wei Zhou, Yunfeng Zhao, Yu Han, Xue Wang, Weidong Zhu, Zizhu Yao,
Shengchang Xiang and BANGLIN CHEN, Grant AX-1730, (The University of Texas at San Antonio), “Microporous Metal-Organic Framework
With Dual Functionalities for Highly Efficient Removal of Acetylene from Ethylene/Acetylene Mixtures”, Nature Communications, DOI:
10.1038/ncomms8328, (2015).
46219.
Khalid Alfooty, Yabing He, Frank R. Fronczek and BANGLIN CHEN, Grant AX-1730, (The University of Texas at San Antonio), “Syntheses
and Crystal Structures of Three Metal-Organic Frameworks Constructed from a C3-Symmetrical Tricarboxylic Acid”, Zeitschrift für Anorganische
Und Allgemeine Chemie, DOI: 10.1002/zaac.201500060, (2015).
46220.
Yanfeng Yue, Jeremy A. Rabone, Hongjun Liu, Shannon M. Mahurin, Man-Rong Li, Hailong Wang, Zhengliang Lu, BANGLIN CHEN, Grant
AX-1730, (The University of Texas at San Antonio), Jihang Wang, Youxing Fang and Sheng Dai, “A Flexible Metal−Organic Framework: Guest
Molecules Controlled Dymanic Gas Adsorption”, The Journal of Physical Chemistry C, 119, 9442-9449, (2015).
46221.
Xing Duan, Chuande Wu, Shengchang Xiang, Wei Zhou, Taner Yildirim, Yuanjing Cui, Yu Yang, BANGLIN CHEN, Grant AX-1730, (The
University of Texas at San Antonio) and Guodong Qian, “Novel Microporous Metal−Organic Framework Exhibiting High Acetylene an d Methane
Storage Capacities”, Inorganic Chemistry, 54, 4377-4381, (2015).
46222.
Jiancan Yu, Yuanjing Cui, Chuan-De Wu, Yu Yang, BANGLIN CHEN, Grant AX-1730, (The University of Texas at San Antonio) and Guodong
Qian, “Two-Photon Responsive Metal−Organic Framework”, Journal of the American Chemical Society, 137, 4026-4029, (2015).
46223.
Zhiyong Guo, Xuezhi Song, Huaping Lei, Hailong Wang, Shengqun Su, Hui Xu, Guodong Qian, Hongjie Zhang and BANGLIN CHEN, Grant
AX-1730, (The University of Texas at San Antonio), “A Ketone Functionalized Luminescent Terbium Metal−Organic Framework for Sensing of
Small Molecules”, Chemical Communications, 51, 376-379, (2015).
46224.
Peng Li, Sridhar Regati, Huicai Huang, Hadi D. Arman, John C.-G. Zhao and BANGLIN CHEN, Grant AX-1730, (The University of Texas at
San Antonio), “A Metal
−Organic Framework as a Highly Efficient and Reusable Catalyst for the Solvent -Free 1,3-Dipolar Cycloaddition of
Organic Azides to Alkynes”, Inorganic Chemistry Frontiers, 2, 42-46, (2015).
46225.
Hui-Min Wen, Bin Li, Hailong Wang, Chuande Wu, Khalid Alfooty, Rajamani Krishna and BANGLIN CHEN, Grant AX-1730, (The University
of Texas at San Antonio), “A Microporous Metal
−Organic Framework with Rare LVT Topology for Highly Selective C 2H2/C2H4 Separation at
Room Temperature”, Chemical Communications, 51, 5610-5613, (2015).
46226.
Wei Yang, Bin Li, Hailong Wang, Osamah Alduhaish, Khalid Alfooty, Mohie Aldin Zayed, Peng Li, Hadi D. Arman and BANGLIN CHEN,
Grant AX-1730, (The University of Texas at San Antonio), “A Microporous Porphyrin-Based Hydrogen-Bonded Organic Framework for Gas
Separation”, Crystal Growth and Design, 15, 2000-2004, (2015).
46227.
Peng Li, Yabing He, Yunfeng Zhao, Linhong Weng, Hailong Wang, Rajamani Krishna, Hui Wu, Wei Zhou, Michael O’Keeffe, Yu Han and
BANGLIN CHEN, Grant AX-1730, (The University of Texas at San Antonio), “A Rod-Packing Microporous Hydrogen-Bonded Organic
Framework for Highly Selective Separation of C2H2/CO2 at Room Temperature”, Angewandte Chemie International Edition, 54, 574-577, (2015).
134
46228.
Zhiyong Guo, Dan Yan, Hailong Wang, Daniel Tesfagaber, Xinle Li, Yusheng Chen, Wenyu Huang and BANGLIN CHEN, Grant AX-1730,
(The University of Texas at San Antonio), “A Three-Dimensional Microporous Metal−Metalloporphyrin Framework”, Inorganic Chemistry, 54,
200-204, (2014).
46229.
Buxue Wang, Ziqi Wang, Yuanjing Cui, Yu Yang, Zhiyu Wang, BANGLIN CHEN, Grant AX-1730, (The University of Texas at San Antonio)
and Guodong Qian, “Cr2O3@TiO2 Yolk/Shell Octahedrons Derived from a Metal−Organic Framework for High-Performance Lithium-Ion
Batteries”, Microporous and Mesoporous Materials, 203, 86-90, (2015).
46230.
Yuanjing Cui, Ruijing Song, Jiancan Yu, Min Liu, Ziqi Wang, Chuande Wu, Yu Yang, Zhiyu Wang, BANGLIN CHEN, Grant AX-1730, (The
University of Texas at San Antonio) and Guodong Qian, “Dual-Emitting MOF⊃Dye Composite for Ratiometric Temperature Sensing”, Advanced
Materials, 27, 1420-1425, (2015).
46231.
Ganggang Chang, Minhui Huang, Ye Su, Huabin Xing, Baogen Su, Zhiguo Zhang, Qiwei Yang Yiwen Yang, Qilong Ren, Zongbi Bao and
BANGLIN CHEN, Grant AX-1730, (The University of Texas at San Antonio), “Immobilization of Ag(I) into a Metal−Organic Framework with –
SO3H Sites for Highly Selective Olefin−Paraffin Separation at Room Temperature”, Chemical Communications, 51, 2859-2862, (2015).
46232.
Yuanjing Cui, Fengliang Zhu, BANGLIN CHEN, Grant AX-1730, (The University of Texas at San Antonio) and Guodong Qian, “Metal−Organic
Framework for Luminescence Thermometry”, Chemical Communications, 51, 7420-7431, (2015).
46233.
Peng Li, Hadi D. Arman, Hailong Wang, Linhong Weng, Khalid Alfooty, Rehab F. Angawi and BANGLIN CHEN, Grant AX-1730, (The
University of Texas at San Antonio), “Solvent Dependent Structures of Melamine: Porous or Nonporous?”, Crystal Growth and Design, 15, 18711875, (2015).
46234.
Peng Li, Sridhar Regati, Hui-Cai Huang, Hadi D. Arman, BANGLIN CHEN, Grant AX-1730, (The University of Texas at San Antonio) and John
C.-G. Zhao, “A Sulfonate-Based Cu(I) Metal−Organic Framework as a Highly Efficient and Resuable Catalyst for the Synthesis of
Propargylamines Under Solvent-Free Conditions”, Chinese Chemical Letters, 26, 6-10, (2015).
46235.
Hussah Alawisi, Bin Li, Khalid Alfooty, Ling Wu, Shengchang Xiang, Hailong Wang and BANGLIN CHEN, Grant AX-1730, (The University of
Texas at San Antonio), “A Two Dimensional Microporous Metal−Organic Framework for Selective Gas Separation”, Inorganic Chemistry
Communications, 50, 106-109, (2014).
46236.
Yabing He, Chengling Song, Yajing Ling, Chuande Wu, Rajamani Krishna and BANGLIN CHEN, Grant AX-1730, (The University of Texas at
San Antonio), “A New MOF-5 Homologue for Selective Separation of Methane from C2 Hydrocarbons at Room Temperature”, APL Materials, 2,
124102(1-6), (2014).
46237.
Jianfeng Cai, Yichao Lin, Jiancan Yu, Chuande Wu, Liang Chen, Yuanjing Cui, Yu Yang, BANGLIN CHEN, Grant AX-1730, (The University
of Texas at San Antonio), and Guodong Qian, “A NbO Type Microporous Metal
−Organic Framework Constructed
from a Naphthalene Derived
Ligand for CH4 and C2H2 Storage at Room Temperature”, RSC Advances, 4, 49457-49461, (2014).
46238.
Xing Duan, Ruijing Song, Jiancan Yu, Hailong Wang, Yuanjing Cui, Yu Yang, BANGLIN CHEN, Grant AX-1730, (The University of Texas at
San Antonio), and Guodong Qian, “A New Microporous Metal−Organic Framework with Open Metal Sites and Exposed Carboxylic Acid Groups
for Selective Separation of CO2/CH4 and C2H2/CH4”, RSC Advances, 4, 36419-36424, (2014).
46239.
Bin Li, Hui-Min Wen, Wei Zhou and BANGLIN CHEN, Grant AX-1730, (The University of Texas at San Antonio), “Porous Metal−Organic
Frameworks for Gas Storage and Separation: What, How and Why?”, The Journal of Physical Chemistry Letters, 5, 3468-3479, (2014).
46240.
Qi Zhang, Jiancan Yu, Jianfeng Cai, Ruijing Song, Yuanjing Cui, Yu Yang, BANGLIN CHEN, Grant AX-1730, (The University of Texas at San
Antonio), and Guodong Qian, “A Porous Metal
−Organic Framework
with –COOH Groups for Highly Efficient Pollutant Removal”, Chemcial
Communications, 50, 14455-14458, (2014).
46241.
Peng Li, Yabing He, Hadi D. Arman, Rajamani Krishna, Hailong Wang, Linhong Weng and BANGLIN CHEN, Grant AX-1730, (The University
of Texas at San Antonio), “A Microporous Six-Fold Interpenetrated Hydrogen-Bonded Organic Framework for Highly Selective Separation of
C2H4/C2H6”, Chemical Communications, 50, 13081-13084, (2014).
46242.
Shunshun Xiong, Youjin Gong, Hongxia Wang, Hailong Wang, Qiang Liu, Mei Gu, Xiaolin Wang, BANGLIN CHEN, Grant AX-1730, (The
University of Texas at San Antonio) and Zhiyong Wang, “A New Tetrazolate Zeolite-Like Framework for Highly Selective CO2/CH4 and CO2/N2
Separation”, Chemical Communications, 50, 12101-12104, (2014).
46243.
Chengling Song, Yabing He, Bin Li, Yajing Ling, Hailong Wang, Yunlong Feng, Rajamani Krishna and BANGLIN CHEN, Grant AX-1730,
(The University of Texas at San Antonio), “Enhanced CO2 Sorption and Selectivity by Functionalization of a NbO-Type Metal−Organic
Framework with Polarized Benzothiadiazole Moieties”, Chemical Communications, 50, 12105-12108, (2014).
135
46244.
Yabing He, Wei Zhou, Guodong Qian and BANGLIN CHEN, Grant AX-1730, (The University of Texas at San Antonio), “Methane Storage in
Metal−Organic Frameworks”, Chemical Society Reviews, 43, 5657-5678, (2014).
46245.
Yabing He, Bin Li, Michael O’Keeffe and BANGLIN CHEN, Grant AX-1730, (The University of Texas at San Antonio), “Multifunctional
Metal−Organic Frameworks Constructed from Meta-Benzenedicarboxylate Units”, Chemical Society Reviews, 43, 5618-5656, (2014).
46246.
Zhangjing Zhang, Zi-Zhu Yao, Shengchang Xiang and BANGLIN CHEN, Grant AX-1730, (The University of Texas at San Antonio),
“Perspective of Microporous Metal−Organic Frameworks for CO
2
Capture and Separation”, Energy and Environmental Science, 7, 2868-2899,
(2014).
46247.
Ji-Bao Xia, Chen Zhu and CHUO CHEN, Grant I-1596, (The University of Texas Southwestern Medical Center), “Visible Light-Promoted MetalFree Sp3-C−H Fluorination”, Chemical Communications, 50, 11701-11704, (2014).
46248.
Zhiqiang Ma, Xiaolei Wang, Xiao Wang, Rodrigo A. Rodriguez, Curtis E. Moore, Shuanhu Gao, Xianghui Tan, Yuyong Ma, Arnold L. Rheingold,
Phil S. Baran and CHUO CHEN, Grant I-1596, (The University of Texas Southwestern Medical Center), “Asymmetric Syntheses of Sceptrin and
Massadine and Evidence for Biosynthetic Enantiodivergence”, Science, 346, 219-224, (2014).
46249.
Yasuhiro Umemura, Nobuya Koike, Tsuguhiro Matsumoto, Seung-Hee Yoo, ZHENG CHEN, Grant AU-1731, (The University of Texas Health
Science Center at Houston), Noriko Yasuhara, Joseph S. Takahashi and Kazuhiro Yagita, “Transcriptional Program of Kpna2/Importin-α2
Regulates Cellular Differentiation-Coupled Circadian Clock Development in Mammalian Cells”, Proceedings of the National Acadamy of Sciences,
111, E5039-E5048, (2014).
46250.
Baokun He, Kazunari Nohara, Nadim J. Ajami, Ryan D. Michalek, Xiangjun Tian, Matthew Wong, Susan H. Losee-Olson, Joseph F. Petrosino,
Seung-Hee Yoo, Kazuhiro Shimomura and ZHENG CHEN, Grant AU-1731, (The University of Texas Health Science Center at Houston),
“Transmissible Microbial and Metabolomic Remodeling by Soluble Dietary Fiber Improves Metabolic Homeostasis”, Scientific Reports, 5,
10604(1-12), (2015).
46251.
Kazunari Nohara, Youngmin Shin, Noheon Park, Kwon Jeong, Baokun He, Nobuya Koike, Seung-Hee Yoo and ZHENG CHEN, Grant AU-1731,
(The University of Texas Health Science Center at Houston), “Ammonia-Lowering Activities and Carbamoyl Phosphate Synthetase 1 (Cps1)
Induction Mechanism of a Natural Flavonoid”, Nutrition and Metabolism, 12, 23(1-12), (2015).
46252.
Kazunari Nohara, Seung-Hee Yoo and ZHENG CHEN, Grant AU-1731, (The University of Texas Health Science Center at Houston),
“Manipulating the Circadian and Sleep Cycles to Protect Against Metabolic Disease”, Frontiers in Endocrinology, 6, 35(1-12), (2015).
46253.
Siqi Liu, Xin Cai, Jaixi Wu, Qian Cong, Xiang Chen, Tuo Li, Fenghe Du, Junyao Ren, You-Tong Wu, Nick V. Grishin and ZHIJIAN J. CHEN,
Grant I-1389, (The University of Texas Southwestern Medical Center), “Phosphorylation of Innate Immune Adaptor Proteins MAVS, STING and
TRIF Induces IRF3 Activation”, Science, 347, aaa2630(1-14), (2015).
46254.
Xin Cai and ZHIJIAN J. CHEN, Grant I-1389, (The University of Texas Southwestern Medical Center), “Prion-Like Polymerization as a
Signaling Mechanism”, Trends in Immunology, 35, 622-630, (2014).
46255.
Sankari Nagarajan, Tareq Hossan, Malik Alawi, Zeynab Najafova, Daniela Indenbirken, Upasana Bedi, Hanna Taipaleenmäki, Isabel Ben-Batalla,
Marina Scheller, Sonja Loges, Stefan Knapp, Eric Hesse, CHENG-MING CHIANG, Grant I-1805, (The University of Texas Southwestern
Medical Center), Adam Grundhoff and Steven A. Johnsen, “Bromodomain Protein BRD4 Is Required for Estrogen Receptor-Dependent Enhancer
Activation and Gene Transcription”, Cell Reports, 8, 460-469, (2014).
46256.
Dong-Hyun Kim, Zhen Xiao, Sanghoon Kwon, Xiaoxiao Sun, Daniel Ryerson, David Tkac, Ping Ma, Shwu-Yuan Wu, CHENG-MING
CHIANG, Grant I-1805, (The University of Texas Southwestern Medical Center), Edward Zhou, H. Eric Xu, Jorma J. Palvimo, Lin-Feng Chen,
Byron Kemper and Jongsook Kim Kemper, “A Dysregulated Acetyl/SUMO Switch of FXR Promotes Hepatic Inflammation in Obesity”, The
EMBO Journal, 34, 184-199, (2015).
46257.
Qiao Jing Lew, Kai Ling Chu, Yi Ling Chia, Benjamin Soo, Jia Pei Ho, Chew Har Ng, Hui Si Kwok, CHENG-MING CHIANG, Grant I-1805,
(The University of Texas Southwestern Medical Center), Yao Chang and Sheng-Hao Chao, “GCN5 Inhibits XBP-1S-Mediated Transcription by
Antagonizing PCAF Action”, Oncotarget, 6, 271-287, (2014).
46258.
Chuan Hong, Maija K. Pietila, Caroline J. Fu, Michael F. Schmid, Dennis H. Bamford and WAH CHIU, Grant Q-1242, (Baylor College of
Medicine), “Lemon-Shaped Halo Archaeal Virus His1 with Uniform Tail but Variable Capsid Structure”, Proceedings of the National Academy of
Sciences, 112, 2449-2454, (2015).
46259.
Albert J. Auguste, Jason T. Kaelber, Eric B. Fokam, Hilda Guzman, Christine V.F. Carrington, Jesse H. Erasmus, Basile Kamgang, Vsevolod L.
Popov, Joanita Jakana, Xiangan Liu, Thomas G. Wood, Steven G. Widen, Nikos Vasilakis, Robert B. Tesh, WAH CHIU, Grant Q-1242, (Baylor
136
College of Medicine) and Scott C. Weaver, “A Newly Isolated Reovirus Has the Simplest Genomic and Structural Organization of Any Reovirus”,
Journal of Virology, 89, 676-687, (2015).
46260.
Zhao Wang, Corey F. Hryc, Benjamin Bammes, Pavel V. Afonine, Joanita Jakana, Dong-Hua Chen, Xiangan Liu, Matthew L. Baker, Cheng Kao,
Steven J. Ludtke, Michael F. Schmid, Paul D. Adams and WAH CHIU, Grant Q-1242, (Baylor College of Medicine), “An Atomic Model of
Brome Mosaic Virus Using Direct Electron Detection and Real-Space Optimization”, Nature Communications, 5, 5808(1-12), (2014).
46261.
Wei Dai, Caroline Fu, Htet A. Khant, Steven J. Ludtke, Michael F. Schmid and WAH CHIU, Grant Q-1242, (Baylor College of Medicine),
“Zernike Phase-Contrast Electron Cryotomography Applied to Marine Cyanobacteria Infected with Cyanophages”, Nature Protocols, 9, 2630-2642,
(2014).
46262.
Preeti Gipson, Matthew L. Baker, Desislava Raytcheva, Cameron Haase-Pettingell, Jacqueline Piret, Jonathan A. King and WAH CHIU, Grant Q1242, (Baylor College of Medicine), “Protruding Knob-Like Proteins Violate Local Symmetries in an Icosahedral Marine Virus”, Nature
Communications, 5, 4278(1-10), (2014),
46263.
Chuan Hong, Hanna M. Oksanen, Xiangan Liu, Joanita Jakana, Dennis H. Bamford and WAH CHIU, Grant Q-1242, (Baylor College of
Medicine), “A Structural Model of the Genome Packaging Process in a Membrane-Containing Double Stranded DNA Virus”, PLoS Biology, 12,
e1002024(1-14), (2014).
46264.
Yusong R. Guo, Corey F. Hryc, Joanita Jakana, Hongbing Jiang, David Wang, WAH CHIU, Grant Q-1242, (Baylor College of Medicine) and
Weiwei Zhong, “Cyrstal Structure of a Nematode-Infecting Virus”, Proceedings of the National Academy of Sciences, 111, 12781-12786, (2014).
46265.
Ho Yee Joyce Fung, YUH MIN CHOOK, Grant I-1532, (The University of Texas Southwestern Medical Center), “Atomic Basis of CRM1-Cargo
Recognition, Release and Inhibition”, Seminars in Cancer Biology, 27, 52-61, (2014).
46266.
Cyril Bernis, Beth Swift-Taylor, Matthew Nord, Sarah Carmona, YUH MIN CHOOK, Grant I-1532, (The University of Texas Southwestern
Medical Center) and Douglass J. Forbes, “Transportin Acts to Regulate Mitotic Assembly Events by Target Binding Rather than Ran
Sequestration”, Molecular Biology of the Cell, 25, 992-1009, (2014).
46267.
Darui Xu, Kara Marquis, Jimin Pei, Szu-Chin Fu, Tolga Cağatay, Nick V. Grishin and YUH MIN CHOOK, Grant I-1532, (The University of
Texas Southwestern Medical Center), “LocNES: A Computational Tool for Locating Classical NESs in CRM1 Cargo Proteins”, Bioinformatics,
31, 1357-1365, (2015).
46268.
Michael Soniat and YUH MIN CHOOK, Grant I-1532, (The University of Texas Southwestern Medical Center), “Nuclear Localization Signals
for Four Distinct Karyopherin-β Nuclear Import Systems”, Biochemical Journal, 468, 353-362, (2015).
46269.
Kevin J. Gagnon, Simon J. Teat, Zachary J. Beal, Alyssa M. Embry, Megan E. Strayer and ABRAHAM CLEARFIELD, Grant A-0673, (Texas
A&M University), “Isoreticular Investigation into the Formation of Four New Zinc Alkylbisphosphonate Families”, Crystal Growth and Design,
14, 3612-3622, (2014).
46270.
Rita Silbernagel, Agustín Díaz, Eric Steffensmeier, ABRAHAM CLEARFIELD, Grant A-0673, (Texas A&M University) and Janet Bluemel,
“Wilkinson-Type Hydrogenation Catalysts Immobilized on Zirconium Phosphate Nanoplatelets”, Journal of Molecular Catalysis A: Chemical,
394, 217-223, (2014).
46271.
Aurélie U. Ortiz, Anne Boutin, Kevin J. Gagnon, ABRAHAM CLEARFIELD, Grant A-0673, (Texas A&M University) and François-Xavier
Coudert, “Remarkable Pressure Responses of Metal−Organic Frameworks: Proton Transfer and Linker Coiling in Zinc Alkyl Gates”, Journal of the
American Chemical Society, 136, 11540-11545, (2014).
46272.
Huaping Xiao, Wei Dai, Yuwei Kan, ABRAHAM CLEARFIELD, Grant A-0673, (Texas A&M University) and Hong Liang, “AmineIntercalated α-Zirconium Phosphates as Lubricant Additives”, Applied Surface Science, 329, 384-389, (2015).
46273.
Tiffany L. Kinnibrugh, Vladimir I. Bakhmutov and ABRAHAM CLEARFIELD, Grant A-0673, (Texas A&M University), “Reversible
Dehydration Behavior Reveals Coordinatively Unsaturated Metal Sites in Microporous Aluminum Phosphonates”, Crystal Growth and Design, 14,
4976-4984, (2014).
46274.
Jordane Preto and CECILIA CLEMENTI, Grant C-1570, (Rice University), “Fast Recovery of Free Energy Landscapes via Diffusion-MapDirected Molecular Dynamics”, Physical Chemistry Chemical Physics, 16, 19181-19191, (2014).
46275.
Mary A. Rohrdanz, Wenwei Zheng, Bradley Lambeth, Jocelyne Vreede and CECILIA CLEMENTI, Grant C-1570, (Rice University),
“Multiscale Approach to the Determination of the Photoactive Yellow Protein Signaling State Ensemble”, PLoS Computational Biology, 10,
e1003797(1-10), (2014).
137
46276.
Pierre-André Cazade, Wenwei Zheng, Diego Prada-Garcia, Ganna Berezovska, Francesco Rao, CECILIA CLEMENTI, Grant C-1570, (Rice
University) and Markus Meuwly, “A Comparative Analysis of Clustering Algorithms: O2 Migration in Truncated Hemoglobin I from Transition
Networks”, The Journal of Chemical Physics, 142, 025103(1-15), (2015).
46277.
Marcelo Boareto, Mohit Kumar Jolly, Mingyang Lu, José N. Onuchic, CECILIA CLEMENTI, Grant C-1570, (Rice University) and Eshel BenJacob, “Jagged−Delta Asymmetry in Notch Signaling Can Give Rise to a Sender/Receiver Hybrid Phenotype”, Proceedings of the National
Academy of Sciences, 112, E402-E409, (2015).
46278.
Mohit Kumar Jolly, Marcelo Boareto, Mingyang Lu, José N. Onuchic, CECILIA CLEMENTI, Grant C-1570, (Rice University) and Eshel BenJacob, “Operating Principles of Notch-Delta-Jagged Module of Cell-Cell Communication”, New Journal of Physics, 17, 055021(1-17), (2015)
46279.
Mengjia Wang, Philip S. Hartman, Armando Loni, Leigh T. Canham, Nelli Bodiford and JEFFERY L. COFFER, Grant P-1212, (Texas Christian
University), “Influence of Surface Chemistry on the Release of an Antibacterial Drug from Nanostructured Porous Silicon”, Langmuir, 31, 61796185, (2015).
46280.
Petra Granitzer, Klemens Rumpf, Roberto Gonzalez, JEFFERY L. COFFER, Grant P-1212, (Texas Christian University) and Michael Reissner,
“Magnetic Properties of Superparamagnetic Nanoparticles Loaded into Silicon Nanotubes”, Nanoscale Research Letters, 9, 413(1-5), (2014).
46281.
Sarah H. Stubbs and NICHOLAS K. CONRAD, Grant I-1732, (The University of Texas Southwestern Medical Center), “Depletion of REF/Aly
Alters Gene Expression and Reduces RNA Polymerase II Occupancy”, Nucleic Acids Research, 43, 504-519, (2015).
46282.
Steven W. Sowa, Jorge Vazquez-Anderson, Chelsea A. Clark, Ricardo De La Peña, Kaitlin Dunn, Emily K. Fung, Mark J. Khoury and LYDIA M.
CONTRERAS, Grant F-1756, (The University of Texas at Austin), “Exploiting Post-Transcriptional Regulation to Probe RNA Structures In Vivo
via Fluorescence”, Nucleic Acids Research, DOI: 10.1093/nar/gku1191, (2014).
46283.
Grant Gelderman, Anausha Sivakumar, Sarah Lipp and LYDIA M. CONTRERAS, Grant F-1756, (The University of Texas at Austin),
“Adaptation of Tri-Molecular Fluorescence Complementation Allows Assaying of Regulatory Csr RNA-Protein Interactions in Bacteria”,
Biotechnology and Bioengineering, 112, 365-375, (2015).
46284.
Kevin C. Baldridge, Jose Zavala, Jason Surratt, Kenneth G. Sexton and LYDIA M. CONTRERAS, Grant F-1756, (The University of Texas at
Austin), “Cellular RNA is Chemically Modified by Exposure to Air Pollution Mixtures”, Inhalation Toxicology, 27, 74-82, (2015).
46285.
Chen-Hsun Tsai, Rick Liao, Brendan Chou and LYDIA M. CONTRERAS, Grant F-1756, (The University of Texas at Austin), “Transcriptional
Analysis of Deinococcus radiodurans Reveals Novel Small RNAs That Are Differentially Expressed Under Ionizing Radiation”, Applied and
Environmental Microbiology, 81, 1754-1764, (2015).
46286.
Chen-Hsun Tsai, Rick Liao, Brendan Chou, Michael Palumbo and LYDIA M. CONTRERAS, Grant F-1756, (The University of Texas at Austin),
“Genome-Wide Analyses in Bacteria Show Small-RNA Enrichment for Long and Conserved Intergenic Regions”, Journal of Bacteriology, 197, 4050, (2015).
46287.
Keith T. Gagnon, Liande Li, Bethany A. Janowski and DAVID R. COREY, Grant I-1244, (The University of Texas Southwestern Medical
Center), “Analysis of Nuclear RNA Interference in Human Cells by Subcellular Fractionation and Argonaute Loading”, Nature Protocols, 9, 20452060, (2014).
46288.
Jiaxin Hu, Jing Liu, K. Jayaprakash Narayanannair, Jeremy G. Lackey, Satya Kuchimanchi, Kallanthottathil G. Rajeev, Muthiah Manoharan, Eric
E. Swayze, Walt F. Lima, Thazha P. Prakash, Qin Xiang, Carlos Martinez and DAVID R. COREY, Grant I-1244, (The University of Texas
Southwestern Medical Center), “Allele-Selective Inhibition of Mutant Atrophin-1 Expression by Duplex and Single-Stranded RNAs”,
Biochemistry, 53, 4510-4518, (2014).
46289.
Scott T. Younger and DAVID R. COREY, Grant I-1244, (The University of Texas Southwestern Medical Center), “Identification and Validation
of miRNA Target Sites Within Nontraditional miRNA Targets”, Methods in Molecular Biology, 1206, 53-67, (2015).
46290.
Jing Liu, Jiaxin Hu, Jessica A. Hicks, Thazha P. Prakash and DAVID R. COREY, Grant I-1244, (The University of Texas Southwestern Medical
Center), “Modulation of Splicing by Single-Stranded Silencing RNAs”, Nucleic Acid Therapeutics, 25, 113-120, (2015).
46291.
Tao Wang, Guanghua Xiao, Yongjun Chu, Michael Q. Zhang, DAVID R. COREY, Grant I-1244, (The University of Texas Southwestern
Medical Center) and Yang Xie, “Design and Bioinformatics Analysis of Genome-Wide CLIP Experiments”, Nucleic Acids Research, 43, 52635274, (2015).
46292.
Yongjun Chu, Tao Wang, David Dodd, Yang Xie, Bethany A. Janowski and DAVID R. COREY, Grant I-1244, (The University of Texas
Southwestern Medical Center), “Intramolecular Circularization Increases Efficiency of RNA Sequencing and Enables CLIP-Seq of Nuclear RNA
from Human Cells”, Nucleic Acids Research, 43, e75(1-13), (2015).
138
46293.
Xingye Lu, David W. Tam, Chenglin Zhang, Huiqian Luo, Meng Wang, Rui Zhang, Leland W. Harriger, T. Keller, B. Keimer, L.-P. Regnault,
Thomas A. Maier and PENGCHENG DAI, Grant C-1839, (Rice University), “Short-Range Cluster Spin Glass Near Optimal Superconductivity
in BaFe2−xNixAs2”, Physical Review B, 90, 024509(1-6), (2014).
46294.
Xingye Lu, J. T. Park, Rui Zhang, Huiqian Luo, Andriy H. Nevidomskyy, Qimiao Si and PENGCHENG DAI, Grant C-1839, (Rice University),
“Nematic Spin Correlations in the Tetragonal State of Uniaxial-Strained BaFe2−xNixAs2”, Science, 345, 657-660, (2014).
46295.
Rui Zhang, Dongliang Gong, Xingye Lu, Shiliang Li, PENGCHENG DAI, Grant C-1839, (Rice University) and Huiqian Luo, “The Effect of Cr
46296.
Meng Wang, Wei Tian, P. Valdivia, Songxue Chi, E. Bourret-Courchesne, PENGCHENG DAI, Grant C-1839, (Rice University) and R. J.
Impurity to Superconductivity in Electron-Doped BaFe2−xNixAs2”, Superconductor Science and Technology, 27, 115003(1-7), (2014).
Birgeneau, “Two Spatially Seperated Phases in Semiconducting Rb0.8Fe1.5S2”, Physical Review B, 90, 125148(1-7), (2014).
46297.
Chenglin Zhang, Yu Song, L.-P. Regnault, Yixi Su, M. Enderle, J. Kulda, Guotai Tan, Zachary C. Sims, Takeshi Egami, Qimiao Si and
PENGCHENG DAI, Grant C-1839, (Rice University), “Anistropic Neutron Spin Resonance in Underdoped Superconducting NaFe1−xCoxAs”,
Physical Review B, 90, 140502(R)(1-5), (2014).
46298.
Mahmoud Abdel-Hafiez, Yuanyuan Zhang, Zheng He, Jun Zhao, Christoph Bergmann, Cornelius Krellner, Chun-Gang Duan, Xingye Lu, Huiqian
Luo, PENGCHENG DAI, Grant C-1839, (Rice University) and Xiao-Jia Chen, “Nodeless Superconductivity in the Presence of Spin-Density
Wave in Pnictide Superconductors: The Case of BaFe2−xNixAs2”, Physical Review B, 91, 024510(1-10), (2015).
46299.
Justin S. Chen, Jaikui K. Wang, Scott V. Carr, Sven C. Vogel, Olivier Gourdon, PENGCHENG DAI, Grant C-1839, (Rice University) and E.
Morosan, “Chemical Tuning of Electrical Transport in Ti1-xPtxSe2-y”, Physical Review B, 91, 045125(1-7), (2015).
46300.
Rui Zhang, Dongliang Gong, Xingye Lu, Shiliang Li, Mark Laver, Christof Niedermayer, Sergey Danilkin, Guochu Deng, PENGCHENG DAI,
Grant C-1839, (Rice University) and Huiquan Luo, “Doping Evolution of Antiferromagnetism and Transport Properties in Nonsuperconducting
BaFe2-2xNixCrxAs2”, Physical Review B, 91, 094506(1-10), (2015).
46301.
Chenglin Zhang, J. T. Park, Xingye Lu, Rong Yu, Yu Li, Wenliang Zhang, Yang Zhao, J. W. Lynn, Qimiao Si and PENGCHENG DAI, Grant C1839, (Rice University), “Neutron Spin Resonance as a Probe of Superconducting Gap Anisotropy in Partially Detwinned Electron Underdoped
NaFe0.985Co0.015As”, Physical Review B, 91, 104520(1-5), (2015).
46302.
Ding Hu, Xingye Lu, Wenliang Zhang, Huiqian Luo, Shiliang Li, Peipei Wang, Genfu Chen, Fei Han, Shree R. Banjara, A. Sapkota, A. Kreyssig,
A. I. Goldman, Z. Yamani, Christof Niedermayer, Markos Skoulatos, Robert Georgii, T. Keller, Pengshuai Wang, Weiqiang Yu and
PENGCHENG DAI, Grant C-1839, (Rice University), “Structural and Magnetic Phase Transitions Near Optimal Superconductivity in
BaFe2(As1−xPx)2”, Physical Review Letters, 114, 157002(1-5), (2015).
46303.
Mangalika Warthaka, Charles H. Adelmann, Tamer S. Kaoud, Ramakrishna Edupuganti, Chunli Yan, William H. Johnson, Jr., Scarlett Ferguson,
Clint D. Tavares, Lindy J. Pence, Eric V. Anslyn, Pengyu Ren, Kenneth Y. Tsai and KEVIN N. DALBY, Grant F-1390, (The University of Texas
at Austin), “Quantification of a Pharmacodynamic ERK End Point in Melanoma Cell Lysates: Toward Personalized Precision Medicine”, ACS
Medicinal Chemistry Letters, 6, 47-52, (2015).
46304.
Qiantao Wang, Ramakrishna Edupuganti, Clint D.J. Tavares, KEVIN N. DALBY, Grant F-1390, (The University of Texas at Austin) and Pengyu
Ren, “Using Docking and Alchemical Free Energy Approach to Determine the Binding Mechanism of eEF2K Inhibitors and Prioritizing the
Compound Synthesis”, Frontiers in Molecular Biosciences, 2, 9(1-9), (2015).
46305.
Hyun Hwa Jo, Ramakrishna Edupuganti, Lei You, KEVIN N. DALBY, Grant F-1390, (The University of Texas at Austin) and Eric V. Anslyn,
“Mechanistic Studies on Covalent Assemblies of Metal-Mediated Hemi-Aminal Ethers”, Chemical Science, 6, 158-164, (2015).
46306.
Diana Zamora-Olivares, Tamer S. Kaoud, Jiney Jose, Andrew Ellington, KEVIN N. DALBY, Grant F-1390, (The University of Texas at Austin)
and Eric V. Anslyn, “Differential Sensing of MAP Kinases Using SOX-Peptides”, Angewandte Chemie International Edition, 53, 14064-14068,
(2014).
46307.
Clint D.J. Tavares, Scarlett B. Ferguson, David H. Giles, Qiantao Wang, Rebecca M. Wellmann, John P. O’Brien, Mangalika Warthaka, Jennifer S.
Brodbelt, Pengyu Ren and KEVIN N. DALBY, Grant F-1390, (The University of Texas at Austin), “The Molecular Mechanism of Eukaryotic
Elongation Factor 2 Kinase Activation”, The Journal of Biological Chemistry, 289, 23901-23916, (2014).
46308.
Mohamed F. Radwan, KEVIN N. DALBY, Grant F-1390, (The University of Texas at Austin) and Tamer S. Kaoud, “Propyphenazone-Based
Analogues as Prodrugs and Selective Cyclooxygenase-2 Inhibitors”, ACS Medicinal Chemistry Letters, 5, 983-988, (2014).
46309.
Xiaojiao Mu, Qiantao Wang, Lee-Ping Wang, Stephen D. Fried, Jean-Philip Piquemal, KEVIN N. DALBY, Grant F-1390, (The University of
Texas at Austin) and Pengyu Ren, “Modeling Organochlorine Compounds and the ϭ-Hole Effect Using a Polarizable Multipole Force Field”, The
Journal of Physical Chemistry B, 118, 6456-6465, (2014).
139
46310.
Ramakrishna Edupuganti, Qiantao Wang, Clint D.J. Tavares, Catrina A. Chitjian, James L. Bachman, Pengyu Ren, Eric V. Anslyn and KEVIN N.
DALBY, Grant F-1390, (The University of Texas at Austin), “Synthesis and Biological Evaluation of Pyrido[2,3-d] Pyrimidine-2,4-dione
Derivatives as eEF-2K Inhibitors”, Bioorganic and Medicinal Chemistry, 22, 4910-4916, (2014).
46311.
Ashwini K. Devkota, Ramakrishna Edupuganti, Chunli Yan, Yue Shi, Jiney Jose, Qiantao Wang, Tamer S. Kaoud, Eun Jeong Cho, Pengyu Ren
and KEVIN N. DALBY, Grant F-1390, (The University of Texas at Austin), “Reversible Covalent Inhibition of eEF-2K by Carbonitriles”,
ChemBioChem, 15, 2435-2442, (2014).
46312.
DONALD J. DARENSBOURG, Grant A-0923, (Texas A&M University), Wan-Chun Chung, Andrew D. Yeung and Mireya Luna, “Dramatic
Behavioral Differences of the Copolymerization Reactions of 1,4-Cyclohexadiene and 1,3-Cyclohexadiene Oxides with Carbon Dioxide”,
Macromolecules, 48, 1679-1687, (2015).
46313.
DONALD J. DARENSBOURG, Grant A-0923, (Texas A&M University) and Yanyan Wang, “Terpolymerization of Propylene Oxide and Vinyl
Oxides with CO2: Copolymer Cross-Linking and Surface Modification via Thiol-ene Click Chemistry”, Polymer Chemistry, 6, 1768-1776, (2015).
46314.
DONALD J. DARENSBOURG, Grant A-0923, (Texas A&M University) and A. D. Yeung, “Kinetics of the (salen)Cr(III)- and (salen)Co(III)Catalyzed Copolymerization of Epoxides with CO2 and of the Accompanying Degradation Reactions”, Polymer Chemistry, 6, 1103-1117, (2015).
46315.
DONALD J. DARENSBOURG, Grant A-0923, (Texas A&M University), Wan-Chun Chung, Christopher J. Arp, Fu-Te Tsai and Samuel J.
Kyran, “Copolymerization and Cycloaddition Products Derived from Coupling Reactions of 1,2-Epoxy-4-Cyclohexene and Carbon Dioxide.
Postpolymerization Functionalization via Thiol−Ene Click Reactions”, Macromolecules, 47, 7347-7353, (2014).
46316.
DONALD J. DARENSBOURG, Grant A-0923, (Texas A&M University) and Wan-Chun Chung, “Availability of Other Aliphatic Polycarbonates
Derived from Geometric Isomers of Butene Oxide and Carbon Dioxide Coupling Reactions”, Macromolecules, 47, 4943-4948, (2014).
46317.
Randara Pulukkody, Samuel J. Kyran, Michael J. Drummond, Chung-Hung Hsieh, DONALD J. DARENSBOURG, Grant A-0923, (Texas A&M
University) and Marcetta Y. Darensbourg, “Hammett Correlations as Test of Mechanism of CO-Induced Disulfide Elimination from Dinitrosyl Iron
Complexes”, Chemical Science, 5, 3795-3802, (2014).
46318.
DONALD J. DARENSBOURG, Grant A-0923, (Texas A&M University) and Fu-Te Tsai, “Postpolymerization Functionalization of Copolymers
Produced from Carbon Dioxide and 2-Vinyloxirane: Amphiphilic/Water-Soluble CO2-Based Polycarbonates”, Macromolecules, 47, 3806-3813,
(2014).
46319.
Jason A. Denny and MARCETTA Y. DARENSBOURG, Grant A-0924, (Texas A&M University), “Metallodithiolates as Ligands in
Coordination, Bioinorganic and Organometallic Chemistry”, Chemical Reviews, 115, 5248-5273, (2015).
46320.
Ryan D. Bethel, Daneille J. Crouthers, Chung-Hung Hsieh, Jason A. Denny, Michael B. Hall and MARCETTA Y. DARENSBOURG, Grant A0924, (Texas A&M University), “Regioselectivity in Ligand Substitution Reactions on Diiron Complexes Governed by Nucleophilic and
Electrophilic Ligand Properties”, Inorganic Chemistry, 54, 3523-3535, (2015).
46321.
Dehua Zheng, Ning Wang, Mei Wang, Shengda Ding, Chengbing Ma, MARCETTA Y. DARENSBOURG, Grant A-0924, (Texas A&M
University), Michael B. Hall and Licheng Sun, “Intramolecular Iron-Mediated C−H Bond Heterolysis with an Assist of Pendant Base in a [FeFe]Hydrogenase Model”, Journal of the American Chemical Society, 136, 16817-16823, (2014).
46322.
Tiffany A. Pinder, Steven K. Montalvo, Chung-Hung Hsieh, Allen M. Lunsford, Ryan D. Bethel, Brad S. Pierce and MARCETTA Y.
DARENSBOURG, Grant A-0924, (Texas A&M University), “Metallodithiolates as Ligands to Dinitrosyl Iron Complexes:
Toward the
Understanding of Structures, Equilibria and Spin Coupling”, Inorganic Chemistry, 53, 9095-9105, (2014).
46323.
Randara Pulukkody, Samuel J. Kyran, Michael J. Drummond, Chung-Hung Hsieh, Donald J. Darensbourg and MARCETTA Y.
DARENSBOURG, Grant A-0924, (Texas A&M University), “Hammett Correlations as Test of Mechanism of CO-Induced Disulfide Elimination
from Dinitrosyl Iron Complexes”, Chemical Science, 5, 3795-3802, (2014).
46324.
Subal Dey, Atanu Rana, Danielle Crouthers, Biswajit Mondal, Pradip Kumar Das, MARCETTA Y. DARENSBOURG, Grant A-0924, (Texas
A&M University) and Abhishek Dey, “Electrocatalytic O2 Reduction by [Fe-Fe]-Hydrogenase Active Site Models”, Journal of the American
Chemical Society, 136, 8847-8850, (2014).
46325.
Danielle J. Crouthers, Jason A. Denny, Ryan D. Bethel, David G. Munoz and MARCETTA Y. DARENSBOURG, Grant A-0924, (Texas A&M
University), “Conformational Mobility and Pendent Base Effects on Electrochemistry of Synthetic Analogues of the [FeFe]-Hydrogenase Active
Site”, Organometallics, 33, 4747-4755, (2014).
46326.
Liene Grigorjeva and OLAFS DAUGULIS, Grant E-1571, (University of Houston), “Cobalt-Catalyzed, Aminoquinoline-Directed C(sp2)−H Bond
Alkenylation by Alkynes”, Angewandte Chemie International Edition, 53, 10209-10212, (2014).
140
46327.
Liene Grigorjeva and OLAFS DAUGULIS, Grant E-1571, (University of Houston), “Cobalt-Catalyzed, Aminoquinoline-Directed Coupling of
sp2 C−H Bonds with Alkenes”, Organic Letters, 16, 4684-4687, (2014).
46328.
Liene Grigorjeva and OLAFS DAUGULIS, Grant E-1571, (University of Houston), “Cobalt-Catalyzed Direct Carbonylation of Aminoquinoline
Benzamides”, Organic Letters, 16, 4688-4690, (2014).
46329.
Teng-Hao Chen, Ilya Popov, Watchareeya Kaveevivitchai, Yu-Chun Chuang, Yu-Sheng Chen, OLAFS DAUGULIS, Grant E-1571, (University
of Houston), Allan J. Jacobson and Ognjen Š. Miljanić, “Thermally Robost and Porous Noncovalent Organic Framework with High Affinity for
Fluorocarbons and CFCs”, Nature Communications, 5, 5131(1-8), (2014).
46330.
Kate E. Allen, Jesús Campos, OLAFS DAUGULIS, Grant E-1571, (University of Houston) and Maurice Brookhart, “Living Polymerization of
Ethylene and Copolymerization of Ethylene/Methyl Acrylate Using “Sandwich” Diimine Palladium Catalysts”, ACS Catalysis, 5, 456-464, (2015).
46331.
Zhou Chen, Milad Mesgar, Peter S. White, OLAFS DAUGULIS, Grant E-1571, (University of Houston) and Maurice Brookhart, “Synthesis of
Branched Ultrahigh-Molecular-Weight Polyethylene Using Highly Active Neutral, Single-Component Ni(II) Catalysts”, ACS Catalysis, 5, 631-636,
(2015).
46332.
Ilya Popov, Teng-Hao Chen, Sergey Belyakov, OLAFS DAUGULIS, Grant E-1571, (University of Houston), Steven E. Wheeler and Ognjen Š.
Miljanić, “Macrocycle Embrace: Encapsulation of Fluoroarenes by m-Phenylene Ethynylene Host”, Chemistry: A European Journal, 21, 27502754, (2015).
46333.
OLAFS DAUGULIS, Grant E-1571, (University of Houston), James Roane and Ly Dieu Tran, “Bidentate, Monoanionic Auxiliary-Directed
Functionalization of Carbon−Hydrogen Bonds”, Accounts of Chemical Research, 48, 1053-1064, (2015).
46334.
Liene Grigorjeva and OLAFS DAUGULIS, Grant E-1571, (University of Houston), “Cobalt-Promoted Dimerization of Aminoquinoline
Benzamides”, Organic Letters, 17, 1204-1207, (2015).
46335.
Timothy H. Witney, Laurence Carroll, Israt S. Alam, Anil Chandrashekran, Quang-Dé Nguyen, Roberta Sala, Robert Harris, RALPH J.
DEBERARDINIS, Grant I-1733, (The University of Texas Southwestern Medical Center), Roshan Agarwal and Eric O. Aboagye, “A Novel
Radiotracer to Image Glycogen Metabolism in Tumors by Positron Emission Tomography”, Cancer Research, 74, 1319-1328, (2014).
46336.
Kartik N. Rajagopalan, Robert A. Egnatchik, Maria A. Calvaruso, Ajla T. Wasti, Mahesh S. Padanad, Lindsey K. Boroughs, Bookyung Ko,
Christopher T. Hensley, Melih Acar, Zeping Hu, Lei Jiang, Juan M. Pascual, Pier Paolo Scaglioni and RALPH J. DEBERARDINIS, Grant I1733, (The University of Texas Southwestern Medical Center), “Metabolic Plasticity Maintains Proliferation in Pyruvate Dehydrogenase Deficient
Cells”, Cancer and Metabolism, DOI: 10.1186/s40170-015-0134-4, (2015).
46337.
Sheng Lou and JEF K. DE BRABANDER, Grant I-1422, (The University of Texas Southwestern Medical Center), “Ligand-Free CopperCatalyzed Coupling of α-Amino Acids with N-Boc-2-Iodoanilines for the Synthesis of Enantiopure 3-Substituted Dihydroquinoxalinones”,
Tetrahedron Letters, 56, 3179-3182, (2015).
46338.
Xiaohua Li, David Thompson, Brajesh Kumar and GEORGE N. DEMARTINO, Grant I-1500, (The University of Texas Southwestern Medical
Center), “Molecular and Cellular Roles of PI31 (PSMF1) Protein in Regulation of Proteasome Function”, The Journal of Biological Chemistry,
289, 17392-17405, (2014).
46339.
Venkata A.K. Adiraju, Muhammed Yousufuddin and H. V. RASIKA DIAS, Grant Y-1289, (The University of Texas at Arlington), “Copper(I),
Silver(I) and Gold(I) Complexes of N-Heterocyclic Carbene-Phosphinidene”, Dalton Transactions, 44, 4449-4454, (2015).
46340.
Naveen V. Kulkarni, Animesh Das, Naleen B. Jayaratna, Muhammed Yousufuddin and H. V. RASIKA DIAS, Grant Y-1289, (The University of
Texas at Arlington), “Zinc-Mediated Carbene Insertion to C−C1 Bonds of Chloromethanes and Isolable Zinc(II) Isocyanide Adducts”, Inorganic
Chemistry, 54, 5151-5153, (2015).
46341.
Naleen B. Jayaratna, Champika V. Hettiarachchi, Muhammed Yousufuddin and H. V. RASIKA DIAS, Grant Y-1289, (The University of Texas at
Arlington), “Isolable Arene Sandwiched Copper (I) Pyrazolates”, New Journal of Chemistry, 39, 5092-5095, (2015).
46342.
Oxana V. Kharissova, H. V. RASIKA DIAS, Grant Y-1289, (The University of Texas at Arlington), Boris I. Kharisov and Jiechao Jiang,
“Preparation of Carbon Nano-Onions by the Low-Temperature Unfolding of MWCNTs via Interaction with Theraphthal”, RSC Advances, 5,
57764-57770, (2015).
46343.
Eric A. Kumar, David Tsao, Anand Radhakrishnan and MICHAEL R. DIEHL, Grant C-1625, (Rice University), “Building Cells for
Quantitative, Live-Cell Analyses of Collective Motor Protein Functions”, Methods in Cell Bioligy, 128, 69-82, (2015).
46344.
Zhe Dong, Jianchun Wang and GUANGBIN DONG, Grant F-1781, (The University of Texas at Austin), “Simple Amine-Directed Meta-Selective
C−H Arylation via Pd/Norbornene Catalysis”, Journal of the American Chemical Society, 137, 5887-5890, (2015).
141
46345.
Zhongxing Huang, Hee Nam Lim, Fanyang Mo, Michael C. Young and GUANGBIN DONG, Grant F-1781, (The University of Texas at Austin),
“Transition Metal-Catalyzed Ketone-Directed or Mediated C
−H Functionalization”,
Chemical Society Reviewss, DOI: 10.1039/c5cs00272a,
(2015).
46346.
Gang Lu, Cheng Fang, Tao Xu, GUANGBIN DONG, Grant F-1781, (The University of Texas at Austin) and Peng Liu, “Computational Study of
Rh-Catalyzed Carboacylation of Olefins: Ligand-Promoted Rhodacycle Isomerization Enables Regioselective −C
C Bond Functionalization of
Benzocyclobutenones”, Journal of the American Chemical Society, 137, 8274-8283, (2015).
46347.
Zhi Ren, Jonathan E. Schulz and GUANGBIN DONG, Grant F-1781, (The University of Texas at Austin), “Catalytic Ortho-Acetoxylation of
Masked Benzyl Alcohols via an Exo-Directing Mode”, Organic Letters, 17, 2696-2699, (2015).
46348.
Xuan Zhou, Imran Zafar and GUANGBIN DONG, Grant F-1781, (The University of Texas at Austin), “Catalytic Intramolecular Decarbonylative
Coupling of 3-Aminocyclobutenones and Alkenes: A Unique Approach to [3.1.0] Bicycles”, Tetrahedron, 71, 4478-4483, (2015).
46349.
Peng-hao Chen, Joshua Sieber, Chris H. Senanayake and GUANGBIN DONG, Grant F-1781, (The University of Texas at Austin), “Rh-Catalyzed
Reagent-Free Ring Expansion of Cyclobutenones and Benzocyclobutenones”, Chemical Science, DOI: 10.1039/c5sc01875g, (2015).
46350.
Zhongxing Huang, Quynh P. Sam and GUANGBIN DONG, Grant F-1781, (The University of Texas at Austin), “Palladium-Catalyzed Direct βArylation of Ketones with Diaryliodonium Salts: A Stoichiometric Heavy Metal-Free and User-Friendly Approach”, Chemical Science, DOI:
10.1039/c5sc01636c, (2015).
46351.
Alpay Dermenci, Rachel E. Whittaker, Yang Gao, Faben A. Cruz, Zhi-Xiang Yu and GUANGBIN DONG, Grant F-1781, (The University of
Texas at Austin), “Rh-Catalyzed Decarbonylation of Conjugated Ynones via Carbon−Alkyne Bond Activation: Reaction Scope and Mechanistic
Exploration via DFT Calculations”, Chemical Science, 6, 3201-3210, (2015).
46352.
Rong Zeng and GUANGBIN DONG, Grant F-1781, (The University of Texas at Austin), “Rh-Catalyzed Decarbonylative Coupling with Alkynes
via C−C Activation of Isatins”, Journal of the American Chemical Society, 137, 1408-1411, (2015).
46353.
Tao Xu and GUANGBIN DONG, Grant F-1781, (The University of Texas at Austin), “Coupling of Sterically Hindered Trisubstituted Olefins and
Benzocyclobutenones by C−C Activation: Total Synthesis and Structural Revision of Cycloinumakiol”, Angewandte Chemie International Edition,
53, 10733-10736, (2014).
46354.
Yu Zhao, Yu Ding, Jie Song, Gang Li, GUANGBIN DONG, Grant F-1781, (The University of Texas at Austin), John B. Goodenough and
Guihua Yu, “Sustainable Electrical Energy Storage Through the Ferrocene/Ferrocenium Redox Reaction in Aprotic Electrolyte”, Angewandte
Chemie International Edition, 53, 11036-11040, (2014).
46355.
Zhongxing Huang and GUANGBIN DONG, Grant F-1781, (The University of Texas at Austin), “Catalytic C−C Bond Forming Transformations
via Direct β-C−H Functionalization of Carbonyl Compounds”, Tetrahedron Letters, 55, 5869-5889, (2014).
46356.
Hai-En Tsai, Xiaoming Wang, Joseph M. Shaw, Zhengyan Li, Alexey V. Arefiev, Xi Zhang, Rafal Zgadzaj, Watson Henderson, V. Khudik, G.
Shvets and MICHAEL C. DOWNER, Grant F-1038, (The University of Texas at Austin), “Compact Tunable Compton X-Ray Source from
Laser-Plasma Accelerator and Plasma Mirror”, Physics of Plasmas, 22, 023106(1-9), (2015).
46357.
Xiaoxue Liu, Yuying Zhu, Lingjie Du, Changli Yang, Li Lu, Loren Pfeiffer, Kenneth West and RUI-RUI DU, Grant C-1682, (Rice University),
“2kF-Selected Conductance Oscillations of High-Mobility Two-Dimensional Electron Gas in Corbino Devices”, Applied Physics Letters, 105,
182110(1-4), (2014).
46358.
Xing-Jun Wu, Ting-Xin Li, Chi Zhang and RUI-RUI DU, Grant C-1682, (Rice University), “Landau Level Crossing in a Spin-Orbit Coupled
Two-Dimentional Electron Gas”, Applied Physics Letters, 106, 012106(1-4), (2015).
46359.
Charles Browning, Joshua M. Hudson, Eric W. Reinheimer, Fang-Ling Kuo, Roy N. McDougald, Jr., Hassan Rabaâ, Hongjun Pan, John Bacsa,
Xiaoping Wang, KIM R. DUNBAR, Grant A-1449, (Texas A&M University), Nigel D. Shepherd and Mohammad A. Omary, “Synthesis,
Spectroscopic Properties and Photoconductivity of Black Absorbers Consisting of Pt(Bipyridine)(Dithiolate) Charge Transfer Complexes in the
Presence and Absence of Nitrofluorenone Acceptors”, Journal of the American Chemcial Society, 136, 16185-16200, (2014).
46360.
Zhanyong Li, Amanda David, Byran A. Albani, Jean-Philippe Pellois, Claudia Turro and KIM R. DUNBAR, Grant A-1449, (Texas A&M
University), “Optimizing the Electronic Properties of Photoactive Anticancer Oxypyridine-Bridged Dirhodium(II,II) Complexes”, Journal of the
46361.
C. H. Wang, M. Kelley, S. Buathong and F. BARRY DUNNING, Grant C-0734, (Rice University), “Dynamics of Heavy-Rydberg Ion-Pair
Formation in K(14p,20p)-SF6, CCI4 Collisions”, The Journal of Chemical Physics, 140, 234306(1-8), (2014).
46362.
S. Ye, X. Zhang, F. BARRY DUNNING, Grant C-0734, (Rice University), S. Yoshida, M. Hiller and J. Burgdörfer, “Efficient Three-Photon
Excitation of Quasi-One-Dimensional Strontium Rydberg Atoms with n ~ 300”, Physical Review A, 90, 013401(1-9), (2014).
142
46363.
S. Buathong, M. Kelley, C. H. Wang and F. BARRY DUNNING, Grant C-0734, (Rice University), “Probing Dissociative Electron Attachment
46364.
Alfredo E. Cardenas and RON ELBER, Grant F-1783, (The University of Texas at Austin), “Modeling Kinetics and Equilibrium of Membranes
Through Formation of Heavy-Rydberg Ion Pair States in Rydberg Atom Collisions”, Chemical Physics Letters, 618, 153-161, (2015).
with Fields: Milestoning Analysis and Implication to Permeation”, The Journal of Chemical Physics, 141, 054101(1-13), (2014).
46365.
Mauro L. Mugnai and RON ELBER, Grant F-1783, (The University of Texas at Austin), “Extracting the Diffusion Tensor from Molecular
Dynamics Simulation with Milestoning”, The Journal of Chemical Physics, 142, 014105(1-18), (2015).
46366.
Michele Di Pierro, Mauro L. Mugnai and RON ELBER, Grant F-1783, (The University of Texas at Austin), “Optimizing Potentials for a Liquid
Mixture: A New Force Field for a Tert-Butanol and Water Solution”, The Journal of Physical Chemistry B, 119, 836-849, (2015).
46367.
Mauro L. Mugnai, Yue Shi, Adrian T. Keatinge-Clay and RON ELBER, Grant F-1783, (The University of Texas at Austin), “Molecular
Dynamics Studies of Modular Polyketide Synthase Ketoreductase Stereospecificity”, Biochemistry, 54, 2346-2359, (2015).
46368.
Juan M. Bello-Rivas and RON ELBER, Grant F-1783, (The University of Texas at Austin), “Exact Milestoning”, The Journal of Chemical
Physics, 142, 094102(1-19), (2015).
46369.
Alfredo E. Cardenas, Rebika Shrestha, Lauren J. Webb and RON ELBER, Grant F-1783, (The University of Texas at Austin), “Membrane
Permeation of a Peptide: It is Better to be Positive”, The Journal of Physical Chemistry B, 119, 6412-6420, (2015).
46370.
Sanchita Bhadra and ANDREW D. ELLINGTON, Grant F-1654, (The University of Texas at Austin), “A Spinach Molecular Beacon Triggered
by Strand Displacement”, RNA, 20, 1183-1194, (2014).
46371.
Wei-Cheng Lu, Matthew Levy, Rodney Kincaid and ANDREW D. ELLINGTON, Grant F-1654, (The University of Texas at Austin), “Directed
Evolution of the Substrate Specificity of Biotin Ligase”, Biotechnology and Bioengineering, 111, 1071-1081, (2014).
46372.
Yan Du, Byung Joon Lim, Bingling Li, Yu Sherry Jiang, Jonathan L. Sessler and ANDREW D. ELLINGTON, Grant F-1654, (The University of
Texas at Austin), “Reagentless, Ratiometric Electrochemcial DNA Sensors with Improved Robustness and Reproducibility”, Analytical Chemistry,
86, 8010-8016, (2014).
46373.
Sanchita Bhadra and ANDREW D. ELLINGTON, Grant F-1654, (The University of Texas at Austin), “Design, Synthesis and Application of
Spinach Molecular Beacons Triggered by Strand Displacement”, Methods in Enzymology, 550, 215-249, (2014).
46374.
Sanchita Bhadra, Yu Sherry Jiang, Mia R. Kumar, Reed F. Johnson, Lisa E. Hensley and ANDREW D. ELLINGTON, Grant F-1654, (The
University of Texas at Austin), “Real-Time Sequence-Validated Loop-Mediated Isothermal Amplification Assays for Detection of Middle East
Respiratory Syndrome Coronavirus (MERS-CoV)”, PLoS One, 10, e0123126(1-18), (2015).
46375.
Peter J. Enyeart, Zachary B. Simpson and ANDREW D. ELLINGTON, Grant F-1654, (The University of Texas at Austin), “A Microbial Model
of Economic Trading and Comparative Advantage”, Journal of Theoretical Biology, 364, 326-343, (2015).
46376.
Peter B. Allen, Xi Chen, Zack B. Simpson and ANDREW D. ELLINGTON, Grant F-1654, (The University of Texas at Austin), “Modeling
Scalable Pattern Generation in DNA Reaction Networks”, Natural Computing, 13, 583-595, (2014).
46377.
Peter B. Allen, Zin Khaing, Christine E. Schmidt and ANDREW D. ELLINGTON, Grant F-1654, (The University of Texas at Austin), “3D
Printing with Nucleic Acid Adhesives”, ACS Biomaterials Science and Engineering, 1, 19-26, (2015).
46378.
Brandon J. DeKosky, Takaaki Kojima, Alexa Rodin, Wissam Charab, Gregory C. Ippolito, ANDREW D. ELLINGTON, Grant F-1654, (The
University of Texas at Austin) and George Georgiou, “In-Depth Determination and Analysis of the Human Paired Heavy- and Light-Chain
Antibody Repertoire”, Nature Medicine, 21, 86-91, (2015).
46379.
Amrita Singh-Blom, Randall A. Hughes and ANDREW D. ELLINGTON, Grant F-1654, (The University of Texas at Austin), “An Amino Acid
Depleted Cell-Free Protein Synthesis System for the Incorporation of Non-Canonical Amino Acid Analogs into Proteins”, Journal of
Biotechnology, 178, 12-22, (2014).
46380.
Dustin W. Janes, Takejiro Inoue, Bradley D. McCoy, Ishita Madan, Paul F. Nealey, C. Grant Willson and CHRISTOPHER J. ELLISON, Grant
F-1709, (The University of Texas at Austin), “Photochemical Reactions for Replicating and Aligning Block Copolymer Thin Film Patterns”,
Journal of Photopolymer Science and Technology, 27, 435-440, (2014).
46381.
Kadhiravan Shanmuganathan, Steven M. Elliot, Austin P. Lane and CHRISTOPHER J. ELLISON, Grant F-1709, (The University of Texas at
Austin), “Highly Stretchable Thermoset Fibers and Nonwovens Using Thiol
−ene Photopolymerization”,
ACS APL Materials and Interfaces, 6,
14259-14265, (2014).
46382.
Michael J. Maher, Christopher M. Bates, Gregory Blachut, Matthew C. Carlson, Jeffrey L. Self, Dustin W. Janes, William J. Durand, Austin P.
Lane, CHRISTOPHER J. ELLISON, Grant F-1709, (The University of Texas at Austin) and C. Grant Willson, “Photopatternable Interfaces for
Block Copolymer Lithography”, ACS Macro Letters, 3, 824-828, (2014).
143
46383.
Talha A. Arshad, Chae Bin Kim, Nathan A. Prisco, Joshua M. Katzenstein, Dustin W. Janes, Roger T. Bonnecaze and CHRISTOPHER J.
ELLISON, Grant F-1709, (The University of Texas at Austin), “Precision Marangoni-Driven Patterning”, Soft Matter, 10, 8043-8050, (2014).
46384.
Julia D. Cushen, Kadhiravan Shanmuganathan, Dustin W. Janes, C. Grant Willson and CHRISTOPHER J. ELLISON, Grant F-1709, (The
University of Texas at Austin), “Synthesis of Amphiphilic Naturally-Derived Oligosaccharide-block-Wax Oligomers and Their Self-Assembly”,
ACS Macro Letters, 3, 839-844, (2014).
46385.
Zhenpeng Li, Zheng Zhou, Shannon R. Armstrong, Eric Baer, Donald R. Paul and CHRISTOPHER J. ELLISON, Grant F-1709, (The
University of Texas at Austin), “Multilayer Coextrusion of Rheologically Modified Main Chain Liquid Crystalline Polymers and Resulting
Orientational Order”, Polymer, 55, 4966-4975, (2014).
46386.
Yichen Fang, Matthew Herbert, David A. Schiraldi and CHRISTOPHER J. ELLISON, Grant F-1709, (The University of Texas at Austin), “Tin
Fluorophosphate Nonwovens by Melt State Centrifugal Forcespinning”, Journal of Materials Science, 49, 8252-8260, (2014).
46387.
Joshua M. Katzenstein, Chae Bin Kim, Nathan A. Prisco, Reika Katsumata, Zhenpeng Li, Dustin W. Janes, Gregory Blachut and CHRISTOPHER
J. ELLISON, Grant F-1709, (The University of Texas at Austin), “A Photochemical Approach to Directing Flow and Stabilizing Topography in
Polymer Films”, Macromolecules, 47, 6804-6812, (2014).
46388.
Chae Bin Kim, Dustin W. Janes, Dana L. McGuffin and CHRISTOPHER J. ELLISON, Grant F-1709, (The University of Texas at Austin),
“Surface Energy Gradient Driven Convection for Generating Nanoscale and Microscale Patterned Polymer Films Using Photosensitizers”, Journal
of Polymer Science, Part B: Polymer Physics, 52, 1195-1202, (2014).
46389.
William J. Durand, Gregory Blachut, Michael J. Maher, Stephen Sirard, Summer Tein, Matthew C. Carlson, Yusuke Asano, Sunshine X. Zhou,
Austin P. Lane, Christopher M. Bates, CHRISTOPHER J. ELLISON, Grant F-1709, (The University of Texas at Austin) and C. Grant Willson,
“Design of High-χ Block Copolymers for Lithography”, Journal of Polymer Science, Part A: Polymer Chemistry, 53, 344-352, (2015).
46390.
Michael J. Maher, Charles T. Rettner, Christopher M. Bates, Gregory Blachut, Matthew C. Carlson, William J. Durand, CHRISTOPHER J.
ELLISON, Grant F-1709, (The University of Texas at Austin), Daniel P. Sanders, Joy Y. Cheng and C. Grant Willson, “Directed Self-Assembly
of Silicon-Containing Block Copolymer Thin Films”, ACS APL Materials and Interfaces, 7, 3323-3328, (2015).
46391.
Heonjoo Ha, Kadhiravan Shanmuganathan and CHRISTOPHER J. ELLISON, Grant F-1709, (The University of Texas at Austin),
“Mechanically Stable Thermally Crosslinked Poly(acrylic acid)/Reduced Graphene Oxide Aerogels”, ACS APL Materials and Interfaces, 7, 62206229, (2015).
46392.
Julia Cushen, Lei Wan, Gregory Blachut, Michael J. Maher, Thomas R. Albrecht, CHRISTOPHER J. ELLISON, Grant F-1709, (The University
of Texas at Austin), C. Grant Willson and Ricardo Ruiz, “Double-Patterned Sidewall Directed Self-Assembly and Pattern Transfer of Sub-10 nm
PTMSS-b-PMOST”, ACS APL Materials and Interfaces, 7, 13476-13483, (2015).
46393.
Takejiro Inoue, Dustin W. Janes, Jiaxing Ren, Hyo Seon Suh, Xuanxuan Chen, CHRISTOPHER J. ELLISON, Grant F-1709, (The University of
Texas at Austin) and Paul F. Nealey, “Molecular Transfer Printing of Block Copolymer Patterns Over Large Areas with Conformal Layers”,
Advanced Materials Interfaces, 2, 1500133(1-7), (2015).
46394.
Tyler Guin, Joon Hee Cho, Fangming Xiang, CHRISTOPHER J. ELLISON, Grant F-1709, (The University of Texas at Austin) and Jaime C.
Grunlan, “Water-Based Melanin Multilayer Thin Films with Broadband UV Absorption”, ACS Macro Letters, 4, 335-338, (2015).
46395.
STEFAN K. ESTREICHER, Grant D-1126, (Texas Tech University), T. M. Gibbons and M. B. Bebek, “Thermal Phonons and Defects in
Semiconductors: The Physical Reason Why Defects Reduce Heat Flow, and How to Control It”, Journal of Applied Physics, 117, 112801(1-6),
(2015).
46396.
Jing Ning, Xiaobin Xu, Chao Liu and DONGLEI L. FAN, Grant F-1734, (The University of Texas at Austin), “Three-Dimensional Multilevel
Porous Thin Graphite Nanosuperstructures for Ni(OH)2-Based Energy”, Journal of Materials Chemistry A, 2, 15768-15773, (2014).
46397.
Chao Liu, Kwanoh Kim and DONGLEI L. FAN, Grant F-1734, (The University of Texas at Austin), “Location Deterministic Biosensing from
Quantum-Dot-Nanowire Assemblies”, Applied Physics Letters, 105, 083123(1-5), (2014).
46398.
Xiaobin Xu, Kwanoh Kim and DONGLEI L. FAN, Grant F-1734, (The University of Texas at Austin), “Tunable Release of Multiplex
Biochemicals by Plasmonically Active Rotary Nanomotors”, Angewandte Chemie, 127, 2555-2559, (2015).
46399.
Kwanoh Kim, Jianhe Guo, Xiaobin Xu and DONGLEI L. FAN, Grant F-1734, (The University of Texas at Austin), “Micromotors with StepMotor Characteristics by Controlled Magnetic Interactions among Assembled Components”, ACS Nano, 9, 548-554, (2015).
46400.
Xiaobin Xu, Kwanoh Kim, Chao Liu and DONGLEI L. FAN, Grant F-1734, (The University of Texas at Austin), “Fabrication and Robotization
of Ultrasensitive Plasmonic Nanosensors for Molecule Detection with Raman Scattering”, Sensors, 15, 10422-10451, (2015).
144
46401.
Chao Liu, Xiaobin Xu and DONGLEI L. FAN, Grant F-1734, (The University of Texas at Austin), “Electric-Field Enhanced Molecule Detection
in Suspension on Assembled Plasmonic Arrays by Raman Spectroscopy”, Journal of Nanotechnology in Engineering and Medicine, 5, 041005(1-6),
(2014),
46402.
Jianhe Guo, Kwanoh Kim, Kin Wai Lei and DONGLEI L. FAN, Grant F-1734, (The University of Texas at Austin), “Ultra-Durable Rotary
Micromotors Assembled from Nanoentities by Electric Fields”, Nanoscale, 7, 11363-11370, (2015).
46403.
Kin W. Lei, X.-Y. Zhu and DONGLEI L. FAN, Grant F-1734, (The University of Texas at Austin), “Rational Fabrication of Arrays of Plasmonic
Metal–Quantum Dot Sandwiched Nanodisks with Enhanced Förster Resonance Energy Transfer”, The Journal of Physical Chemistry C, 119,
16230-16238, (2015).
46404.
Kenneth D. Clevenger, Rui Wu, Dali Liu and WALTER L. FAST, Grant F-1572, (The University of Texas at Austin), “n-Alkylboronic Acid
Inhibitors Reveal Determinants of Ligand Specificity in the Quorum-Quenching and Siderophore Biosynthetic Enzyme PvdQ”, Biochemistry, 53,
6679-6686, (2014).
46405.
Pei W. Thomas, Michael Cammarata, Jennifer S. Brodbelt and WALTER L. FAST, Grant F-1572, (The University of Texas at Austin), “Covalent
Inhibition of New Delhi Metallo-β-Lactamase-1 (NDM-1) by Cefaclor”, ChemBioChem, 15, 2541-2548, (2014).
46406.
Renzo Arias-Ugarte, Francis S. Wekesa and MICHAEL FINDLATER, Grant D-1807, (Texas Tech University), “Selective Aldol Condensation
or Cyclotrimerization Reactions Catalyzed by FeCl3”, Tetrahedron Letters, 56, 2406-2411, (2015).
46407.
Aaron D. Robison and ILYA J. FINKELSTEIN, Grant F-1808, (The University of Texas at Austin), “High-Throughput Single-Molecule Studies
of Protein-DNA Interactions”, FEBS Letters, 588, 3539-3546, (2014).
46408.
John McCracken, Bekir E. Eser, Donald Mannikko, Matthew D. Krzyaniak and PAUL F. FITZPATRICK, Grant AQ-1245, (The Universtiy of
Texas Health Science Center at San Antonio), “HYSCORE Analysis of the Effects of Substrates on Coordination of Water to the Active Site Iron in
Tyrosine Hydroxylase”, Biochemistry, 54, 3759-3771, (2015).
46409.
D. A. Mayorov, T. A. Werke, M. C. Alfonso, M. E. Bennett and CHARLES M. FOLDEN III, Grant A-1710, (Texas A&M University),
“Production Cross Sections of Elements Near the N = 126 Shell in 48Ca-Induced Reactions with
154
Gd,
159
Tb,
162
Dy and
165
Ho Targets”, Physical
Review C, 90, 024602(1-11), (2014).
46410.
MATTHEW S. FOSTER, Grant C-1809, (Rice University), Victor Gurarie, Maxim Dzero and Emil A. Yuzbashyan, “Quenched-Induced Floquet
Topological p-Wave Superfluids”, Physical Review Letters, 113, 076403(1-5), (2014).
46411.
Hong-Yi Xie, Yang-Zhi Chou and MATTHEW S. FOSTER, Grant C-1809, (Rice University), “Surface Transport Coeffiecients for ThreeDimensional Topological Superconductors”, Physical Review B, 91, 024203(1-23), (2015).
46412.
E. A. Yuzbashyan, M. Dzero, V. Gurarie and MATTHEW S. FOSTER, Grant C-1809, (Rice University), “Quantum Quench Phase Diagrams of
an s-Wave BCS-BEC Condensate”, Physical Review A, 91, 033628(1-43), (2015).
46413.
Robynne K. Neff and DOUG E. FRANTZ, Grant AX-1735, (The University of Texas at San Antonio), “Recent Applications of Chiral Allenes in
Axial-to-Central Chirality Transfer Reactions”, Tetrahedron, 71, 7-18, (20154).
46414.
James S. Jones, Casey R. Wade and FRANÇOIS P. GABBAÏ, Grant A-1423, (Texas A&M University), “Guilty on Two Counts: Stepwise
Coordination of Two Fluoride Anions to the Antimony Atom of a Noninnocent Stibine Ligand”, Organometallics, 34, 2647-2654, (2015).
46415.
Masato Hirai and FRANÇOIS P. GABBAÏ, Grant A-1423, (Texas A&M University), “Squeezing Fluoride Out of Water with a Neutral Bidentate
Antimony(V) Lewis Acid”, Angewandte Chemie International Edition, 54, 1205-1209, (2015).
46416.
Martin Fleischmann, James S. Jones, FRANÇOIS P. GABBAÏ, Grant A-1423, (Texas A&M University) and Manfred Scheer, “A Comparative
Study of the Coordination Behavior of Cyclo-P5 and Cyclo-As5 Ligand Complexes Towards the Trinuclear Lewis Acid Complex (Perfluoro-OrthoPhenylene)Mercury”, Chemical Science, 6, 132-139, (2015).
46417.
Casey R. Wade and FRANÇOIS P. GABBAÏ, Grant A-1423, (Texas A&M University), “Cyanide and Azide Anion Complexation by a Bidentate
Stibonium-Borane Lewis Acid”, Zeitschrift für Naturforschung, 69B, 1199-1205, (2014).
46418.
Haifeng Yang, Tzu-Pin Lin and FRANÇOIS P. GABBAÏ, Grant A-1423, (Texas A&M University), “Telluroether to Telluroxide Conversion in
the Coordination Sphere of a Metal: Oxidation-Induced Umpolung of a Te−Au Bond”, Organometallics, 33, 4368-4373, (2014).
46419.
Haifeng Yang and FRANÇOIS P. GABBAÏ, Grant A-1423, (Texas A&M University), “Solution and Solid-State Photoreductive Elimination of
Chlorine by Irradiation of a [PtSb]VII Complex”, Journal of the American Chemical Society, 136, 10866-10869, (2014).
46420.
James S. Jones, Casey R. Wade and FRANÇOIS P. GABBAÏ, Grant A-1423, (Texas A&M University), “Redox and Anion Exchange Chemistry
of a Stibine−Nickel Complex: Writing the L, X, Z Ligand Alphabet with a Single Element”, Angewandte Chemie International Edition, 53, 88768879, (2014).
145
46421.
Victor Pyramitsyn and VENKAT GANESAN, Grant F-1599, (The University of Texas at Austin), “Interplay between Depletion and Electrostatic
46422.
Gunja Pandav and VENKAT GANESAN, Grant F-1599, (The University of Texas at Austin), “Computer Simulations of
Interactions in Polyelectrolyte−Nanoparticle Systems”, Macromolecules, 47, 6095-6112, (2014).
Dendrimer−Polyelectrolyte Complexes”, The Journal of Physical Chemistry B, 118, 10297-10310, (2014).
46423.
Vaidyanathan Sethurama, Bryan H. Nguyen and VENKAT GANESAN, Grant F-1599, (The University of Texas at Austin), “Coarse-Graining in
Simulations of Multicomponent Polymer System”, The Journal of Chemical Physics, 141, 244904(1-11), (2014).
46424.
Ahmad K. Omar, Ben Hanson, Ryan T. Haws, Zhongjian Hu, David A. Vanden Bout, Peter J. Rossky and VENKAT GANESAN, Grant F-1599,
(The University of Texas at Austin), “Aggregation Behavior of Rod
−Coil−Rod Triblock Copolymers in a Coil -Selective Solvent”, The Journal of
Physical Chemistry B, 119, 330-337, (2015).
46425.
Dylan Kipp, Olga Wodo, Baskar Ganapathysubramanian and VENKAT GANESAN, Grant F-1599, (The University of Texas at Austin),
“Achieving Bicontinuous Microemulsion Like Morphologies in Organic Photovoltaics”, ACS Macro Letters, 4, 266-270, (2015).
46426.
Santosh Mogurampelly and VENKAT GANESAN, Grant F-1599, (The University of Texas at Austin), “Effect of Nanoparticles on Ion Transport
in Polymer Electrolytes”, Macromolecules, 48, 2773-2786, (2015).
46427.
Yougui Xiang, Sung-Kyun Park and WILLIAM T. GARRARD, Grant I-0823, (The University of Texas Southwestern Medical Center), “A
Major Deletion in theVκ
−Jκ Intervening Region Results in Hyperelevated Trans cription of Proximal Vκ Genes and a Severely Restricted
Repertoire”, The Journal of Immunology, 193, 3746-3754, (2014).
46428.
Alexander Scherer, Tathagata Mukherjee, Frank Hampel and JOHN A. GLADYSZ, Grant A-1656, (Texas A&M University), “Metal-Templated
Hydrogen Bond Donors as “Organocatalysts” for Carbon
−Carbon Bond Forming Reactions:
Syntheses, Structures and Reactivities o
f 2-
Guanidinobenzimidazole Cyclopentadienyl Ruthenium Complexes”, Organometallics, 33, 6709-6722, (2014).
46429.
Tathagata Mukherjee, Carola Ganzmann, Nattamai Bhuvanesh and JOHN A. GLADYSZ, Grant A-1656, (Texas A&M University), “Syntheses of
Enantiopure Bifunctional 2-Guanidinobenzimidazole Cyclopentadienyl Ruthenium Complexes: Highly Enantioselective Organometallic Hydrogen
Bond Donor Catalysts for Carbon−Carbon Bond Forming Reactions”, Organometallics, 33, 6723-6737, (2014).
46430.
JOHN A. GLADYSZ, Grant A-1656, (Texas A&M University), Hamid Reza Safaei and Sara Nouri, “An Unexpected Role of Carbon Disulfide:
A New and Efficient Method for the Synthesis of 2-Substituted Benzimidazoles”, Helvetica Chimica Acta, 97, 1539-1545, (2014).
46431.
Kyle G. Lewis, Subrata K. Ghosh, Nattamai Bhuvanesh and JOHN A. GLADYSZ, Grant A-1656, (Texas A&M University), “Cobalt(III) Werner
Complexes with 1,2-Diphenylethylenediamine Ligands: Readily Available, Inexpensive and Modular Chiral Hydrogen Bond Donor Catalysts for
Enantioselective Organic Synthesis”, ACS Central Science, 1, 50-56, (2015).
46432.
Denis Odokonyero, Ayano Sakai, Yury Patskovsky, Vladimir N. Malashkevich, Alexander A. Fedorov, Jeffrey B. Bonanno, Elena V. Fedorov,
Rafael Toro, Rakhi Agarwal, Chenxi Wang, Nicole D.S. Ozerova, Wen Shan Yew, J. Michael Sauder, Subramanyam Swaminathan, Stephen K.
Burley, Steven C. Almo and MARGARET E. GLASNER, Grant A-1758, (Texas A&M University), “Loss of Quaternary Structure is Assoicated
with Rapid Sequence Divergence in the OSBS Family”, Proceedings of the National Academy of Sciences, 111, 8535-8540, (2014).
46433.
Andrew W. McMillan, Mariana S. Lopez, Mingzhao Zhu, Benjamin C. Morse, In-Cheol Yeo, Jaleesia Amos, Ken Hull, Daniel Romo and
MARGARET E. GLASNER, Grant A-1758, (Texas A&M University), “Role of an Active Site Loop in the Promiscuous Activities of
Amycolatopsis sp. T-1-60 NSAR/OSBS”, Biochemistry, 53, 4434-4444, (2014).
46434.
Santosh Koirala, Patrick Mears, Martin Sim, IDO GOLDING, Grant Q-1759, (Baylor College of Medicine), Yann R. Chemla, Phillip D. Aldridge
and Christopher V. Rao, “A Nutrient-Tunable Bistable Switch Controls Motility in Salmonella enterica Serovar Typhimurium”, mBio, 5, e0161114(1-11), (2014).
46435.
Alasdair J.E. Gordon, Dominik Satory, Mengyu Wang, Jennifer A. Halliday, IDO GOLDING, Grant Q-1759, (Baylor College of Medicine) and
Christophe Herman, “Removal of 8-oxo-GTP by MutT Hydrolase is Not a Major Contributor to Transcriptional Fidelity”, Nucleic Acids Research,
42, 12015-12026, (2014).
46436.
Jingyi Fei, Digvijay Singh, Qiucen Zhang, Seongjin Park, Divya Balasubramanian, IDO GOLDING, Grant Q-1759, (Baylor College of
Medicine), Carin K. Vanderpool and Taekjip Ha, “Determination of in vivo Target Search Kinetics of Regulatory Noncoding RNA”, Science, 347,
1371-1374, (2015).
46437.
Heng Xu, Leonardo A. Sepúlveda, Lauren Figard, Anna Marie Sokac and IDO GOLDING, Grant Q-1759, (Baylor College of Medicine),
“Combining Protein and mRNA Quantification to Decipher Transcriptional Regulation”, Nature Methods, DOI: 10.1038/nmeth.3446, (2015).
46438.
Alexander T. Piala, John M. Humphreys and ELIZABETH J. GOLDSMITH, Grant I-1128, (The University of Texas Southwestern Medical
Center), “MAP Kinase Modules: The Excursion Model and the Steps that Count”, Biophysical Journal, 107, 2006-2015, (2014).
146
46439.
Dan Sun, Yue Shen, Wang Zhang, Ling Yu, Ziqi Yi, Wei Yin, Duo Wang, Yunhui Huang, Jie Wang, Deli Wang and JOHN B. GOODENOUGH,
Grant F-1066, (The University of Texas at Austin), “A Solution-Phase Bifunctional Catalyst for Lithium−Oxygen Batteries”, Journal of the
46440.
Sang-Hoon Song, José Antonio Alonso, Jin-Guang Cheng and JOHN B. GOODENOUGH, Grant F-1066, (The University of Texas at Austin),
“Magnetic Phase Transformation Induced by Electrochemical Lithium Intercalation in Li1+xEuTiO4 and Li2+2xEu2Ti3O10 (0<x<1) Compounds”,
Journal of Solid State Electrochemistry, 18, 2047-2060, (2014).
46441.
Yuming Chen, Xiaoyan Li, Kyu-Sung Park, Jianhe Hong, Jie Song, Limin Zhou, Yiu-Wing Mai, Haitao Huang and JOHN B. GOODENOUGH,
Grant F-1066, (The University of Texas at Austin), “Sulfur Encapsulated in Porous Hollow CNTs@CNFs for High-Performance Lithium−Sulfur
Batteries”, Journal of Material Chemistry A, 2, 10126-10130, (2014).
46442.
Kyusung Park, Joon Hee Cho, Kadhiravan Shanmuganathan, Jie Song Jing Peng, Mallory Gobet, Steven Greenbaum, Christopher J. Ellison and
JOHN B. GOODENOUGH, Grant F-1066, (The University of Texas at Austin), “New Battery Strategies with a Polymer/Al2O3 Separator”,
Journal of Power Sources, 263, 52-58, (2014).
46443.
Daiwei Zhang, Yufeng Song, Zhenzhen Du, Long Wang, Yutao Li and JOHN B. GOODENOUGH, Grant F-1066, (The University of Texas at
Austin), “Active LaNi1−xFexO3 Bifunctional Catalysts for Air Cathodes in Alkaline Media”, Journal of Materials Chemistry A, 3, 9421-9426,
(2015).
46444.
Jinguang Cheng, K. E. Kweon, S. A. Larregola, Yang Ding, Y. Shirako, L. G. Marshall, Z.-Y. Li, X. Li, António M. dos Santos, M. R. Suchomel,
K. Matsubayashi, Y. Uwatoko, G. S. Hwang, JOHN B. GOODENOUGH, Grant F-1066, (The University of Texas at Austin) and J.-S. Zhou,
“Charge Disproportionation and the Pressure-Induced Insulator−Metal Transition in Cubic Perovskite PbCrO 3”, Proceedings of the National
Academy of Sciences, 112, 1670-1674, (2015).
46445.
Asha Gupta, Preetam Singh, Hugo Celio, C. Buddie Mullins and JOHN B. GOODENOUGH, Grant F-1066, (The University of Texas at Austin),
“Conditions for TaIV−TaIV Bonding in Trirutile LixMTa2O6”, Inroganic Chemistry, 54, 2009-2016, (2015).
46446.
Hongcai Gao, Bingkun Guo, Jie Song, Kyusung Park and JOHN B. GOODENOUGH, Grant F-1066, (The University of Texas at Austin), “A
Composite Gel−Polymer/Glass−Fiber Electrolyte for Sodium-Ion Batteries”, Advanced Energy Materials, 1402235(1-8), (2015).
46447.
JOHN B. GOODENOUGH, Grant F-1066, (The University of Texas at Austin) and Jianshi Zhou, “Varied Roles of Pb in Transition-Metal
PbMO3 Perovskites (M = Ti, V, Cr, Mn, Fe, Ni, Ru)”, Science and Technology of Advanced Materials, 16, 036003(1-11), (2015).
46448.
Paulina Gonzalez, Viviana C.P. da Costa, Kimberly Hyde, Qiong Wu, Onofrio Annunziata, Josep Rizo, Giridhar Akkaraju and KAYLA N.
GREEN, Grant P-1760, (Texas Christian University), “Bimodal-Hybrid Heterocyclic Amine Targeting Oxidative Pathways and Copper MisRegualtion in Alzheimer’s Disease”, Metallomics, 6, 2072-2082, (2014).
46449.
J. Hunter Scarborough, Paulina Gonzalez, Sean Rodich and KAYLA N. GREEN, Grant P-1760, (Texas Christian University), “Synthetic
Methodology for Aysmmetric Ferrocene Derived Bio-Conjugate Systems via Solid Phase Resin-Based Methodology”, Journal of Visualized
Experiments, 97, e52399(1-7), (2015).
46450.
J. Hunter Scarborough, Kara Brusoski, Samantha Brewer, Sean Rodich, Kevin S. Chatley, Trang Nguyen and KAYLA N. GREEN, Grant P-1760,
(Texas Christian University), “Development of Low Molecular Weight Ferrocene−Biotin Bioconjugates as Electrochemcial Sensors”,
Organometallics, 34, 918-925, (2015).
46451.
Mirko Luković, Fabio Vanni, Adam Svenkeson and PAOLO GRIGOLINI, Grant B-1577, (University of North Texas), “Transmission of
Information at Criticality”, Physica A, 416, 430-438, (2014).
46452.
M. T. Beig, A. Svenkeson, M. Bologna, B. J. West and PAOLO GRIGOLINI, Grant B-1577, (University of North Texas), “Critical Slowing
Down in Networks Generating Temporal Complexity”, Physical Review E, 91, 012907(1-7), (2015).
46453.
M. Bologna, M. T. Beig, A. Svenkeson, PAOLO GRIGOLINI, Grant B-1577, (University of North Texas) and B. J. West, “Spectral
Decomposition of a Fokker−Planck Equation at Criticality”, Journal of Statistical Physics, DOI: 10.1007/s10955-015-1262-5, (2015).
46454.
Mauro Bologna, Adam Svenkeson, Bruce J. West and PAOLO GRIGOLINI, Grant B-1577, (University of North Texas), “Diffusion in
Heterogeneous Media: An Iterative Scheme for Finding Approximate Solutions to Fractional Differential Equations with Time-Dependent
Coefficients”, Journal of Computional Physics, 293, 297-311, (2015).
46455.
Javad Usefie Mafahim, David Lambert, Marzieh Zare and PAOLO GRIGOLINI, Grant B-1577, (University of North Texas), “Complexity
Matching in Neural Networks”, New Journal of Physics, 17, 015003(1-17), (2015).
46456.
B. J. West, M. Turalska and PAOLO GRIGOLINI, Grant B-1577, (University of North Texas), “Franctional Calculus Ties the Microscopic and
Macroscopic Scales of Complex Network Dynamics”, New Journal of Physics, 17, 045009(1-13), (2015).
147
46457.
PAOLO GRIGOLINI, Grant B-1577, (University of North Texas), Nicola Piccinini, Adam Svenkeson Pensri Pramukkul, David Lambert and
Bruce J. West, “From Neural and Social Cooperation to the Global Emergence of Cognition”, Frontiers in Bioengineering and Biotechnology, 3, 115, (2015).
46458.
Wenlin Li, Lisa N. Kinch, P. Andrew Karplus and NICK V. GRISHIN, Grant I-1505, (The University of Texas Southwestern Medical Center),
“ChSeq: A Database of Chameleon Sequences”, Protein Science, 24, 1075-1086, (2015).
46459.
Hua Cheng, Yuxing Liao, R. Dustin Schaeffer and NICK V. GRISHIN, Grant I-1505, (The University of Texas Southwestern Medical Center),
“Manual Classification Strategies in the ECOD Database”, Proteins, 83, 1238-1251, (2015).
46460.
Hua Cheng, R. Dustin Schaeffer, Yuxing Liao, Lisa N. Kinch, Jimin Pei, Shuoyong Shi, Bong-Hyun Kim and NICK V. GRISHIN, Grant I-1505,
(The University of Texas Southwestern Medical Center), “ECOD: An Evolutionary Classification of Protein Domains”, PLoS Computational
Biology, 10, e1003926(1-18), (2014).
46461.
Yuxing Liao, Jimin Pei, Hua Cheng and NICK V. GRISHIN, Grant I-1505, (The University of Texas Southwestern Medical Center), “An
Ancient Autoproteolytic Domain Found in GAIN, ZU5 and Nucleoporin98”, Journal of Molecular Biology, 426, 3935-3945, (2014).
46462.
Jeremy Semeiks, Dominika Borek, Zbyszek Otwinowski and NICK V. GRISHIN, Grant I-1505, (The University of Texas Southwestern Medical
Center), “Comparative Genome Sequencing Reveals Chemotype-Specific Gene Clusters in the Toxigenic Black Mold Stachybotrys”, BMC
Genomics, 15, 590(1-16), (2014).
46463.
T. Thao Tran, Melissa Gooch, Bernd Lorenz, Alexander P. Litvinchuk, Maurice G. Sorolla II, Jakoah Brgoch, Paul C.W. Chu and ARNOLD M.
GULOY, Grant E-1297, (University of Houston), “Nb2O2F3: A Reduced Niobium (III/IV) Oxyfluoride with a Complex Structural, Magnetic and
Electronic Phase Transition”, Journal of the American Chemical Society, 137, 636-639, (2015).
46464.
Bing Lv, BenMaan I. Jawdat, Zheng Wu, Maurice Sorolla II, Melissa Gooch, Kui Zhao, Liangzi Deng, Yu-Yi Xue, Bernd Lorenz, ARNOLD M.
GULOY, Grant E-1297, (University of Houston) and Ching-Wu Chu, “Systhesis, Structure and Superconductivity in the New-Structure-Type
Compound: SrPt6P2”, Inorganic Chemistry, 54, 1049-1054, (2015).
46465.
Yaoguang Rong, Zhongjia Tang, Yufeng Zhao, Xin Zhong, Swaminathan Venkatesan, Harrison Graham, Matthew Patton, Yan Jing, ARNOLD M.
GULOY, Grant E-1297, (University of Houston) and Yan Yao, “Solvent Engineering Towards Controlled Grain Growth in Perovskite Planar
Heterojunction Solar Cells”, Nanoscale, 7, 10595-10599, (2015).
46466.
Nathaniel J. Hogan, Alexander S. Urban, Ciceron Ayala-Orozco, Alberto Pimpinelli, Peter Nordlander and NAOMI J. HALAS, Grant C-1220,
(Rice University), “Nanoparticles Heat Through Light Localization”, Nano Letters, 14, 4640-4645, (2014).
46467.
Yimin Kang, Sina Najmaei, Zheng Liu, Yanjun Bao, Yumin Wang, Xing Zhu, NAOMI J. HALAS, Grant C-1220, (Rice University), Peter
Nordlander, Pulickel M. Ajayan, Jun Lou and Zheyu Fang, “Plasmonic Hot Electron Induced Structural Phase Transition in a MoS2 Monolayer”,
Advanced Materials, 26, 6467-6471, (2014).
46468.
Sidong Lei, Ali Sobhani, Fangfang Wen, Antony George, Qizhong Wang, Yihan Huang, Pei Dong, Bo Li, Sina Najmaei, James Bellah, Guatam
Gupta, Aditya D. Mohite, Liehui Ge, Jun Lou, NAOMI J. HALAS, Grant C-1220, (Rice University), Robert Vajtai and Pulickel Ajayan, “Ternary
Culn7Se11: Towards Ultra-Thin Layered Photodectectors and Photovoltaic Devices”, Advanced Materials, 26, 7666-7672, (2014).
46469.
Jana Olson, Alejandro Manjavacas, Lifei Liu, Wei-Shun Chang, Benjamin Foerster, Nicholas S. King, Mark W. Knight, Peter Nordlander, NAOMI
J. HALAS, Grant C-1220, (Rice University) and Stephan Link, “Vivid, Full-Color Aluminum Plasmonic Pixels”, Proceedings of the National
46470.
Christyn A. Thibodeaux, Vikram Kulkarni, Wei-Shun Chang, Oara Neumann, Yang Cao, Bruce Brinson, Ciceron Ayala-Orozco, Chih-Wei Chen,
Emilia Morosan, Stephan Link, Peter Nordlander and NAOMI J. HALAS, Grant C-1220, (Rice University), “Impurity-Induced Plasmon
Damping in Individual Cobalt-Doped Hollow Au Nanoshells”, The Journal of Physical Chemistry B, 118, 14056-14061, (2014).
46471.
Bob Y. Zheng, Yumin Wang, Peter Nordlander and NAOMI J. HALAS, Grant C-1220, (Rice University), “Color-Selective and CMOSCompatible Photodetection Based on Aluminum Plasmonics”, Advanced Materials, 26, 6318-6323, (2014).
46472.
Mark L. Brongersma, NAOMI J. HALAS, Grant C-1220, (Rice University) and Peter Nordlander, “Plasmon-Induced Hot Carrier Science and
Technology”, Nature Nanotechnology, 10, 25-34, (2015).
46473.
Lisa V. Brown, Xiao Yang, Ke Zhao, Bob Y. Zheng, Peter Nordlander and NAOMI J. HALAS, Grant C-1220, (Rice University), “Fan-Shaped
Gold Nanoantennas Above Reflective Substrates for Surface-Enhanced Infrared Absorption (SEIRA)”, Nano Letters, 15, 1272-1280, (2015).
46474.
Wei-Shun Chang, Fangfang Wen, Debadi Chakraborty, Man-Nung Su, Yue Zhang, Bo Shuang, Peter Nordlander, John E. Sader, NAOMI J.
HALAS, Grant C-1220, (Rice University) and Stephan Link, “Tuning the Acoustic Frequency of a Gold Nanodisk Through its Adhesion Layer”,
Nature Communications, 6, 7022(1-8), (2015).
148
46475.
Jared K. Day, Nicolas Large, Peter Nordlander and NAOMI J. HALAS, Grant C-1220, (Rice University), “Standing Wave Plasmon Modes
46476.
Samuel Gottheim, Hui Zhang, Alexander O. Govorov and NAOMI J. HALAS, Grant C-1220, (Rice University), “Fractal Nanoparticle
Interact in an Antenna-Coupled Nanowire”, Nano Letters, 15, 1324-1330, (2015).
Plasmonics: The Cayley Tree”, ACS Nano, 9, 3284-3292, (2015).
46477.
Sidong Lei, Fangfang Wen, Liehui Ge, Sina Najmaei, Antony George, Yongji Gong, Weilu Gao, Zehua Jin, Bo Li, Jun Lou, Junichiro Kono,
Robert Vajtai, Pulickel Ajayan and NAOMI J. HALAS, Grant C-1220, (Rice University), “An Atomically Layered InSe Avalanche
Photodetector”, Nano Letters, 15, 3048-3055, (2015).
46478.
Sidong Lei, Fangfang Wen, Bo Li, Qizhong Wang, Yihan Huang, Yongji Gong, Yongmin He, Pei Dong, James Bellah, Antony George, Liehui Ge,
Jun Lou, NAOMI J. HALAS, Grant C-1220, (Rice University), Robert Vajtai and Pulickel M. Ajayan, “Optoelectronic Memory Using TwoDimensional Materials”, Nano Letters, 15, 259-265, (2015).
46479.
Michael J. McClain, Andrea E. Schlather, Emilie Ringe, Nicholas S. King, Lifei Liu, Alejandro Manjavacas, Mark W. Knight, Ish Kumar, Kenton
H. Whitemire, Henry O. Everitt, Peter Nordlander and NAOMI J. HALAS, Grant C-1220, (Rice University), “Aluminum Nanocrystals”, Nano
Letters, 15, 2751-2755, (2015).
46480.
Fangfang Wen, Yue Zhang, Samuel Gottheim, Nicholas S. King, Yu Zhang, Peter Nordlander and NAOMI J. HALAS, Grant C-1220, (Rice
University), “Charge Transfer Plasmons: Optical Frequency Conductances and Tunable Infrared Resonances”, ACS Nano, 9, 6428-6435, (2015).
46481.
Bob Y. Zheng, Hangqi Zhao, Alejandro Manjavacas, Michael McClain, Peter Nordlander and NAOMI J. HALAS, Grant C-1220, (Rice
University), “Distinguishing between Plasmon-Induced and Photoexcited Carriers in a Device Geometry”, Nature Communications, 6, 7797(1-7),
(2015).
46482.
T. Thao Tran, P. SHIV HALASYAMANI, Grant E-1457, (University of Houston) and James M. Rondinelli, “Role of Acentric Displacements on
the Crystal Structure and Second-Harmonic Generating Properties of RbPbCO3F and CsPbCO3F”, Inorganic Chemistry, 53, 6241-6251, (2014).
46483.
Antonio Cammarata, Weiguo Zhang, P. SHIV HALASYAMANI, Grant E-1457, (University of Houston) and James M. Rondinelli, “Microscopic
Origins of Optical Second Harmonic Generation in Noncentrosymmetric −Nonpolar Materials”, Chemistry of Materials, 26, 5773-5781, (2014).
46484.
Midori Amano Patino, Thomas Smith, Weiguo Zhang, P. SHIV HALASYAMANI, Grant E-1457, (University of Houston) and Michael A.
Hayward, “Cation Exchange in a 3D Perovskite−Synthesis of Ni0.5TaO3”, Inorganic Chemistry, 53, 8020-8024, (2014).
46485.
Michael Holland, Martin D. Donakowski, Eric A. Pozzi, Andrew M. Rasmussen, Thanh Thao Tran, Shannon E. Pease-Dodson, P. SHIV
HALASYAMANI, Grant E-1457, (University of Houston), Tamar Seideman, Richard P. Van Duyne and Kenneth R. Poeppelmeier, “Polar
Alignment of Ʌ-Shaped Basic Building Units within Transition Metal Oxide Fluoride Materials”, Inorganic Chemistry, 53, 221-228, (2014).
46486.
Martin D. Donakowski, Romain Gautier, Hongcheng Lu, T. Thao Tran, Jacqueline R. Cantwell, P. SHIV HALASYAMANI, Grant E-1457,
(University of Houston) and Kenneth R. Poeppelmeier, “Syntheses of Two Vanadium
−Fluoride
Oxide Materials That Differ in Phase
Matchability”, Inorganic Chemsitry, 54, 765-772, (2015).
46487.
Pranab Mandal, Alicia Manjón-Sanz, Alex J. Corkett, Tim P. Comyn, Karl Dawson, Timothy Stevenson, James Bennett, Leonard F. Henrichs,
Andrew J. Bell, Eiji Nishibori, Masaki Takata, Marco Zanella, Michelle R. Dolgos, Umut Adem, Xinming Wan, Michael J. Pitcher, Simon Romani,
T. Thao Tran, P. SHIV HALASYAMANI, Grant E-1457, (University of Houston), John B. Claridge and Matthew J. Rosseinsky, “Morphotropic
Phase Boundary in the Pb-Free (1 – x)BiTi3/8Fe2/8Mg3/8O3−xCaTiO3 System: Tetragonal Polarization and Enhanced Electromechanical Properties”,
Advanced Materials, 27, 2883-2889, (2015).
46488.
Yeong Hun Kim, T. Thao Tran, P. SHIV HALASYAMANI, Grant E-1457, (University of Houston) and Kang Min Ok, “Macroscopic Polarity
Control with Alkali Metal Cation Size and Coordination Environment in a Series of Tin Iodates”, Inorganic Chemistry Frontiers, 2, 361-368,
(2015).
46489.
Zhenggang Xu and MICHAEL B. HALL, Grant A-0648, (Texas A&M University), “Computational Study of the Cycloaddition Reactivity of the
Osmium Silylyne”, Inorganica Chimica Acta, 422, 40-46, (2014).
46490.
Dehua Zheng, Ning Wang, Mei Wang, Shengda Ding, Chengbing Ma, Marcetta Y. Darensbourg, MICHAEL B. HALL, Grant A-0648, (Texas
A&M University) and Licheng Sun, “Intramolecular Iron-Mediated C−H Bond Heterolysis with an Assist of Pendant Base in a [FeFe] Hydrogenase Model”, Journal of the American Chemical Society, 136, 16817-16823, (2014).
46491.
Caiping Liu, Tianbiao Liu and MICHAEL B. HALL, Grant A-0648, (Texas A&M University), “Influence of the Density Functional and Basis
Set on the Relative Stabilities of Oxygenated Isomers of Diiron Models for the Active Site of [FeFe]-Hydrogenase”, Journal of Chemical Theory
and Computation, 11, 205-214, (2015).
149
46492.
Richard D. Adams, William C. Pearl, Jr., Yuen Onn Wong, MICHAEL B. HALL, Grant A-0648, (Texas A&M University) and Justin R.
Walensky, “Host−Guest Behavior of a Heavy -Atom Heterocycle Re4(CO)16(μ-SbPh2)2(μ-H)2 Obtained from a Palladium-Assisted Ring Opening
Dimerization of Re2(CO)8(μ-SbPh2)(μ-H)”, Inorganic Chemistry, DOI: 10.1021/acs.inorgchem.5b00080, (2015).
46493.
Ryan D. Bethel, Danielle J. Crouthers, Chung-Hung Hsieh, Jason A. Denny, MICHAEL B. HALL, Grant A-0648, (Texas A&M University) and
Marcetta Y. Darensbourg, “Regioselectivity in Ligand Substitution Reactions of Diiron Complexes Governed by Nucleophilic and Electrophilic
Ligand Properties”, Inorganic Chemistry, DOI: 10.1021/acs.inorgchem.5b00072, (2015).
46494.
JOHN C. HARDY, Grant A-1397, (Texas A&M University) and I. S. Towner, “The Measurement and Interpretation of Superallowed 0+ → 0+
Nuclear β Decay”, Journal of Physics G: Nuclear and Particle Physics, 41, 114004(1-29), (2014).
46495.
N. Nica, JOHN C. HARDY, Grant A-1397, (Texas A&M University) and V. E. Iacob, “Further Test of Internal-Conversion Theory with a
Measurement in 119Sn”, Nuclear Data Sheets, 120, 91-94, (2014).
46496.
P. D. Shidling, D. Melconian, S. Behling, B. Fenker, JOHN C. HARDY, Grant A-1397, (Texas A&M University), V. E. Iacob, E. McCleskey ,
M. McCleskey, M. Mehlman, H. I. Park and B. T. Roeder, “Precision Half-Life Measurement of the β+ Decay of 37K”, Physical Review C, 90,
032501(1-5), (2014).
46497.
I. S. Towner and JOHN C. HARDY, Grant A-1397, (Texas A&M University), “Parametrization of the Statistical Rate Function for Select
Superallowed Transitions”, Physical Review C, 91, 015501(1-5), (2015).
46498.
JOHN C. HARDY, Grant A-1397, (Texas A&M University) and I. S. Towner, “Superallowed 0+ → 0+ Nuclear β Decays: 2014 Critical Survey,
with Precise Results for Vud and CKM Unitarity”, Physical Review C, 91, 025501(1-27), (2015).
46499.
H. I. Park, JOHN C. HARDY, Grant A-1397, (Texas A&M University), V. E. Iacob, M. Bencomo, L. Chen, V. Horvat, N. Nica, B. T. Roeder, E.
McCleskey, R. E. Tribble and I. S. Towner, “Precise Measurement of Branching Ratios in the β Decay of 38Ca”, Physical Review C, 92, 015502(113), (2015).
46500.
Wonyoung Choi, Sooin Jang and RASIKA M. HARSHEY, Grant F-1811, (The University of Texas at Austin), “Mu Transpososome and
RecBCD Nuclease Collaborate in the Repair of Simple Mu Insertions”, Proceedings of the National Academy of Sciences, 111, 14112-14117,
(2014).
46501.
Wonyoung Choi, Rudra P. Saha, Sooin Jang and RASIKA M. HARSHEY, Grant F-1811, (The University of Texas at Austin), “Controlling DNA
Degradation from a Distance: A New Role for the Mu Transposition Enhancer”, Molecular Microbiology, 94, 595-608, (2014).
46502.
Jaemin Lee, Arthur F. Monzingo, Adrain T. Keatinge-Clay and RASIKA M. HARSHEY, Grant F-1811, (The University of Texas at Austin),
“Structure of Salmonella FIhE, Conserved Member of a Flagellar Type III Secretion Operon”, Journal of Molecular Biology, 427, 1254-1262,
(2015).
46503.
Jonathan D. Partridge, Vincent Nieto and RASIKA M. HARSHEY, Grant F-1811, (The University of Texas at Austin), “A New Player at the
Flagellar Motor: FliL Controls Both Motor Output and Bias”, mBio, 6, e02367(1-11), (2015).
46504.
RASIKA M. HARSHEY, Grant F-1811, (The University of Texas at Austin), “Transposable Phage Mu”, Mobile DNA, 3rd Edition, 3, DOI:
10.1128/microbiolspec.MDNA3-0007, (2014).
46505.
David R. Nanyes, Sarah E. Junco, Alexander B. Taylor, Angela K. Robinson, Nicolle L. Patterson, Ambika Shivarajpur, Jonathan Halloran, Seth
M. Hale, Yogeet Kaur, PETER J. HART, Grant AQ-1399, (The University of Texas Health Science Center at San Antonio) and Chongwoo A.
Kim, “Multiple Polymer Architectures of Human Polyhomeotic Homolog 3 Sterile Alpha Motif”, Proteins, 82, 2823-2830, (2014).
46506.
Thirumalai R. Kannan, Manickam Krishnan, Kumaraguruparan Ramasamy, Argentina Becker, Olga N. Pakhomova, PETER J. HART, Grant
AQ-1399, (The University of Texas Health Science Center at San Antonio) and Joel B. Baseman, “Functional Mapping of Community-Acquired
Respiratory Distress Syndrome (CARDS) Toxin of Mycoplasma pneumoniae Defines Regions with ADP-Ribosyltransferase, Vacuolating and
Receptor-Binding Activities”, Molecular Microbiology, 93, 568-581, (2014).
46507.
Eric J. Montemayor, Adam Katolik, Nathaniel E. Clark, Alexander B. Taylor, Jonathan P. Schuermann, D. Joshua Combs, Richard Johnsson,
Stephen P. Holloway, Scott W. Stevens, Masad J. Damha and PETER J. HART, Grant AQ-1399, (The University of Texas Health Science
Center at San Antonio), “Structural Basis of Lariat RNA Recognition by the Intron Debranching Enzyme Dbr1”, Nucleic Acids Research, 42,
10845-10855, (2014).
46508.
Timothy P. Spicer, Jianwen Jiang, Alexander B. Taylor, Jun Yong Choi, PETER J. HART, Grant AQ-1399, (The University of Texas Health
Science Center at San Antonio), William R. Roush, Gregg B. Fields, Peter S. Hodder and Dmitriy Minond, “Characterization of Selective ExositeBinding Inhibitors of Matrix Metalloproteinase 13 That Prevent Articular Cartilage Degradation in Vitro”, Journal of Medicinal Chemistry, 57,
9598-9611, (2014).
150
46509.
Argentina Becker, T. R. Kannan, Alexander B. Taylor, Olga N. Pakhomova, Yanfeng Zhang, Sudha R. Somarajan, Ahmad Galaleldeen, Stephen P.
Holloway, Joel B. Baseman and PETER J. HART, Grant AQ-1399, (The University of Texas Health Science Center at San Antonio), “Structure
of CARDS Toxin, A Unique ADP-Ribosylating and Vacuolating Cytotoxin from Mycoplasma pneumoniae”, Proceedings of the National Academy
of Sciences, 112, 5165-5170, (2015).
46510.
Biplap Sarkar, Lesley E.R. O’Leary and JEFFREY D. HARTGERINK, Grant C-1557, (Rice University), “Self-Assembly of Fiber-Forming
Collagen Mimetic Peptides Controlled by Triple-Helical Nucleation”, Journal of the American Chemical Society, 136, 14417-14424, (2014).
46511.
Amanda M. Acevedo-Jake, Abhishek A. Jalan and JEFFREY D. HARTGERINK, Grant C-1557, (Rice University), “Comparative NMR
Analysis of Collagen Triple Helix Organization from N- to C-Termini”, Biomacromolecules, 16, 145-155, (2015).
46512.
Vivek A. Kumar, Nichole L. Taylor, Siyu Shi, Navindee C. Wickremasinghe, Rena N. D’Souza and JEFFREY D. HARTGERINK, Grant C1557, (Rice University), “Self-Assembling Multidomain Peptide Tailor Biological Responses Through Biphasic Release”, Biomaterials, 52, 71-78,
(2015).
46513.
Vivek A. Kumar, Nichole L. Taylor, Siyu Shi, Benjamin K. Wang, Abhishek A. Jalan, Marci K. Kang, Navindee C. Wickremasinghe and
JEFFREY D. HARTGERINK, Grant C-1557, (Rice University), “Highly Angiogenic Peptide Nanofibers”, ACS Nano, 9, 860-868, (2015).
46514.
Vivek A. Kumar, Siyu Shi, Benjamin K. Wang, I-Che Li, Abhishek A. Jalan, Biplab Sarkar, Navindee C. Wickremasinghe and JEFFREY D.
HARTGERINK, Grant C-1557, (Rice University), “Drug-Triggered and Cross-Linked Self-Assembling Nanofibrous Hydrogels”, Journal of the
46515.
Paul R. Abel, Meredith G. Fields, ADAM HELLER, Grant F-1131, (The University of Texas at Austin) and C. Buddie Mullins, “Tin −Germanium
Alloys as Anode Materials for Sodium-Ion Batteries”, ACS APL Materials and Interfaces, 6, 15860-15867, (2014).
46516.
Paul R. Abel, Kyle C. Klavetter, ADAM HELLER, Grant F-1131, (The University of Texas at Austin) and C. Buddie Mullins, “Thin
Nanocolumnar Ge0.9Se0.1 Films are Rapidly Lithiated/Delithiated”, The Journal of Physical Chemistry C, 118, 17407-17412, (2014).
46517.
Paul R. Abel, Kyle C. Klavetter, Karalee Jarvis, ADAM HELLER, Grant F-1131, (The University of Texas at Austin) and C. Buddie Mullins,
“Sub-Stoichiometric Germanium Sulfide Thin-Films as a High-Rate Lithium Storage Material”, Journal of Materials Chemistry A. 2, 19011-19018,
(2014).
46518.
Hoang X. Dang, Yong-Mao Lin, Kyle C. Klavetter, Trevor H. Cell, ADAM HELLER, Grant F-1131, (The University of Texas at Austin) and C.
Buddie Mullins, “Lithium Insertion/Deinsertion Characteristics of Nanostructured Amorphous Tantalum Oxide Thin Films”, ChemElectroChem, 1,
158-164, (2014).
46519.
Kyle C. Klavetter, Stephany Garcia, Naween Dahal, Jonathan L. Snider, J. Pedro de Souza, Trevor H. Cell, Mark A. Cassara, ADAM HELLER,
Grant F-1131, (The University of Texas at Austin), Simon M. Humphrey and C. Buddie Mullins, “Li- and Na-Reduction Products of Meso-Co3O4
Form High-Rate, Stably Cycling Battery Anode Materials”, Journal of Materials Chemistry A, 2, 14209-14221, (2014).
46520.
Kyle C. Klavetter, Jonathan L. Snider, J. Pedro de Souza, Han Tu, Trevor H. Cell, Joon Hee Cho, Chirstopher J. Ellison, ADAM HELLER, Grant
F-1131, (The University of Texas at Austin) and C. Buddie Mullins, “A Free-Standing, Flexible Lithium-Ion Anode Formed from an Air-Dried
Slurry Cast of High Tap Density SnO2, CMC Polymer Binder and Super-P Li”, Journal of Materials Chemistry A, 2, 14459-14467, (2014).
46521.
Hoang X. Dang, Kyle C. Klavetter, Melissa L. Meyerson, ADAM HELLER, Grant F-1131, (The University of Texas at Austin) and C. Buddie
Mullins, “Tin Microparticles for a Lithium Ion Battery Anode with Enhanced Cycling Stability and Efficiency Derived from Se-Doping”, Journal
of Materials Chemistry A, 3, 13500-13506, (2015).
46522.
Kyle C. Klavetter, J. Pedro de Souza, ADAM HELLER, Grant F-1131, (The University of Texas at Austin) and C. Buddie Mullins, “High Tap
Density Microparticles of Selenium-Doped Germanium as a High Efficiency, Stable Cycling Lithium-Ion Battery Anode Material”, Journal of
Materials Chemistry A, 3, 5829-5834, (2015).
46523.
Sean M. Wood, Emily J. Powell, ADAM HELLER, Grant F-1131, (The University of Texas at Austin) and C. Buddie Mullins, “Lithiation and
Delithiation of Lead Sulfide (PbS)”, Journal of The Electrochemical Society, 162, A1182-A1185, (2015).
46524.
Gregory M. Mullen, Liang Zhang, Edward J. Evans, Jr., Ting Yan, GRAEME HENKELMAN, Grant F-1841, (The University of Texas at
Austin) and C. Buddie Mullins, “Oxygen and Hydroxyl Species Induce Multiple Reaction Pathways for the Partial Oxidation of Allyl Alcohol on
Gold”, Journal of the American Chemical Society, 136, 6489-6498, (2014).
46525.
Saumel T. Chill, Matthew Welborn, Rye Terrell, Liang Zhang, Jean-Claude Berthet, Andreas Pedersen, Hannes Jónsson and GRAEME
HENKELMAN, Grant F-1841, (The University of Texas at Austin), “EON: Software for Long Time Simulations of Atomic Scale Systems”,
Modelling and Simulation in Materials Science and Engineering, 22, 055002(1-16), (2014).
151
46526.
Penghao Xiao, Daniel Sheppard, Jutta Rogal and GRAEME HENKELMAN, Grant F-1841, (The University of Texas at Austin), “Solid-State
Dimer Method for Calculating Solid-Solid Phase Transitions”, The Journal of Chemical Physics, 140, 174104(1-6), (2014).
46527.
Juliana Duncan, Qiliang Wu, Keith Promislow and GRAEME HENKELMAN, Grant F-1841, (The University of Texas at Austin), “Biased
Gradient Squared Descent Saddle Point Finding Method”, The Journal of Chemical Physics, 140, 194102(1-7), (2014).
46528.
Maowen Xu, Penghao Xiao, Shannon Stauffer, Jie Song, GRAEME HENKELMAN, Grant F-1841, (The University of Texas at Austin) and John
B. Goodenough, “Theoretical and Experimental Study of Vanadium-Based Fluorophosphate Cathodes for Rechargeable Batteries”, Chemistry of
Materials, 26, 3089-3097, (2014).
46529.
Samuel T. Chill and GRAEME HENKELMAN, Grant F-1841, (The University of Texas at Austin), “Molecular Dynamics Saddle Search
46530.
Onise Sharia, Jeffrey Holzgrafe, Nayoung Park and GRAEME HENKELMAN, Grant F-1841, (The University of Texas at Austin), “Rare Event
Adaptive Kinetic Monte Carlo”, The Journal of Chemical Physics, 140, 214110(1-7), (2014).
Molecular Dynamics Simulations of Plasma Induced Surface Ablation”, The Journal of Chemical Physics, 141, 074706(1-7), (2014).
46531.
Zhiyao Duan and GRAEME HENKELMAN, Grant F-1841, (The University of Texas at Austin), “CO Oxidation on the Pd(111) Surface”, ACS
Catalysis, 4, 3435-3443, (2014).
46532.
Penghao Xiao, Qiliang Wu and GRAEME HENKELMAN, Grant F-1841, (The University of Texas at Austin), “Basin Constrained κ-Dimer
Method for Saddle Point Finding”, The Journal of Chemical Physics, 141, 164111(1-8), (2014).
46533.
Stephany Garćia, Liang Zhang, Graham W. Piburn, GRAEME HENKELMAN, Grant F-1841, (The University of Texas at Austin) and Simon M.
Humphrey, “Microwave Synthesis of Classically Immiscible Rhodium
−Silver and Rhodium−Gold Alloy Nanoparticles:
Highly Active
Hydrogenation Catalysts”, ACS Nano, 8, 11512-11521, (2014).
46534.
Samuel T. Chill, Jacob Stevenson, Victor Ruehle, Cheng Shang, Penghao Xiao, James D. Farrell, David J. Wales and GRAEME HENKELMAN,
Grant F-1841, (The University of Texas at Austin), “Benchmarks for Characterization of Minima, Transition States and Pathways in Atomic,
Molecular and Condensed Matter Systems”, Journal of Chemical Theory and Computation, 10, 5476-5482, (2014).
46535.
Gregory M. Mullen, Liang Zhang, Edward J. Evans, Jr., Ting Yan, GRAEME HENKELMAN, Grant F-1841, (The University of Texas at
Austin) and C. Buddie Mullins, “Control of Selectivity in Allylic Alcohol Oxidation on Gold Surfaces: The Role of Oxygen Adatoms and
Hydroxyl Species”, Physical Chemistry Chemical Physics, 17, 4730-4738, (2015).
46536.
Zhiyao Duan and GRAEME HENKELMAN, Grant F-1841, (The University of Texas at Austin), “CO Oxidation at the Au/TiO2 Boundary: The
Role of the Au/Ti5c Site”, ACS Catalysis, 5, 1589-1595, (2015).
46537.
Samuel T. Chill, Rachel M. Anderson, David F. Yancey, Anatoly I. Fenkel, Richard M. Crooks and GRAEME HENKELMAN, Grant F-1841,
(The University of Texas at Austin), “Probing the Limits of Conventional Extended X-Ray Absorption Fine Structure Analysis Using Thiolated
Gold Nanoparticles”, ACS Nano, 9, 4036-4042, (2015).
46538.
Rachel M. Anderson, David F. Yancey, Liang Zhang, Samuel T. Chill, GRAEME HENKELMAN, Grant F-1841, (The University of Texas at
Austin) and Richard M. Crooks, “A Theoretical and Experimental Approach for Correlating Nanoparticle Structure and Electrocatalytic Activity”,
Accounts of Chemical Research, 48, 1351-1357, (2015).
46539.
Wen-Yueh Yu, Liang Zhang, Gregory M. Mullen, GRAEME HENKELMAN, Grant F-1841, (The University of Texas at Austin) and C. Buddie
Mullins, “Oxygen Activation and Reaction on Pd−Au Bimetallic Surfaces”, The Journal of Physical Chemistry C, 119, 11754-11762, (2015).
46540.
Penghao Xiao, Jie Song, Long Wang, John B. Goodenough and GRAEME HENKELMAN, Grant F-1841, (The University of Texas at Austin),
“Theoretical Study of the Structural Evolution of a Na2FeMn(CN)6 Cathode upon Na Intercalation”, Chemistry of Materials, 27, 3763-3768, (2015).
46541.
Long Luo, Liang Zhang, GRAEME HENKELMAN, Grant F-1841, (The University of Texas at Austin) and Richard M. Crooks, “Unusual
Activity Trend for CO Oxidation on PdxAu140−x@Pt Core@Shell Nanoparticle Electrocatalysts”, The Journal of Physical Chemistry Letters, 6,
2562-2568, (2015).
46542.
Kelvin B. Rembert, Halil I. Okur, CHRISTIAN B. HILTY, Grant A-1658, (Texas A&M University) and Paul S. Cremer, “An NH Moiety Is Not
Required for Anion Binding to Amides in Aqueous Solution”, Langmuir, 31, 3459-3464, (2015).
46543.
CHRISTIAN B. HILTY, Grant A-1658, (Texas A&M University) and Mukundan Ragavan, “Application of Blind Source Separation to RealTime Dissolution Dynamic Nuclear Polarization”, Analytical Chemistry, 87, 1004-1008, (2015).
46544.
Tao Huang, Seth L. Schor and ANDREW P. HINCK, Grant AQ-1842, (The University of Texas Health Science Center at San Antonio),
“Biological Activity Differences between TGF-β1 and TGF-β3 Correlate with Differences in the Rigidity and Arrangement of Their Component
Monomers”, Biochemistry, 53, 5737-5749, (2014).
152
46545.
Minh T. Nguyen and BRADLEY J. HOLLIDAY, Grant F-1631, (The University of Texas at Austin), “Direct Insights into Metal-Induced
Conductivity Enhancement in Conducting Metallopolymers”, Chemical Communications, 51, 8610-8613, (2015).
46546.
Jennifer D. Caraway, Minh T. Nguyen, Lauren A. Mitchell and BRADLEY J. HOLLIDAY, Grant F-1631, (The University of Texas at Austin),
“Incorporation of Thieno[3,2-b]thiophene Moieties as Novel Electropolymerizable Groups in a Conducting Metallopolymer and Study of the
Effecct on Photostability”, Macromolecular Rapid Communications, 36, 665-670, (2015).
46547.
Matthew R. Charlton, Kristin J. Suhr, BRADLEY J. HOLLIDAY, Grant F-1631, (The University of Texas at Austin) and Keith J. Stevenson,
“Electrochemical Modification of Indium Tin Oxide Using Di(4-nitrophenyl) Iodonium Tetrafluoroborate”, Langmuir, 31, 695-702, (2015).
46548.
Yindi Jiang and JENNY HSIEH, Grant I-1660, (The University of Texas Southwestern Medical Center), “HDAC3 Controls Gap 2/Mitosis
Progression in Adult Neural Stem/Progenitor Cells by Regulating CDK1 Levels”, Proceedings of the National Academy of Sciences, 111, 1354113546, (2014).
46549.
Kyung-Ok Cho, Zane R. Lybrand, Naoki Ito, Rebecca Brulet, Farrah Tafacory, Ling Zhang, Levi Good, Kerstin Ure, Steven G. Kernie, Shari G.
Birnbaum, Helen E. Scharfman, Amelia J. Eisch and JENNY HSIEH, Grant I-1660, (The University of Texas Southwestern Medical Center),
“Aberrant Hippocampal Neurogenesis Contributes to Epilepsy and Associated Cognitive Decline”, Nature Communications, 6, 6606(1-13), (2015).
46550.
Yen Sun, Tzu-Lin Sun and HUEY W. HUANG, Grant C-0991, (Rice University), “Physical Properties of Escherichia coli Spheroplast
Membranes”, Biophysical Journal, 107, 2082-2090, (2014).
46551.
Yen-Fei Chen, Tzu-Lin Sun, Yen Sun and HUEY W. HUANG, Grant C-0991, (Rice University), “Interaction of Daptomycin with Lipid Bilayers:
A Lipid Extracting Effect”, Biochemistry, 53, 5384-5392, (2014).
46552.
Joseph E. Faust, Tanvi Desai, Avani Verma, Idil Ulengin, Tzu-Lin Sun, Tyler J. Moss, Miguel A. Betancourt-Solis, HUEY W. HUANG, Grant C0991, (Rice University), Tina Lee and James A. McNew, “The Atlastin C-terminal Tail Is an Amphipathic Helix that Perturbs the Bilayer Structure
During Endoplasmic Reticulum Homotypic Fusion”, The Journal of Biological Chemistry, 290, 4772-4783, (2015).
46553.
Pedro M. Duarte, Russell A. Hart, Tsung-Lin Yang, Xinxing Liu, Thereza Piava, Ehsan Khatami, Richard T. Scalettar, Nandini Trivedi and
RANDALL G. HULET, Grant C-1133, (Rice University), “Compressibility of a Fermionic Mott Insulator of Untracold Atoms”, Physical Review
Letters, 114, 070403(1-5), (2015).
46554.
Russell A. Hart, Pedro M. Duarte, Tsung-Lin Yang, Xinxing Liu, Thereza Paiva, Ehsan Khatami, Richard T. Scalettar, Nandini Trivedi, David A.
Huse and RANDALL G. HULET, Grant C-1133, (Rice University), “Observation of Antiferromagnetic Correlations in the Hubbard Model with
Ultracold Atoms”, Nature, 519, 211-214, (2015).
46555.
Jason H.V. Nguyen, Paul Dyke, De Luo, Boris A. Malomed and RANDALL G. HULET, Grant C-1133, (Rice University), “Collisions of MatterWave Solitons”, Nature Physics, 10, 918-922, (2014).
46556.
Stephany García, Jannise J. Buckley, Richard L. Brutchey and SIMON M. HUMPHREY, Grant F-1738, (The University of Texas at Austin),
“Effect of Microwave Heating on the Synthesis of Rhodium Nanoparticles in Ionic Liquids”, Inorganica Chimica Acta, 422, 65-69, (2014).
46557.
Stephany García, Liang Zhang, Graham W. Piburn, Graeme Henkelman and SIMON M. HUMPHREY, Grant F-1738, (The University of Texas
at Austin), “Microwave Synthesis of Classically Immiscible Rhodium
−Silver and Rhodium−Gold Alloy Nanoparticles:
Highly Activ
e
Hydrogenation Catalysts”, ACS Nano, 8, 11512-11521, (2014).
46558.
Nolan W. Waggoner, Beau Saccoccia, Ilich A. Ibarra, Vincent M. Lynch, Paul T. Wood and SIMON M. HUMPHREY, Grant F-1738, (The
University of Texas at Austin), “Magnetism of Linear [Ln3]9+ Oxo-Bridged Clusters (Ln = Pr, Nd) Supported Inside a [R3PR’]+ Phosphonium
Coordination Material”, Inorganic Chemistry, 53, 12674-12676, (2014).
46559.
Beau Saccoccia, Alisha M. Bohnsack, Nolan W. Waggoner, Kyung Ho Cho, Ji Sun Lee, Do-Young Hong, Vincent M. Lynch, Jong-San Chang and
SIMON M. HUMPHREY, Grant F-1738, (The University of Texas at Austin), “Separation of p-Divinylbenzene by Selective Room-Temperature
Adsorption Inside Mg-CUK-1 Prepared by Aqueous Microwave Synthesis”, Angewandte Chemie International Edition, 54, 5394-5398, (2015).
46560.
Eunsu Paek, Alexander J. Pak and GYEONG S. HWANG, Grant F-1535, (The University of Texas at Austin), “Large Capacitance Enhancement
Induced by Metal-Doping in Graphene-Based Supercapacitors: A First-Principles-Based Assessment”, ACS APL Materials and Interfaces, 6,
12168-12176, (2014).
46561.
Alexander J. Pak, Eunsu Paek and GYEONG S. HWANG, Grant F-1535, (The University of Texas at Austin), “Impact of Graphene Edges on
Enhancing the Performance of Electrochemical Double Layer Capacitors”, The Journal of Physical Chemistry C, 118, 21770-21777, (2014).
46562.
Kyoung E. Kweon, Dhivya Manogaran and GYEONG S. HWANG, Grant F-1535, (The University of Texas at Austin), “Synergetic Role of
Photogenerated Electrons and Holes in the Oxidation of CO to CO2 on Reduced TiO2(110): A First-Principles Study”, ACS Catalysis, 4, 40514056, (2014).
153
46563.
Chia-Yun Chou and GYEONG S. HWANG, Grant F-1535, (The University of Texas at Austin), “On the Origin of Anisotropic Lithiation in
Crystalline Silicon Over Germanium: A First Principiles Study”, Applied Surface Science, 323, 78-81, (2014).
46564.
Peter L.G. Ventzek, Kyoung E. Kweon, Hirokazu Ueda, Masahiro Oka, Yasuhiro Sugimoto and GYEONG S. HWANG, Grant F-1535, (The
University of Texas at Austin), “Formation, Nature and Stability of the Arsenic-Silicon-Oxygen Alloy for Plasma Doping on Non-Planar Silicon
Structures”, Applied Physics Letters, 105, 262102(1-5), (2014).
46565.
Kyoung E. Kweon, GYEONG S. HWANG, Grant F-1535, (The University of Texas at Austin), Jinhan Kim, Sungjin Kim and SeongMin Kim,
“Electron Small Polarons and Their Transport in Bismuth Vanadate: A First Principles Study”, Physical Chemistry Chemical Physics, 17, 256-260,
(2015).
46566.
GYEONG S. HWANG, Grant F-1535, (The University of Texas at Austin), Haley M. Stowe, Eunsu Paek and Dhivya Manogaran, “Reaction
Mechanisms of Aqueous Monoethanolamine with Carbon Dioxide: A Combined Quantum Chemical and Molecular Dynamics Study”, Physical
46567.
Eunsu Paek, Alexander J. Pak and GYEONG S. HWANG, Grant F-1535, (The University of Texas at Austin), “On the Influence of Polarization
Effects in Predicting the Interfacial Structure and Capacitance of Graphene-Like Electrodes in Ionic Liquids”, The Journal of Chemical Physics,
142, 024701(1-6), (2015).
46568.
Jinguang Cheng, K. E. Kweon, S. A. Larregola, Yang Ding, Y. Shirako, L. G. Marshall, Z.-Y. Li, X. Li, António M. dos Santos, M. R. Suchomel,
K. Matsubayashi, Y. Uwatoko, GYEONG S. HWANG, Grant F-1535, (The University of Texas at Austin), John B. Goodenough and J.-S. Zhou,
“Charge Disproportionation and the Pressure-Induced Insulator−Metal Transition in Cubic Perovskite PbCrO 3”, Proceedings of the National
46569.
Hyung Chul Ham, Dhivya Manogaran, GYEONG S. HWANG, Grant F-1535, (The University of Texas at Austin), Jonghee Han, Hyoung-Juhn
Kim, Suk Woo Nam and Tae Hoon Lim, “Role of Different Pd/Pt Ensembles in Determining CO Chemisorption on Au-Based Bimetallic Alloys: A
First-Principles Study”, Applied Surface Science, 332, 409-418, (2015).
46570.
Jong-Hyun Seo, Chia-Yun Chou, Yu-Hao Tsai, Yigil Cho, Tae-Yeon Seong, Woo-Jung Lee, Mann-Ho Cho, Jae-Pyoung Ahn, GYEONG S.
HWANG, Grant F-1535, (The University of Texas at Austin) and In-Suk Choi, “Ultrafast Chemical Lithiation of Single Crystalline Silicon
Nanowires: In Situ Characterization and First Principles Modeling”, RSC Advances, 5, 17438-17443, (2015).
46571.
Chia-Yun Chou, Myungsuk Lee and GYEONG S. HWANG, Grant F-1535, (The University of Texas at Austin), “A Comparative First-Principles
Study on Sodiation of Silicon, Germanium and Tin for Sodium-Ion Batteries”, The Journal of Physical Chemistry C, 119, 14843-14850, (2015).
46572.
Yongjin Lee, Alexander J. Pak, Eunsu Paek and GYEONG S. HWANG, Grant F-1535, (The University of Texas at Austin), “Principal Role of
Contact-Force Distribution in Determining the Thermal Conductivity of Supported Graphene”, Physical Review Applied, 4, 014006(1-6), (2015).
46573.
Mikaela D. Stewart, Taylor R. Cole and TATYANA I. IGUMENOVA, Grant A-1784, (Texas A&M University), “Interfacial Partitioning of a
Loop Hinge Residue Contributes to Diacylglycerol Affinity of Conserved Region 1 Domains”, The Journal of Biological Chemistry, 289, 2765327664, (2014).
46574.
Ratna Ghosh, Marília K.F. de Campos, Jin Huang, Seong K. Huh, Adam Orlowski, Yuan Yang, Ashutosh Tripathi, Aaron Nile, Hsin-Chieh Lee,
Marek Dynowski, Helen Schäfer, Tomasz Róg, Marta G. Lete, Hasna Ahyayauch, Alicia Alonso, Ilpo Vattulainen, TATYANA I. IGUMENOVA,
Grant A-1784, (Texas A&M University), Gabriel Schaaf and Vytas A. Bankaitis, “Sec14-Nodulin Proteins and the Patterning of Phosphoinositide
Landmarks for Developmental Control of Membrane Morphogenesis”, Molecular Biology of the Cell, 26, 1764-1781, (2015).
46575.
Taylor R. Cole and TATYANA I. IGUMENOVA, Grant A-1784, (Texas A&M University), “Expression and Purification of the N-Terminal
Regulatory Domain of Protein Kinase C for Biophysical Studies”, Protein Expression and Purification, 110, 14-21, (2015).
46576.
Soumitra Sau, Michael N. Conrad, Chih-Ying Lee, David B. Kaback, Michael E. Dresser and MAKKUNI JAYARAM, Grant F-1274, (The
University of Texas at Austin), “A Selfish DNA Element Engages a Meiosis-Specific Motor and Telomeres for Germ-Line Propagation”, The
Journal of Cell Biology, 205, 643-661, (2014).
46577.
Hsiu-Fang Fan, Yong-Song Cheng, Chien-Hui Ma and MAKKUNI JAYARAM, Grant F-1274, (The University of Texas at Austin), “Single
Molecule TPM Analysis of the Catalytic Pentad Mutants of Cre and Flp Site-Specific Recombinases: Contributions of the Pentad Residues to the
Pre-Chemical Steps of Recombination”, Nucleic Acids Research, 43, 3237-3255, (2015).
46578.
Jade Z. Zhou, Manuel A. Riquelme, Xiaoli Gao, Lesley G. Ellies, Lu-Zhe Sun and JEAN X. JIANG, Grant AQ-1507, (The University of Texas
Health Science Center at San Antonio), “Differential Impact of Adenosine Nucleotides Released by Osteocytes on Breast Cancer Growth and Bone
Metastasis”, Oncogene, 34, 1831-1842, (2015).
154
46579.
Mehmet M. Altintas, Kumiko Moriwaki, Changli Wei, Clemens C. Möller, Jan Flesche, Jing Li, Suma Yaddanapudi, Mohd Hafeez Faridi, Markus
Gödel, Tobias B. Huber, Richard A. Preston, JEAN X. JIANG, Grant AQ-1507, (The University of Texas Health Science Center at San Antonio),
Dontscho Kerjaschki, Sanja Sever and Jochen Reiser, “Reduction of Proteinuria Through Podocyte Alkalinization”, The Journal of Biological
Chemistry, 289, 17454-17467, (2014).
46580.
Sondip K. Biswas, Lawrence Brako, Sumin Gu, JEAN X. JIANG, Grant AQ-1507, (The University of Texas Health Science Center at San
Antonio) and Woo-Kuen Lo, “Regional Changes of AQP0-Dependent Square Array Junction and Gap Junction Associated with Cortical Cataract
Formation in the Emory Mutant Mouse”, Experimental Eye Research, 127, 132-142, (2014).
46581.
Huiyun Xu, Jing Duan, Dandan Ning, Jingbao Li, Ruofei Liu, Ruixin Yang, JEAN X. JIANG, Grant AQ-1507, (The University of Texas Health
Science Center at San Antonio) and Peng Shang, “Role of Wnt Signaling in Fracture Healing”, BMB Reports, 47, 666-672, (2014).
46582.
Huiyun Xu, Sumin Gu, Manuel A. Riquelme, Sirisha Burra, Danielle Callaway, Hongyun Cheng, Teja Guda, James Schmitz, Roberto J. Fajardo,
Sherry L. Werner, Hong Zhao, Peng Shang, Mark L. Johnson, Lynda F. Bonewald and JEAN X. JIANG, Grant AQ-1507, (The University of
Texas Health Science Center at San Antonio), “Connexin 43 Channels Are Essential for Normal Bone Structure and Osteocyte Viability”, Journal
of Bone and Mineral Research, 30, 436-448, (2015).
46583.
Danielle A. Callaway, Manuel A. Riquelme, Ramaswamy Sharma, Marisa Lopez-Cruzan, Brian A. Herman and JEAN X. JIANG, Grant AQ1507, (The University of Texas Health Science Center at San Antonio), “Caspase-2 Modulates Osteoclastogenesis Through Down-Regulating
Oxidative Stress”, Bone, 76, 40-48, (2015).
46584.
Kai Jiang, Yajuan Liu, Junkai Fan, Garretson Epperly, Tianyan Gao, JIN JIANG, Grant I-1603, (The University of Texas Southwestern Medical
Center) and Jianhang Jia, “Hedgehog-Regulated Atypical PKC Promotes Phosphorylation and Activation of Smoothened and Cubitus Interruptus in
Drosophila”, Proceedings of the National Academy of Sciences, 111, E4842-E4850, (2014).
46585.
Qi Li, Shuangxi Li, Sebastian Mana-Capelli, Rachel J. Roth Flach, Laura V. Danai, Alla Amcheslavsky, Yingchao Nie, Satoshi Kaneko, Xiaohao
Yao, Xiaochu Chen, Jennifer L. Cotton, Junhao Mao, Dannel McCollum, JIN JIANG, Grant I-1603, (The University of Texas Southwestern
Medical Center), Michael P. Czech, Lan Xu and Y. Tony Ip, “The Conserved Misshapen-Warts-Yorkie Pathway Acts in Enteroblasts to Regulate
Intestinal Stem Cells in Drosophila”, Developmental Cell, 31, 291-304, (2014).
46586.
Qing Shi, Shuang Li, Shuangxi Li, Alice Jiang, Yongbin Chen and JIN JIANG, Grant I-1603, (The University of Texas Southwestern Medical
Center), “Hedgehog-Induced Phosphorylation by CK1 Sustains the Activity of Ci/Gli Activator”, Proceedings of the National Academy of
Sciences, 111, E5651-E5660, (2014).
46587.
Aiguo Tian, Qing Shi, Alice Jiang, Shuangxi Li, Bing Wang and JIN JIANG, Grant I-1603, (The University of Texas Southwestern Medical
Center), “Injury-Stimulated Hedgehog Signaling Promotes Regenerative Proliferation of Drosophila Intestinal Stem Cells”, The Journal of Cell
Biology, 208, 807-819, (2015).
46588.
Yuhong Han, Qing Shi and JIN JIANG, Grant I-1603, (The University of Texas Southwestern Medical Center), “Multisite Interaction with Sufu
Regulates Ci/Gli Activity Through Distinct Mechanisms in Hh Signal Transduction”, Proceedings of the National Academy of Sciences, 112, 63836388, (2015).
46589.
Zizhang Zhou, Xia Yao, Shuang Li, Yue Xiong, Xiaohua Dong, Yun Zhao, JIN JIANG, Grant I-1603, (The University of Texas Southwestern
Medical Center) and Qing Zhang, “Deubiquitination of Ci/Gli by Usp7/HAUSP Regulates Hedgehog Signaling”, Developmental Cell, 34, 58-72,
(2015).
46590.
FoSheng Hsu, Xi Luo, Jiazhang Qui, Yan-Bin Teng, JIANPING JIN, Grant AU-1711, (The University of Texas Health Science Center Houston),
Marcus B. Smolka, Zhao-Qing Luo and Yuxin Mao, “The Legionella Effector SidC Defines a Unique Family of Ubiquitin Ligases Important for
Bacterial Phagosomal Remodeling”, Proceedings of the National Academy of Sciences, 111, 10538-10543, (2014).
46591.
Yufeng Qian, Jessica L. Ziehr and KENNETH A. JOHNSON, Grant F-1604, (The University of Texas at Austin), “Alpers Disease Mutations in
Human DNA Polymerase Gamma Cause Catalytic Defects in Mitochondrial DNA Replication by Distinct Mechanisms”, Frontiers in Genetics, 6,
135(1-11), (2015).
46592.
Edward L. Foster, Zheng Xue, Clarissa M. Roach, Eric S. Larsen, Christopher W. Bielawski and KEITH P. JOHNSTON, Grant F-1319, (The
University of Texas at Austin), “Iron Oxide Nanoparticles Grafted with Sulfonated and Zwitterionic Polymers: High Stability and Low Adsorption
in Extreme Aqueous Environments”, ACS Macro Letters, 3, 867-871, (2014).
46593.
Lynn M. Foster, Andrew J. Worthen, Edward L. Foster, Jiannan Dong, Clarissa M. Roach, Athena E. Metaxas, Clifford D. Hardy, Eric S. Larsen,
Jonathan A. Bollinger, Thomas M. Truskett, Christopher W. Bielawski and KEITH P. JOHNSTON, Grant F-1319, (The University of Texas at
155
Austin), “High Interfacial Activity of Polymers “Grafted Through” Functionalized Iron Oxide Nanoparticle Clusters”, Langmuir, 30, 10188-10196,
(2014).
46594.
Robert J. Stover, Avinash K. Murthy, Golay D. Nie, Sai Gourisankar, Barton J. Dear, Thomas M. Truskett, Konstantin V. Sokolov and KEITH P.
JOHNSTON, Grant F-1319, (The University of Texas at Austin), “Quenched Assembly of NIR-Active Gold Nanoclusters Capped with Strongly
Bound Ligands by Tuning Particle Charge via pH and Salinity”, The Journal of Physical Chemistry C, 118, 14291-14298, (2014).
46595.
Yunshen Chen, Amro S. Elhag, Leyu Cui, Andrew J. Worthen, Prathima P. Reddy, Jose A. Noguera, Anne Marie Ou, Kun Ma, Maura Puerto,
George J. Hirasaki, Quoc P. Nguyen, Sibani L. Biswal and KEITH P. JOHNSTON, Grant F-1319, (The University of Texas at Austin), “CO2-inWater Foam at Elevated Temperature and Salinity Stabilized with a Nonionic Surfactant with a High Degree of Ethoxylation”, Industrial and
Engineering Chemistry Research, 54, 4252-4263, (2015).
46596.
Ryan B. Jadrich, Jonathan A. Bollinger, KEITH P. JOHNSTON, Grant F-1319, (The University of Texas at Austin) and Thomas M. Truskett,
“Origin and Detection of Microstructural Clustering in Fluids with Spatial-Range Competitive Interactions”, Physical Review E, 91, 042312(1-6),
(2015).
46597.
Guangzhe Yu, Jiannan Dong, Lynn M. Foster, Athena E. Metaxas, Thomas M. Truskett and KEITH P. JOHNSTON, Grant F-1319, (The
University of Texas at Austin), “Breakup of Oil Jets into Droplets in Seawater with Environmentally Benign Nanoparticle and Surfactant
Dispersants”, Industrial and Engineering Chemistry Research, 54, 4243-4251, (2015).
46598.
RICHARD A. JONES, Grant F-0816, (The University of Texas at Austin), Annie J. Gnanam, Jonathan F. Arambula, Jessica N. Jones, Jagannath
Swaminathan, Xiaoping Yang, Desmond Schipper, Justin W. Hall, Lauren J. DePue, Yakhya Dieye, Jamuna Vadivelu, Don J. Chandler, Edward M.
Marcotte, Jonathan L. Sessler, Lauren I.R. Ehrlich and Katherine A. Brown, “Lanthanide Nano-Drums: A New Class of Molecular Nanoparticles
for Potential Biomedical Applications”, Faraday Discussions, 175, 241-255, (2014).
46599.
Joseph H. Rivers and RICHARD A. JONES, Grant F-0816, (The University of Texas at Austin), “Synthesis and Structures of Mononuclear 3,4Bis(trifluoromethyl)pyrrolyl Complexes of Rh(I) and Ni(II)”, Dalton Transactions, 43, 16275-16282, (2014).
46600.
Xiaoping Yang, Desmond Schipper, Lijie Zhang, Keqin Yang, Shaoming Huang, Jijun Jiang, Chengyong Su and RICHARD A. JONES, Grant F0816, (The University of Texas at Austin), “Anion Dependent Self-Assembly of 56-Metal Cd−Ln Nanoclusters with Enhanced Near-Infrared
Luminescence Properties”, Nanoscale, 6, 10569-10573, (2014).
46601.
Xiaoping Yang, Zongping Li, Shiqing Wang, Shaoming Huang, Desmond Schipper and RICHARD A. JONES, Grant F-0816, (The University of
Texas at Austin), “Self-Assembly of NIR Luminescent 30-Metal Drum-Like and 12-Metal Rectangular D−F Nanoclusters with Long-Chain Schiff
Base Ligands”, Chemical Communications, 50, 15569-15572, (2014).
46602.
Zhao Zhang, Weixu Feng, Peiyang Su, Lin Liu, Xingqiang Lü, Jirong Song, Daidi Fan, Wai-Kwok Wong, RICHARD A. JONES, Grant F-0816,
(The University of Texas at Austin) and Chengyong Su, “Near-Infrared (NIR) Luminescent Zn(II)-Ln(III)-Containing (Ln = Nd, Yb or Er) Wolf
Type II Metallopolymer Hybrid Materials”, Synthetic Metals, 199, 128-138, (2015).
46603.
Katherine A. Brown, Xiaoping Yang, Desmond Schipper, Justin W. Hall, Lauren J. DePue, Annie J. Gnanam, Jonathan F. Arambula, Jessica N.
Jones, Jagannath Swaminathan, Yakhya Dieye, Jamuna Vadivelu, Don J. Chandler, Edward M. Marcotte, Jonathan L. Sessler, Lauren I.R. Ehrlich
and RICHARD A. JONES, Grant F-0816, (The University of Texas at Austin), “A Self-Assembling Lanthanide Molecular Nanoparticle for
Optical Imaging”, Dalton Transactions, 44, 2667-2675, (2015).
46604.
Netzahualcóyotl Arroyo-Currás, Justin W. Hall, Jeffrey E. Dick, RICHARD A. JONES, Grant F-0816, (The University of Texas at Austin) and
Allen J. Bard, “An Alkaline Flow Battery Based on the Coordination Chemistry of Iron and Cobalt”, Journal of The Electrochemical Society, 162,
A378-A383, (2015).
46605.
Zhao Zhang, Heini Feng, Lin Liu, Weixu Feng, Chao Yu, Xingqiang Lü, Wai-Kwok Wong and RICHARD A. JONES, Grant F-0816, (The
University of Texas at Austin), “Synthesis, Characterization and Oscillator-Vibrated Near-Infrared (NIR) Luminescence of Two PseudoPolymorphic [Yb4((OH)2-Salophen)4] Complexes”, Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 142, 188-195, (2015).
46606.
Maria Pia Donzello, Giorgia De Mori, Elisa Viola, David Futur, Zhen Fu, Corrado Rizzoli, Luisa Mannina, Enrico Bodo, Maria Luisa Astolfi,
Claudio Ercolani and KARL M. KADISH, Grant E-0680, (University of Houston), “Experimental and DFT/Time-Dependent DFT Studies on
Neutral and One-Electron-Reduced Quinoxaline and Pyrazine Precursors and Their Mononuclear (PdII, PtII) Derivatives”, European Journal of
Inorganic Chemistry, 3572-3581, (2014).
46607.
Machima Manowong, Baocheng Han, Thomas R. McAloon, Jianguo Shao, Ilia A. Guzei, Siyabonga Ngubane, Eric Van Caemelbecke, John L.
Bear and KARL M. KADISH, Grant E-0680, (University of Houston), “Effect of Axial Ligands on the Spectroscopic and Electrochemical
Properties of Diruthenium Compounds”, Inorganic Chemistry, 53, 7416-7428, (2014).
156
46608.
Yuanyuan Fang, Federica Mandoj, Sara Nardis, Guiseppe Pomarico, Manuela Stefanelli, Daniel O. Cicero, Sara Lentini, Andrea Vecchi, Yan Cui,
Lihan Zeng, KARL M. KADISH, Grant E-0680, (University of Houston) and Roberto Paolesse, “New Example of Hemiporphycene Formation
from the Corrole Ring Expansion”, Inorganic Chemistry, 53, 7404-7415, (2014).
46609.
Bin Sun, Zhongping Ou, Deying Meng, Yuanyuan Fang, Yang Song, Weihua Zhu, Pavlo V. Solntsev, Victor N. Nemykin and KARL M.
KADISH, Grant E-0680, (University of Houston), “Electrochemistry and Catalytic Properties for Dioxygen Reduction Using FerroceneSubstituted Cobalt Porphyrins”, Inorganic Chemistry, 53, 8600-8609, (2014).
46610.
Yuanyuan Fang, Xiaoqin Jiang, Zhongping Ou, Clément Michelin, Nicolas Desbois, Claude P. Gros and KARL M. KADISH, Grant E-0680,
(University of Houston), “Redox Properties of Nitrophenylporphyrins and Electrosynthesis of Nitrophenyl-Linked Zn Porphyrin Dimers or Arrays”,
Journal of Porphyrins and Phthalocyanines, 18, 831-841, (2014).
46611.
Yuanyuan Fang, Mathias O. Senge, Eric Van Caemelbecke, Kevin M. Smith, Craig J. Medforth, Min Zhang and KARL M. KADISH, Grant E0680, (University of Houston), “Impact of Substituents and Nonplanarity on Nickel and Copper Porphyrin Electrochemistry: First Observation of a
CuII/CuIII Reaction in Nonaqueous Media”, Inorganic Chemistry, 53, 10772-10778, (2014).
46612.
Lina Ye, Zhongping Ou, Deying Meng, Mingzhu Yuan, Yuanyuan Fang and KARL M. KADISH, Grant E-0680, (University of Houston),
“Electrochemistry of Fe(IV) and Mn(IV) Corroles Containing Meso-Dichlorophenyl Substituents and the Use of these Compounds as Catalysts for
the Electroreduction of Dioxygen in Acid Media”, Turkish Journal of Chemistry, 38, 994-1005, (2014).
46613.
Jijun Tang, Zhongping Ou, Lina Ye, Minzhu Yuan, Yuanyuan Fang, Zhaoli Xue and KARL M. KADISH, Grant E-0680, (University of
Houston), “Meso-Dichlorophenyl Substituted Co(III) Corrole: A Selective Electrocatalyst for the Two-Electron Reduction of Dioxygen in Acid
Media, X-Ray Crystal Structure Analysis and Electrochemistry”, Journal of Porphyrins and Phthalocyanines, 18, 891-898, (2014).
46614.
Bingbing Gao, Zhongping Ou, Xueyan Chen, Shi Huang, Bihong Li, Yuanyuan Fang and KARL M. KADISH, Grant E-0680, (University of
Houston), “Spectroelectrochemical Characterization of Meso Triaryl-Substituted Mn(IV), Mn(III) and Mn(II) Corroles. Effect of Solvent and
Oxidation State on UV-Visible Spectra and Redox Potentials in Nonaqueous Media”, Journal of Porphyrins and Phthalocyanines, 18, 1131-1144,
(2014).
46615.
Songlin Xue, Zhongping Ou, Lina Ye, Guifen Lu, Yuanyuan Fang, Xiaoqin Jiang and KARL M. KADISH, Grant E-0680, (University of
Houston), “Effect of Solvent and Protonation/Deprotonation on Electrochemistry, Spectroelectrochemistry and Electron-Transfer Mechanisms of
N-Confused Tetraarylporphyrins in Nonaqueous Media”, Chemistry: A European Journal, 21, 2651-2661, (2015).
46616.
Guifen Lu, Sen Yan, Mengying Shi, Wenhan Yu, Jing Li, Weihua Zhu, Zhongping Ou and KARL M. KADISH, Grant E-0680, (University of
Houston), “A New Class of Rare Earth Tetrapyrrole Sandwich Complexes Containing Corrole and Phthalocyanine Macrocycles: Synthesis,
Physicochemical Characterization and X-Ray Analysis”, Chemical Communications, 51, 2441-2413, (2015).
46617.
Zhongping Ou, Xueyan Chen, Lina Ye, Songlin Xue, Yuanyuan Fang, Xiaoqin Jiang and KARL M. KADISH, Grant E-0680, (University of
Houston), “N-Confused Meso-Tetraaryl-Substituted Free-Base Porphyrins:
Determination of Protonation and Deprotonation Constants in
Nonaqueous Media”, Journal of Porphyrins and Phthalocyanines, 19, 251-260, (2015).
46618.
Yuanyuan Fang, Federica Manoj, Lihan Zeng, Rajesh Pudi, Manuela Stefanelli, Roberto Paolesse and KARL M. KADISH, Grant E-0680,
(University of Houston), “Electrochemistry and Spectroelectrochemistry of β-Pyrazino-fused Tetraarylporphyrins in Nonaqueous Media”, Journal
of Porphyrins and Phthalocyanines, 19, 388-397, (2015).
46619.
Yuanyuan Fang, Yulia G. Gorbunova, Ping Chen, Xiaoqin Jiang, Machima Manowong, Anna A. Sinelshchikova, Yulia Yu Enakieva, Alexander G.
Martynov, Aslan Yu Tsivadze, Alla Bessmertnykh-Lemeune, Christine Stern, Roger Guilard and KARL M. KADISH, Grant E-0680, (University
of Houston), “Electrochemical and Spectroelectrochemical Studies of Diphosphorylated Metalloporphyrins.
Generation of a Phlorin Anion
Product”, Inorganic Chemistry, 54, 3501-3512, (2015).
46620.
Christina M. Davis, Kei Ohkubo, I-Ting Ho, Zhan Zhang, Masatoshi Ishida, Yuanyuan Fang, Vincent M. Lynch, KARL M. KADISH, Grant E0680, (University of Houston), Jonathan L. Sessler and Shunichi Fukuzumi, “Near-Infrared-Induced Electron Transfer of an Uranyl Macrocyclic
Complex Without Energy Transfer to Dioxygen”, Chemical Communications, 51, 6757-6760, (2015).
46621.
Guifen Lu, Jing Li, Sen Yan, Cheng He, Mengying Shi, Weihua Zhu, Zhongping Ou and KARL M. KADISH, Grant E-0680, (University of
Houston), “Self-Assembled Organic Nanostructures and Nonlinear Optical Properties of Heteroleptic Corrole
−Phthalocyanine Europium
Triple-
Decker Complexes”, Dyes and Pigments, 121, 38-45, (2015).
46622.
Guifen Lu, Jing Li, Sen Yan, Weihua Zhu, Zhongping Ou and KARL M. KADISH, Grant E-0680, (University of Houston), “Systhesis and
Characterization of Rare Earth Carrole−Phthalocyanine Heteroleptic Triple-Decker Complexes”, Inorganic Chemistry, 54, 5795-5805, (2015).
157
46623.
R. G. Waruna Jinadasa, Yuanyuan Fang, Yongming Deng, Rohit Deshpande, Xiaoqin Jiang, KARL M. KADISH, Grant E-0680, (University of
Houston) and Hong Wang, “Unsymmetrically Functionalized Benzoporphyrins”, RSC Advances, 5, 51489-51492, (2015).
46624.
Kenji Murakami, Pierre-Jean Mattei, Ralph E. Davis, Huiyan Jin, CRAIG D. KAPLAN, Grant A-1763, (Texas A&M University) and Roger D.
Kornberg, “Uncoupling Promoter Opening from Start-Site Scanning”, Molecular Cell, 59, 1-6, (2015).
46625.
Huiyan Jin and CRAIG D. KAPLAN, Grant A-1763, (Texas A&M University), “Relationships of RNA Polymerase II Genetic Interactors to
Transcription Start Site Usage Defects and Growth in Saccharomyces cerevisiae”, Genes, Genomes, Genetics, 5, 21-33, (2015).
46626.
Eta A. Isiorho, Byung-Sun Jeon, Nam Ho Kim, Hung-Wen Liu and ADRIAN T. KEATINGE-CLAY, Grant F-1712, (The University of Texas at
Austin), “Structural Studies of the Spinosyn Forosaminyltransferase, SpnP”, Biochemistry, 53, 4292-4301, (2014).
46627.
Ashish Garg, Xinqiang Xie, ADRIAN T. KEATINGE-CLAY, Grant F-1712, (The University of Texas at Austin), Chaitan Khosla and David E.
Cane, “Elucidation of the Cryptic Epimerase Activity of Redox-Inactive Ketoreductase Domains from Modular Polyketide Synthases by Tandem
Equilibrium Isotope Exchange”, Journal of the American Chemical Society, 136, 10190-10193, (2014).
46628.
Glen Gay, Drew T. Wagner, ADRIAN T. KEATINGE-CLAY, Grant F-1712, (The University of Texas at Austin) and Darren C. Gay, “Rapid
Modification of the pET-28 Expression Vector for Ligation Independent Cloning Using Homologous Recombination in Saccharomyces cerevisiae”,
Plasmid, 76, 66-71, (2014).
46629.
Christopher D. Fage, Eta A. Isiorho, Yungnan Liu, Drew T. Wagner, Hung-wen Liu and ADRIAN T. KEATINGE-CLAY, Grant F-1712, (The
University of Texas at Austin), “The Structure of SpnF, a Standalone Enzyme that Catalyzes [4 + 2] Cycloaddition”, Nature Chemical Biology, 11,
256-258, (2015).
46630.
Mauro L. Mugnai, Yue Shi, ADRIAN T. KEATINGE-CLAY, Grant F-1712, (The University of Texas at Austin) and Ron Elber, “Molecular
Dynamics Studies of Modular Polyketide Synthase Ketoreductase Stereospecificity’, Biochemistry, 54, 2346-2359, (2015).
46631.
Eric W. Frey, Jingqiang Li, Sithara S. Wijerantne and CHING-HWA KIANG, Grant C-1632, (Rice University), “Reconstructing Multiple Free
Energy Pathways of DNA Stretching from Single Molecule Experiments”, The Journal of Physical Chemistry B, 119, 5132-5135, (2015).
46632.
Jingqiang Li, Sithara S. Wijeratne, Xiangyun Qui and CHING-HWA KIANG, Grant C-1632, (Rice University), “DNA Under Force: Mechanics,
Electrostatics and Hydration”, Nanomaterials, 5, 246-267, (2015).
46633.
Mateusz Borkowski, Piotr Morzyński, Roman Ciurylo, Paul S. Julienne, Mi Yan, Brian J. DeSalvo and THOMAS C. KILLIAN, Grant C-1844,
(Rice University), “Mass Scaling and Nonadiabatic Effects in Photoassociation Spectroscopy of Ultracold Strontium Atoms”, Physical Review A,
90, 032713(1-14), (2014).
46634.
Andrew L. Cooksy, C. A. Gottlieb, THOMAS C. KILLIAN, Grant C-1844, (Rice University), P. Thaddeus, Nimesh A. Patel, Ken H. Young and
M. C. McCarthy, “Vibrationally Excited C4H”, The Astrophysical Journal Supplement Series, 216, 30(1-13), (2015).
46635.
David R. Nanyes, Sarah E. Junco, Alexander B. Taylor, Angela K. Robinson, Nicolle L. Patterson, Ambika Shivarajpur, Jonathan Halloran, Seth
M. Hale, Yogeet Kaur, P. John Hart and CHONGWOO A. KIM, Grant AQ-1813, (The University of Texas Health Science Center at San
Antonio), “Multiple Polymer Architectures of Human Polyhomeotic Homolog 3 Sterile Alpha Motif”, Proteins, 82, 2823-2830, (2014).
46636.
Katie Schaukowitch, Jae-Yeol Joo, Xihiu Liu, Jonathan K. Watts, Carlos Martinez and TAE-KYUNG KIM, Grant I-1786, (The University of
Texas Southwestern Medical Center), “Enhancer RNA Facilitates NELF Release from Immediate Early Genes”, Molecular Cell, 56, 29-42, (2014).
46637.
Seung-Kyoon Kim, Hosuk Lee, Kyumin Han, Sang Cheol Kim, Yoonjung Choi, Sang-Wook Park, Geunu Bak, Younghoon Lee, Jung Kyoon Choi,
TAE-KYUNG KIM, Grant I-1786, (The University of Texas Southwestern Medical Center), Yong-Mahn Han and Daeyoup Lee, “SET7/9
Methylation of the Pluripotency Factor LIN28A Is a Nucleolar Localization Mechanism that Blocks let-7 Biogenesis in Human ESCs”, Cell Stem
Cell, 15, 735-749, (2014).
46638.
Yujun Yang and DOUGLAS J. KLEIN, Grant BD-0894, (Texas A&M University at Galveston), “Comparison Theorems on Resistance Distances
and Kirchhoff Indices of S, T-Isomers”, Discrete Applied Mathmetics, 175, 87-93, (2014).
46639.
DOUGLAS J. KLEIN, Grant BD-0894, (Texas A&M University at Galveston), “Ante in Galveston, Graph Embeddings, Combinatorial and
Gaussian Curvatures”, Ante Graovac – Life and Works, 225-242, (2014).
46640.
DOUGLAS J. KLEIN, Grant BD-0894, (Texas A&M University at Galveston), D. Bhattacharya, A. Panda and L. L. Griffin, “Adamantyl SuperStructures: Hyper-Adamantane, Hyper-Hyper-Adamantane, Toward Fractality – and More”, International Journal of Chemical Modeling, 6, 221230, (2015).
46641.
D. Bhattacharya, DOUGLAS J. KLEIN, Grant BD-0894, (Texas A&M University at Galveston), J. M. Oliva, L. L. Griffin, D. R. Alcoba and G.
E. Massaccesi, “Icosahedral Symmetry Super-Carborane and Beyond”, Chemical Physics Letters, 616-617, 16-19, (2014).
158
46642.
Yujun Yang and DOUGLAS J. KLEIN, Grant BD-0894, (Texas A&M University at Galveston), “Resistance Distances in Composite Graphs”,
Journal of Physics A: Mathematical and Theoretical, 47, 375203(1-20), (2014).
46643.
DOUGLAS J. KLEIN, Grant BD-0894, (Texas A&M University at Galveston) and Bholanath Mandal, “Local Symmetries for Molecular
Graphs”, MATCH Communications in Mathematical and in Computer Chemistry, 74, 247-258, (2015).
46644.
Alexandru T. Balaban, Debojit Bhattacharya and DOUGLAS J. KLEIN, Grant BD-0894, (Texas A&M University at Galveston), “Valence
Isomerizations of Bicyclo[4.2.0]Octatriene or Bicyclo[6.2.0]Decatetraene and of Their Hetero-Analogs: A Computational Study”, International
Journal of Chemical Modeling, 6, 201-220, (2015).
46645.
Debojit Bhattacharya, DOUGLAS J. KLEIN, Grant BD-0894, (Texas A&M University at Galveston) and Josep M. Oliva, “Carborane Super-
46646.
Yujin Yang and DOUGLAS J. KLEIN, Grant BD-0894, (Texas A&M University at Galveston), “A Note on the Kirchhoff and Additive Degree-
Nano-Tubes”, Chemical Physics Letters, 634, 71-76, (2015).
Kirchhoff Indices of Graphs”, Zeitschrift für Naturforschung, 70, 459-463, (2015).
46647.
Bryn M. Owen, Xunshan Ding, Donald A. Morgan, Katie Colbert Coate, Angie L. Bookout, Kamal Rahmouni, STEVEN A. KLIEWER, Grant I1558, (The University of Texas Southwestern Medical Center) and David J. Mangelsdorf, “FGF21 Acts Centrally to Induce Sympathetic Nerve
Activity, Energy Expenditure and Weight Loss”, Cell Metabolism, 20, 670-677, (2014).
46648.
Kathleen R. Markan, Meghan C. Naber, Magdalene K. Ameka, Maxwell D. Anderegg, David J. Mangelsdorf, STEVEN A. KLIEWER, Grant I1558, (The University of Texas Southwestern Medical Center), Moosa Mohammadi and Matthew J. Potthoff, “Circulating FGF21 Is Liver Derived
and Enhances Glucose Uptake During Refeeding and Overfeeding”, Diabetes, 63, 4057-4063, (2014).
46649.
Rucha Patel, Angie L. Bookout, Lilia Magomedova, Bryn M. Owen, Giulia P. Consiglio, Makoto Shimizu, Yuan Zhang, David J. Mangelsdorf,
STEVEN A. KLIEWER, Grant I-1558, (The University of Texas Southwestern Medical Center) and Carolyn L. Cummins, “Glucocorticoids
Regulate the Matabolic Hormone FGF21 in a Feed-Forward Loop”, Molecular Endocrinology, 29, 213-223, (2015).
46650.
Bryn M. Owen, David J. Mangelsdorf and STEVEN A. KLIEWER, Grant I-1558, (The University of Texas Southwestern Medical Center),
“Tissue-Specific Actions of the Metabolic Hormones FGF15/19 and FGF21”, Trends in Endocrinology and Metabolism, 26, 22-29, (2015).
46651.
Zhu Wang, Jonathan Stoltzfus, Young-jai You, Najju Ranjit, Hao Tang, Yang Xie, James B. Lok, David J. Mangelsdorf and STEVEN A.
KLIEWER, Grant I-1558, (The University of Texas Southwestern Medical Center), “The Nuclear Receptor DAF-12 Regulates Nutrient
Metabolism and Reproductive Growth in Nematodes”, PLoS Genetics, 11, e1005027(1-18), (2015).
46652.
Takeshi Katafuchi, Daria Esterházy, Andrew Lemoff, Xunshan Ding, Varun Sondhi, STEVEN A. KLIEWER, Grant I-1558, (The University of
Texas Southwestern Medical Center), Hamid Mirzaei and David J. Mangelsdorf, “Detection of FGF15 in Plasma by Stable Isotope Standards and
Capture by Anti-Peptide Antibodies and Targeted Mass Spectrometry”, Cell Metabolism, 21, 898-904, (2015).
46653.
CHE MING KO, Grant A-1358, (Texas A&M University), Taesoo Song, Feng Li, Vincenzo Greco and Salvatore Plumari, “Partonic Mean-Field
Effects on Matter and Antimatter Elliptic Flows”, Nuclear Physics A, 928, 234-246, (2014).
46654.
Taesoo Song, Su Houng Lee, Kenji Morita and CHE MING KO, Grant A-1358, (Texas A&M University), “Free Energy Versus Internal Engery
Potential for Heavy Quark Systems at Finite Temperature” Nuclear Physics A, 931, 607-611, (2014).
46655.
Taesoo Song and CHE MING KO, Grant A-1358, (Texas A&M University), “Modifications of the Pion-Production Threshold in the Nuclear
Medium in Heavy Ion Collisions and the Nuclear Symmetry Energy”, Physical Review C, 91, 014901(1-9), (2015).
46656.
Taesoo Song, CHE MING KO, Grant A-1358, (Texas A&M University) and Su Houng Lee, “Quarkonium Formation Time in Relativistic HeavyIon Collisions”, Physical Review C, 91, 044909(1-5), (2015).
46657.
Hamid Teimouri and ANATOLY B. KOLOMEISKY, Grant C-1559, (Rice University), “Development of Morphogen Gradient: The Role of
Dimension and Discreteness”, The Journal of Chemical Physics, 140, 085102(1-14), (2014).
46658.
ANATOLY B. KOLOMEISKY, Grant C-1559, (Rice University), Xintian Feng and Anna I. Krylov, “A Simple Kinetic Model for Singlet
Fission: A Role of Electronic and Entropic Contributions to Macroscopic Rates”, The Journal of Physical Chemistry C, 118, 5188-5195, (2014).
46659.
Xin Li and ANATOLY B. KOLOMEISKY, Grant C-1559, (Rice University) “A New Theoretical Approach to Analyze Complex Processes in
Cytoskeleton Proteins”, The Journal of Physical Chemistry B, 118, 2966-2972, (2014).
46660.
Xin Li, ANATOLY B. KOLOMEISKY, Grant C-1559, (Rice University) and Angelo Valleriani, “Pathway Structure Determination in Complex
Stochastic Networks with Non-Exponential Dwell Times”, The Journal of Chemical Physics, 140, 184102(1-6), (2014).
46661.
Alexandre Esadze, Catherine A. Kemme, ANATOLY B. KOLOMEISKY, Grant C-1559, (Rice University) and Junji Iwahara, “Positive and
Negative Impacts of Nonspecific Sites During Target Location by a Sequence-Specific DNA-Binding Protein: Origin of the Optimal Search at
Physiological Ionic Strength”, Nucleic Acids Research, 42, 7039-7046, (2014).
159
46662.
Xin Li, ANATOLY B. KOLOMEISKY, Grant C-1559, (Rice University) and Angelo Valleriani, “Stochastic Kinetics on Networks: When Slow
46663.
Xin Li and ANATOLY B. KOLOMEISKY, Grant C-1559, (Rice University), “Theoretical Analysis of Microtubule Dynamics at All Times”,
is Fast”, The Journal of Physical Chemistry B, 118, 10419-10425, (2014).
The Journal of Physical Chemistry B, 118, 13777-13784, (2014).
46664.
Xintian Feng, ANATOLY B. KOLOMEISKY, Grant C-1559, (Rice University) and Anna I. Krylov, “Dissecting the Effect of Morphology on
the Rates of Singlet Fission: Insights from Theory”, The Journal of Physical Chemistry C, 118, 19608-19617, (2014).
46665.
Shota Ushiba, Satoru Shoji, Kyoko Masui, JUNICHIRO KONO, Grant C-1509, (Rice University) and Satoshi Kawata, “Direct Laser Writing of
3D Architectures of Aligned Carbon Nanotubes”, Advanced Materials, 26, 5653-5657, (2014).
46666.
Shota Ushiba, Jordan Hoyt, Kyoko Masui, JUNICHIRO KONO, Grant C-1509, (Rice University), Satoshi Kawata and Satoru Shoji,
“Macroscopic Ensembles of Aligned Carbon Nanotubes in Bubble Imprints Studied by Polarized Raman Microscopy”, Journal of Nanomaterials,
632501(1-7), (2014).
46667.
R. R. Hartmann, JUNICHIRO KONO, Grant C-1509, (Rice University) and M. E. Portnoi, “Terahertz Science and Technology of Carbon
Nanomaterials”, Nanotechnology, 25, 322001(1-16), (2014).
46668.
Y. Sano, I. Kawayama, M. Tabata, K. A. Salek, H. Murakami, M. Wang, R. Vajtai, P. M. Ajayan, JUNICHIRO KONO, Grant C-1509, (Rice
University) and M. Tonouchi, “Imaging Molecular Adsorption and Desorption Dynamics on Graphene Using Terahertz Emission Spectroscopy”,
Scientific Reports, 4, 6046(1-5), (2014).
46669.
Ciyuan Qiu, Weilu Gao, Robert Vajtai, Pulickel M. Ajayan, JUNICHIRO KONO, Grant C-1509, (Rice University) and Qianfan Xu, “Efficient
Modulation of 1.55 μm Radiation with Gated Graphene on a Silicon Microring Resonator”, Nano Letters, 14, 6811-6815, (2014).
46670.
Hagen Telg, Erik H. Hároz, Juan G. Duque, Xiaomin Tu, Constantine Y. Khripin, Jeffrey A. Fagan, Ming Zheng, JUNICHIRO KONO, Grant C1509, (Rice University) and Stephen K. Doorn, “Diameter Dependence of TO Phonon Frequencies and the Kohn Anomaly in Armchair Single-Wall
Carbon Nanotubes”, Physical Review B, 90, 245422(1-7), (2014).
46671.
Lyubov V. Titova, Cary L. Pint, Qi Zhang, Robert H. Hauge, JUNICHIRO KONO, Grant C-1509, (Rice University) and Frank A. Hegmann,
“Generation of Terahertz Radiation by Optical Excitation of Aligned Carbon Nanotubes”, Nano Letters, 15, 3267-3272, (2015).
46672.
Erik H. Hároz, Juan G. Duque, Eduardo B. Barros, Hagen Telg, Jeffrey R. Simpson, Angela R. Hight Walker, Constantine Y. Khripin, Jeffrey A.
Fagan, Xiaomin Tu, Ming Zheng, JUNICHIRO KONO, Grant C-1509, (Rice University) and Stephen K. Doorn, “Asymmetric Excitation
Profiles in the Resonance Raman Response of Armchair Carbon Nanotubes”, Physical Review B, 91, 205446(1-11), (2015).
46673.
Yixuan Yu, Avni Jain, Adrein Guillaussier, Vikas Reddy Voggu, Thomas M. Truskett, Detlef-M. Smilgies and BRIAN A. KORGEL, Grant F1464, (The University of Texas at Austin), “Nanocrystal Superlattices that Exhibit Improved Order on Heating: An Example of Inverse Melting?”,
Faraday Discussions, 181, 181-192, (2015).
46674.
Brian W. Goodfellow, Yixuan Yu, Christian A. Bosoy, Detlet-M. Smilgies and BRIAN A. KORGEL, Grant F-1464, (The University of Texas at
Austin), “The Role of Ligand Packing Frustration in Body-Centered Cubic (bcc) Superlattices of Colloidal Nanocrystals”, The Journal of Physical
Chemistry Letters, 6, 2406-2412, (2015).
46675.
Raffaello Mazzaro, Mirko Locritani, Jennifer K. Molloy, Marco Montalti, Yixuan Yu, BRIAN A. KORGEL, Grant F-1464, (The University of
Texas at Austin), Giacomo Bergamini, Vittorio Morandi and Paola Ceroni, “Photoinduced Processes Between Pyrene-Functionalized Silicon
Nanocrystals and Carbon Allotropes”, Chemistry of Materials, 27, 4390-4397, (2015).
46676.
Yixuan Yu, Clare E. Rowland, Richard D. Schaller and BRIAN A. KORGEL, Grant F-1464, (The University of Texas at Austin), “Synthesis and
Ligand Exchange of Thiol-Capped Silicon Nanocrystals”, Langmuir, 31, 6886-6893, (2015).
46677.
Yixuan Yu, Brian W. Goodfellow, Michael R. Rasch, Christian Bosoy, Detlef-M. Smilgies and BRIAN A. KORGEL, Grant F-1464, (The
University of Texas at Austin), “Role of Halides in the Ordered Structure Transitions of Heated Gold Nanocrystal Superlattices”, Langmuir, 31,
6924-6932, (2015).
46678.
Yixuan Yu and BRIAN A. KORGEL, Grant F-1464, (The University of Texas at Austin), “Controlled Styrene Monolayer Capping of Silicon
Nanocrystals by Room Temperature Hydrosilylation”, Langmuir, 31, 6532-6537, (2015).
46679.
Maksym V. Kovalenko, Liberato Manna, Andreu Cabot, Zeger Hens, Dmitri V. Talapin, Cheri R. Kagan, Victor I. Klimov, Andrey L. Rogach,
Peter Reiss, Delia J. Milliron, Philippe Guyot-Sionnest, Gerasimos Konstantatos, Wolfgang J. Parak, Taeghwan Hyeon, BRIAN A. KORGEL,
Grant F-1464, (The University of Texas at Austin), Christopher B. Murray and Wolfgang Heiss, “Prospects of Nanoscience with Nanocrystals”,
ACS Nano, 9, 1012-1057, (2015).
160
46680.
C. Jackson Stolle, Richard D. Schaller and BRIAN A. KORGEL, Grant F-1464, (The University of Texas at Austin), “Efficient Carrier
Multiplication in Colloidal CulnSe2 Nanocrystals”, The Journal of Physical Chemistry Letters, 5, 3169-3174, (2014).
46681.
Timothy D. Bogart, Xiaotang Lu, Meng Gu, Chongmin Wang and BRIAN A. KORGEL, Grant F-1464, (The University of Texas at Austin),
“Enhancing the Lithiation Rate of Silicon Nanowires by the Inclusion of Tin”, RSC Advances, 4, 42022-42028, (2014).
46682.
Mirko Locritani, Yixuan Yu, Giacomo Bergamini, Massimo Baroncini, Jennifer K. Molloy, BRIAN A. KORGEL, Grant F-1464, (The University
of Texas at Austin) and Paola Ceroni, “Silicon Nanocrystals Functionalized with Pyrene Units: Efficient Light-Harvesting Antennae with Bright
Near-Infrared Emission”, The Journal of Physical Chemistry Letters, 5, 3325-3329, (2014).
46683.
Vivek Singh, Yixuan Yu, Qi-C. Sun, BRIAN A. KORGEL, Grant F-1464, (The University of Texas at Austin) and Prashant Nagpal, “Pseudodirect Bandgap Transitions in Silicon Nanocrystals: Effects on Optoelectronics and Thermoelectrics”, Nanoscale, 6, 14643-14647, (2014).
46684.
Anne-Cécile Lesage, Jie Yao, Fazle Hussain and DONALD J. KOURI, Grant E-0608, (University of Houston), “Low-Frequency Reflection-Data
Augmentation by an Inpainting Method: 1D Acoustic Media”, Geophysics, 80, 4(1-15), (2015).
46685.
Jie Yao, Anne-Cécile Lesage, Bernhard G. Bodmann, Fazle Hussain and DONALD J. KOURI, Grant E-0608, (University of Houston), “Inverse
Scattering Theory: Inverse Scattering Series Method for One Dimensional Non-Compact Support Potential”, Journal of Mathematical Physics, 55,
123512(1-15), (2014).
46686.
Ester J. Ocola, Hee Won Shin and JAAN LAANE, Grant A-0396, (Texas A&M University), “Infrared and Raman Spectra and Theoretical
Calculations for Benzocyclobutane in its Electronic Ground State”, Spectrachimica Acta Part A: Molecular and Biomolecular Spectroscopy, 136,
58-63, (2015).
46687.
Hong-Li Sheu, Niklas Meinander and JAAN LAANE, Grant A-0396, (Texas A&M University), “Infrared and Raman Spectra, Theoretical
Calculations, Conformations and Two-Dimensional Potential Energy Surface of 2-Cyclopenten-1-One Ethylene Ketal”, The Journal of Physical
Chemistry A, 119, 1478-1485, (2015).
46688.
Hye Jin Chun, Miklas Meinander, John R. Villarreal and JAAN LAANE, Grant A-0396, (Texas A&M University), “Vibrational Spectra,
Theoretical Calculations and Two-Dimensional Potential Energy Surface for the Ring-Puckering Vibrations of 2,4,7-Trioxa[3.3.0]Octane”, The
Journal of Physical Chemistry A, 119, 410-417, (2015).
46689.
Hong-Li Sheu, Praveenkumar Boopalachandran, Sunghwan Kim and JAAN LAANE, Grant A-0396, (Texas A&M University), “Infrared, Raman
and Ultraviolet Absorption Spectra and Theoretical Calculations and Structure of 2,3,5,6-Tetrafluoropyridine in its Ground and Excited Electronic
States”, Chemical Physics, 456, 28-33, (2015).
46690.
Yingnan Liu, Rudresh Ghosh, Di Wu, Ariel Ismach, Rodney Ruoff and KEJI LAI, Grant F-1814, (The University of Texas at Austin),
“Mesoscale Imperfections in MoS2 Atomic Layers Grown by a Vapor Transport Technique”, Nano Letters, 14, 4682-4686, (2014).
46691.
Joon-Seok Kim, Yingnan Liu, Weinan Zhu, Seohee Kim, Di Wu, Li Tao, Ananth Dodabalapur, KEJI LAI, Grant F-1814, (The University of
Texas at Austin) and Deji Akinwande, “Toward Air-Stable Multilayer Phosphorene Thin-Films and Transistors”, Scientific Reports, 5, 8989(1-7),
(2015).
46692.
Jens Adamczak and DAVID L. LAMBERT, Grant F-0634, (The University of Texas at Austin), “Carbon and Oxygen Abundances Across the
Hertzsprung Gap”, The Astrophysical Journal, 791, 58(1-12), (2014).
46693.
Kim A. Venn, Thomas H. Puzia, Mike Divell, Stephanie Côté, DAVID L. LAMBERT, Grant F-0634, (The University of Texas at Austin) and
Else Starkenburg, “Searching for Dust Around Hyper Metal Poor Stars”, The Astrophysical Journal, 791, 98(1-9), (2014).
46694.
N. Kameswara Rao, DAVID L. LAMBERT, Grant F-0634, (The University of Texas at Austin), Vincent M. Woolf and B. P. Hema, “HighResolution Optical Spectroscopy of the R Coronae Borealis Star V532 Ophiuchi at Maximum Light”, Publications of the Astronomical Society of
the Pacific, 126, 813-820, (2014).
46695.
Gajendra Pandey, N. Kameswara Rao, C. Simon Jeffery and DAVID L. LAMBERT, Grant F-0634, (The University of Texas at Austin), “On the
Binary Helium Star Dy Centauri: Chemical Composition and Evolutionary State”, The Astrophysical Journal, 793, 76(1-17), (2014).
46696.
Leonid S. Lyubimkov, DAVID L. LAMBERT, Grant F-0634, (The University of Texas at Austin), Sergey A. Korotin, Tamara M. Rachkovskaya
and Dmitry B. Poklad, “Carbon Abundance and the N/C Ratio in Atmospheres of A-, F- and G-Type Supergiants and Bright Giants”, Monthly
Notices of the Royal Astronomical Society, 446, 3447-3460, (2015).
46697.
A. M. Ritchey, S. R. Federman and DAVID L. LAMBERT, Grant F-0634, (The University of Texas at Austin), “The C14N/C15N Ratio in Diffuse
Molecular Clouds”, The Astrophysical Journal Letters, 804, L3(1-6), (2015).
46698.
N. Kameswara Rao and DAVID L. LAMBERT, Grant F-0634, (The University of Texas at Austin), “Mid-Infrared Variations of R Coronae
Borealis Stars”, Monthly Notices of the Royal Astronomical Society, 447, 3664-3677, (2015).
161
46699.
ALAN M. LAMBOWITZ, Grant F-1607, (The University of Texas at Austin) and Marlene Belfort, “Mobile Bacterial Group II Introns at the
Crux of Eukaryotic Evolution”, Microbiology Spectrum, 3(1), MDNA3-0050, (2014).
46700.
Lydia Kisley and CHRISTY F. LANDES, Grant C-1787, (Rice University), “Molecular Approaches to Chromatography Using Single Molecule
Spectroscopy”, Analytical Chemistry, 87, 83-98, (2015).
46701.
Drew M. Dolino, David Cooper, Swarna Ramaswamy, Henriette Jaurich, CHRISTY F. LANDES, Grant C-1787, (Rice University) and Vasanthi
Jayaraman, “Structural Dynamics of the Glycine-Binding Domain of the N-Methyl-D-Aspartate Receptor”, The Journal of Biological Chemistry,
290, 797-804, (2015).
46702.
Zhongjian Hu, Takuji Adachi, Ryan Haws, Bo Shuang, Robert J. Ono, Christopher W. Bielawski, CHRISTY F. LANDES, Grant C-1787, (Rice
University), Peter J. Rossky and David A. Vanden Bout, “Excitonic Energy Migration in Conjugated Polymers: The Critical Role of Interchain
Morphology”, Journal of the American Chemical Society, 136, 16023-16031, (2014).
46703.
Bo Shuang, David Cooper, J. Nick Taylor, Lydia Kisley, Jixin Chen, Wenxiao Wang, Chun Biu Li, Tamiki Komatsuzaki and CHRISTY F.
LANDES, Grant C-1787, (Rice University), “Fast Step Transition and State Identification (STaSI) for Discrete Single-Molecule Data Analysis”,
The Journal of Physical Chemistry Letters, 5, 3157-3161, (2014).
46704.
Lawrence J. Tauzin, Bo Shuang, Lydia Kisley, Andrea P. Mansur, Jixin Chen, Al de Leon, Rigoberto C. Advincula and CHRISTY F. LANDES,
Grant C-1787, (Rice University), “Charge-Dependent Transport Switching of Single Molecular Ions in a Weak Polyelectrolyte Multilayer”,
Langmuir, 30, 8391-8399, (2014).
46705.
Jixin Chen, Nitesh K. Poddar, Lawrence J. Tauzin, David Cooper, Anatoly B. Kolomeisky and CHRISTY F. LANDES, Grant C-1787, (Rice
University), “Single-Molecule FRET Studies of HIV TAR−DNA Hairpin Unfolding Dynamics”, The Journal of Physical Chemistry B, 118, 1213012139, (2014).
46706.
Chad P. Byers, Benjamin S. Hoener, Wei-Shun Chang, Mustafa Yorulmaz, Stephan Link and CHRISTY F. LANDES, Grant C-1787, (Rice
University), “Single-Particle Spectroscopy Reveals Heterogeneity in Electrochemical Tuning of the Localized Surface Plasmon”, The Journal of
46707.
Adelphe M. Mfuh, Yu Zhang, David E. Stephens, Anh X.T. Vo, Hadi D. Arman and OLEG V. LARIONOV, Grant AX-1788, (The University of
Texas at San Antonio), “Concise Total Synthesis of Trichodermamides A, B and C Enabled by an Efficient Construction of the 1,2-Oxazadecaline
Core”, Journal of the American Chemical Society, 137, 8050-8053, (2015).
46708.
David E. Stephens, Johant Lakey-Beitia, Gabriel Chavez, Carla Ilie, Hadi D. Arman and OLEG V. LARIONOV, Grant AX-1788, (The
University of Texas at San Antonio), “Experimental and Mechanistic Analysis of the Palladium-Catalyzed Oxidative C8-Selective C−H
Homocoupling of Quinoline N-Oxides”, Chemical Communications, 51, 9507-9510, (2015).
46709.
David E. Stephens, Johant Lakey-Beitia, Abdurrahmann C. Atesin, Tülay A. Ateşin, Garbiel Chavez, Hadi D. Arman and OLEG V. LARIONOV,
Grant AX-1788, (The University of Texas at San Antonio), “Palladium-Catalyzed C8-Selective C−H Arylation of Quinoline N-Oxides: Insights
into the Electronic, Steric and Solvation Effects on the Site Selectivity by Mechanistic and DFT Computational Studies”, ACS Catalysis, 5, 167175, (2015).
46710.
Myong-Chul Koag, Yi Kou, Hala Ouzon-Shubeita and SEONGMIN LEE, Grant F-1741, (The University of Texas at Austin), “Transition-State
Destabilization Reveals How Human DNA Polymerase β Proceeds Across the Chemically Unstable Lesion N7-Methylguanine”, Nucleic Acids
Research, 42, 8755-8766, (2014).
46711.
Fusheng Zhao, Jianbo Zeng, Md Masud Parvez Arnob, Po Sun, Ji Qi, Pratik Motwani, Mufaddal Gheewala, Chien-Hung Li, Andrew Paterson, Uli
Strych, Balakrishnan Raja, Richard C. Willson, John C. Wolfe, T. RANDALL LEE, Grant E-1320, (University of Houston) and Wei-Chuan Shih,
“Monolithic NPG Nanoparticles with Large Surface Area, Tunable Plasmonics and High-Density Internal Hot-Spots”, Nanoscale, 6, 8199-8207,
(2014).
46712.
Crystal A. Young, Sairoong Saowsupa, Audrey Hammack, Andrew A. Tangonan, Piched Anuragudom, Huiping Jia, Andrew C. Jamison, Sukon
Panichphant, Bruce E. Gnade and T. RANDALL LEE, Grant E-1320, (University of Houston), “Synthesis and Characterization of Poly(2,5Didecyl-1,4-Phenylene Vinylene), Poly(2,5-Didecyloxy-1,4-Phenylene Vinylene) and Their Alternating Copolymer”, Journal of Applied Polymer
Science, DOI: 10.1002/APP.41162, (2014).
46713.
Andrew S. Paterson, Balakrishnan Raja, Gavin Garvey, Arati Kolhatkar, Anna E.V. Hagström, Katerina Kourentze, T. RANDALL LEE, Grant E1320, (University of Houston) and Richard C. Willson, “Persistent Luminescence Strontium Aluminate Nanoparticles as Reporters in Lateral Flow
Assays”, Analytical Chemistry, 86, 9481-9488, (2014).
162
46714.
Xianglin Zhai, Han Ju Lee, Tian Tian, T. RANDALL LEE, Grant E-1320, (University of Houston) and Jayne C. Garno, “Nanoscale Lithography
Mediated by Surface Self-Assembly of 16-[3,5-Bis(Mercaptomethyl)Phenoxy]Hexadecanoic Acid on Au(111) Investigated by Scanning Probe
Microscopy”, Molecules, 19, 13010-13026, (2014).
46715.
Jack Deodato C. Jacob, T. RANDALL LEE, Grant E-1320, (University of Houston) and Steven Baldelli, “In Situ Vibrational Study of the
Reductive Desorption of Alkanethiol Monolayers on Gold by Sum Frequency Generation Spectroscopy”, The Journal of Physical Chemistry C,
118, 29126-29134, (2014).
46716.
Oussama Zenasni, Andrew C. Jamison, Maria D. Marquez and T. RANDALL LEE, Grant E-1320, (University of Houston), “Self-Assembled
Monolayers on Gold Generated from Terminally Perfluorinated Alkanethoils Bearing Propyl Vs. Ethyl Hydrocarbon Spacers”, Journal of Fluorine
Chemistry, 168, 128-136, (2014).
46717.
Thanachai Taka, Chatchawan Changtam, Pak Thaichana, Navakoon Kaewtunjai, Apirchart Suksamrarn, T. RANDALL LEE, Grant E-1320,
(University of Houston) and Wirote Tuntiwechapikul, “Curcuminoid Derivatives Enhance Telomerase Activity in an In Vitro TRAP Assay”,
Bioorganic and Medicinal Chemistry Letters, 24, 5242-5246, (2014).
46718.
Chien-Hung Li, Andrew C. Jamison, Supparesk Rittikulsittichai, Tai-Chou Lee and T. RANDALL LEE, Grant E-1320, (University of Houston),
“In Situ Growth of Hollow Gold−Silver Nanoshells Within Porous Silica Offers Tunable Plasmonic Extinctions and Enhanced Collo idal Stability”,
ACS APL Materials and Interfaces, 6, 19943-19950, (2014).
46719.
Orawan Khantamat, Chien-Hung Li, Fei Yu, Andrew C. Jamison, Wei-Chuan Shih, Chengzhi Cai and T. RANDALL LEE, Grant E-1320,
(University of Houston), “Gold Nanoshell-Decorated Silicone Surfaces for the Near-Infrared (NIR) Photothermal Destruction of the Pathogenic
Bacterium E. faecalis”, ACS APL Materials and Interfaces, 7, 3981-3993, (2015).
46720.
Han Ju Lee, Andrew C. Jamison and T. RANDALL LEE, Grant E-1320, (University of Houston), “Boc-Protected ω-Amino Alkanedithiols
Provide Chemically and Thermally Stable Amine-Terminated Monolayers on Gold”, Langmuir, 31, 2136-2146, (2015).
46721.
Arati G. Kolhatkar, Chamath Dannongoda, Katerina Kourentzi, Andrew C. Jamison, Ivan Nekrashevich, Archana Kar, Eliedonna Cacao, Ulrich
Strych, Irene Rusakova, Karen S. Martirosyan, Dmitri Litvinov, T. RANDALL LEE, Grant E-1320, (University of Houston) and Richard C.
Willson, “Enzymatic Synthesis of Magnetic Nanoparticles”, International Journal of Molecular Sciences, 16, 7535-7550, (2015).
46722.
Amin Shakiba, Andrew C. Jamison and T. RANDALL LEE, Grant E-1320, (University of Houston), “Poly(L-lysine) Interfaces via Dual Click
Reactions on Surface-Bound Custom-Designed Dithiol Adsorbates”, Langmuir, 31, 6154-6163, (2015).
46723.
Feng Hu, Blessy N. Kumpati and XIANGYANG LEI, Grant V-1815, (Lamar University), “Diaminophosphine Oxides as Preligands for NiCatalyzed Suzuki Cross-Coupling Reactions of Aryl Chlorides with Arylboronic Acids”, Tetrahedron Letters, 55, 7215-7218, (2014).
46724.
Feng Hu and XIANGYANG LEI, Grant V-1815, (Lamar University), “Synthesis of Diaryl Sulfones at Room Temperature: Cu-Catalyzed CrossCoupling of Arylsulfonyl Chlorides with Arylboronic Acids”, ChemCatChem, 7, 1539-1542, (2015).
46725.
Daniel S. Ginsburg, Timi Elvuchio Anlembom, Jianing Wang, Sanket R. Patel, BING LI, Grant I-1713, (The University of Texas Southwestern
Medical Center) and Alan G. Hinnebusch, “NuA4 Links Methylation of Histone H3 Lysines 4 and 36 to Acetylation of Histones H4 and H3”, The
Journal of Biological Chemistry, 289, 32656-32670, (2014).
46726.
Chun Ruan, Chul-Hwan Lee, Haochen Cui, Sheng Li and BING LI, Grant I-1713, (The University of Texas Southwestern Medical Center),
“Nucleosome Contact Triggers Conformational Changes of Rpd3S Driving High-Affinity H3K36me Nucleosome Engagement”, Cell Reports, 10,
204-215, (2015).
46727.
Yi Wang, Yanling Niu and BING LI, Grant I-1713, (The University of Texas Southwestern Medical Center), “Balancing Acts of SRI and an
Auto-Inhibitory Domain Specify Set2 Function at Transcribed Chromatin”, Nucleic Acids Research, 43, 4881-4892, (2015).
46728.
Cole W. Seifert, Suresh Pindi and GUIGEN LI, Grant D-1361, (Texas Tech University), “Asymmetric Carbamoyl Anion Additions to Chiral NPhosphonyl Imines via the GAP Chemistry Process and Stereoselectivity Enrichments”, The Journal of Organic Chemistry, 80, 447-452, (2015).
46729.
Guanghiu An, Wei Zhou, Xiaokang Xu, Yi Pan and GUIGEN LI, Grant D-1361, (Texas Tech University), “Solution-Phase-Peptide Synthesis
Without Purification of Column Chromatography and Recrystallization by Protecting Amino Acid Esters with Phosphinyl Chloride”, Heterocycles,
90, 1405-1418, (2015).
46730.
Guanghui An, Cole Seifert, Hao Sun, Yi Pan and GUIGEN LI, Grant D-1361, (Texas Tech University), “Group-Assisted Purification (GAP) for
46731.
Bo Jiang, Xing-Jun Tu, Xue Wang, Shu-Jiang Tu and GUIGEN LI, Grant D-1361, (Texas Tech University), “Copper(I)-Catalyzed
Protection of Amino Acids Using N-Phosphonyl Functional Groups”, Heterocycles, 90, 344-356, (2015).
Multicomponent Reaction Providing a New Access to Fully Substituted Thiophene Derivatives”, Organic Letters, 16, 3656-3659, (2014).
163
46732.
Bo Jiang, Wei Fan, Mu-Yan Sun, Qin Ye, Shu-Liang Wang, Shu-Jiang Tu and GUIGEN LI, Grant D-1361, (Texas Tech University), “Domino
Reaction of Arylglyoxals with Pyrazol-5-Amines: Selective Access to Pyrazolo-Fused 1,7-Naphthyridines, 1,3-Diazocanes and Pyrroles”, The
Journal of Organic Chemistry, 79, 5258-5268, (2014).
46733.
Guan-Hua Ma, Bo Jiang, Xing-Jun Tu, Yi Ning, Shu-Jiang Tu and GUIGEN LI, Grant D-1361, (Texas Tech University), “Synthesis of
Isocoumarins with Different Substituted Patterns via Passerini−Aldol Sequence”, Organic Letters, 16, 4504-4507, (2014).
46734.
Xing-Jun Tu, Wen-Juan Hao, Qin Ye, Shuang-Shuang Wang, Bo Jiang, GUIGEN LI, Grant D-1361, (Texas Tech University) and Shu-Jiang Tu,
“Four-Component Bicyclization Approaches to Skeletally Diverse Pyrazolo[3,4-b]Pyridine Derivatives”, The Journal of Organic Chemistry, 79,
11110-11118, (2014).
46735.
Zheng Yang, Bo Jiang, Wen-Juan Hao, Peng Zhou, Shu-Jiang Tu and GUIGEN LI, Grant D-1361, (Texas Tech University), “Synthesis of
Enaminones and Their Difluoroboron Complexes Through Domino Aryl Migration”, Chemical Communications, 51, 1267-1270, (2015).
46736.
Jian-Bo Xie, Siqi Lin, Jian Luo, Jianbin Wu, Timothy R. Winn and GUIGEN LI, Grant D-1361, (Texas Tech University), “Asymmetric Boron
Conjugate Addition to α,β-Unsaturated Carbonyl Compounds Catalyzed by CuOTf/Josiphos Under Non-Alkaline Conditions”, Organic Chemistry
Frontiers, 2, 42-46, (2015).
46737.
Yi Ning, Wei Fan, Wen-Juan Hao, Mu-Yan Sun, Bo Jiang, Shu-Jiang Tu and GUIGEN LI, Grant D-1361, (Texas Tech University), “Domino
[3+2+1] Heteroannulation for Stereoselective Synthesis of Anti-Pyrazolo[3,4-d][1,3]Oxazines”, Heterocycles, 91, 815-823, (2015).
46738.
Xuesong Wu, Ke Yang, Yan Zhao, Hao Sun, GUIGEN LI, Grant D-1361, (Texas Tech University) and Haibo Ge, “Cobalt-Catalysed SiteSelective Intra- and Intermolecular Dehydrogenative Amination of Unactivated sp3 Carbons”, Nature Communications, 6, 6462(1-10), (2015).
46739.
Zheng Yang, Wen-Juan Hao, Hai-Wei Xu, Shu-Liang Wang, Bo Jiang, GUIGEN LI, Grant D-1361, (Texas Tech University) and Shu-Jiang Tu,
“Base-Promoted Transannulation of Heterocyclic Enamines and 2,3-Epoxypropan-1-Ones: Regio- and Steroselective Synthesis of Fused Pyridines
and Pyrroles”, The Journal of Organic Chemistry, 80, 2781-2789, (2015).
46740.
Yuan-Yuan Pan, Ya-Nan Wu, Zhen-Zhen Chen, Wen-Juan Hao, GUIGEN LI, Grant D-1361, (Texas Tech University), Shu-Jiang Tu and Bo
Jiang, “Synthesis of 3-Iminoindol-2-Amines and Cyclic Enaminones via Palladium-Catalyzed Isocyanide Insertion-Cyclization”, The Journal of
Organic Chemistry, 80, 5764-5770, (2015).
46741.
Chang Shu, Xin Li and PINGWEI LI, Grant A-1816, (Texas A&M University), “The Mechanism of Double-Stranded DNA Sensing Through the
cGAS-STING Pathway”, Cytokine and Growth Factor Reviews, 25, 641-648, (2014).
46742.
CMS Collaboration, WEI LI, Grant C-1845, (Rice University), “Evidence for Collective Multiparticle Correlations in p-Pb Collisions”, Physical
Review Letters, 115, 012301(1-17), (2015).
46743.
CMS Collaboration, WEI LI, Grant C-1845, (Rice University), “Nuclear Effects on the Transverse Momentum Spectra of Charged Particles in pPb Collisions at SNN= 5.02 TeV” The European Physical Journal C, 75, 237(1-25), (2015).
46744.
CMS Collaboration, WEI LI, Grant C-1845, (Rice University), “Measurement of Prompt ψ(2S) to J/ψ Yield Ratios in Pb-Pb and p-p Collisions at
SNN = 2.76 TeV”, Physical Review Letters, 113, 262301(1-15), (2014).
46745.
CMS Collaboration, WEI LI, Grant C-1845, (Rice University), “Study of Z Production in PbPb and pp Collisions at SNN = 2.76 TeV in the
Dimuon and Dielectron Decay Channels”, Journal of High Energy Physics, DOI: 10.1007/JHEP03, (2015).
46746.
CMS Collaboration, WEI LI, Grant C-1845, (Rice University), “Long-Range Two-Particle Correlations of Strange Hadrons with Charged
Particles in pPb and PbPb Collisions at LHC Energies”, Physics Letters B, 742, 200-224, (2015).
46747.
CMS Collaboration, WEI LI, Grant C-1845, (Rice University), “Measurement of Jet Fragmentation in PbPb and pp Collisions at SNN = 2.76 TeV”,
Physical Review C, 90, 024908(1-20), (2014).
46748.
Yanwen Wu, Chengdong Zhang, N. Mohammadi Estakhri, Yang Zhao, Jisun Kim, Matt Zhang, Xing-Xiang Liu, Greg K. Pribil, Andrea Alù, ChihKang Shih and XIAOQIN (ELAINE) LI, Grant F-1662, (The University of Texas at Austin), “Intrinsic Optical Properties and Enhanced
Plasmonic Response of Epitaxial Silver”, Advanced Materials, 26, 6106-6110, (2014).
46749.
P. W. Mengyan, ROGER L. LICHTI, Grant D-1321, (Texas Tech University), B. B. Baker and G. Jayarathna, “Magnetic Order and Muon
Motion in VO2”, Journal of Physics: Conference Series, 551, 012017(1-6), (2014).
46750.
R. B. L. Vieira, R. C. Vilão, H. V. Alberto, J. M. Gil, A. Weidinger, B. B. Baker, P. W. Mengyan and ROGER L. LICHTI, Grant D-1321, (Texas
Tech University), “High-Field Study of Muonium States in HfO2 and ZrO2”, Journal of Physics: Conference Series, 551, 012048(1-6), (2014).
46751.
B. R. Carroll, ROGER L. LICHTI, Grant D-1321, (Texas Tech University), P. W. Mengyan, B. B. Baker, Y. G. Celebi, P. J. C. King, K. H.
Chow and I. Yonenaga, “Spectroscopic Identification of Shallow Muonium Acceptors in Si0.06Ge0.94”, Applied Physics Letters, 105, 122101(1-4),
(2014).
164
46752.
Sean P. McCormick, Michael J. Moore and PAUL A. LINDAHL, Grant A-1170, (Texas A&M University), “Detection of Labile Low-Molecular-
46753.
Mrinmoy Chakrabarti, Mirza Nofil Barlas, Sean P. McCormick, Lora S. Lindahl and PAUL A. LINDAHL, Grant A-1170, (Texas A&M
Mass Transition Metal Complexes in Mitochondria”, Biochemistry, 54, 3442-3453, (2015).
University), “Kinetics of Iron Import into Developing Mouse Organs Determined by a Pup-Swapping Method”, The Journal of Biological
Chemistry, 290, 520-528, (2015).
46754.
Mrinmoy Chakrabarti, Allison L. Cockrell, Jinkyu Park, Sean P. McCormick, Lora S. Lindahl and PAUL A. LINDAHL, Grant A-1170, (Texas
A&M University), “Speciation of Iron in Mouse Liver During Development, Iron Deficiency, IRP2 Deletion and Inflammatory Hepatitis”,
Metallomics, 7, 93-101, (2015).
46755.
Wei-Shun Chang, Fangfang Wen, Debadi Chakraborty, Man-Nung Su, Yue Zhang, Bo Shuang, Peter Nordlander, John E. Sader, Naomi J. Halas
and STEPHAN LINK, Grant C-1664, (Rice University), “Tuning the Acoustic Frequency of a Gold Nanodisk Through its Adhesion Layer”,
46756.
Mustafa Yorulmaz, Sara Nizzero, Anneli Hoggard, Lin-Yung Wang, Yi-Yu Cai, Man-Nung Su, Wei-Shun Chang and STEPHAN LINK, Grant
C-1664, (Rice University), “Single-Particle Absorption Spectroscopy by Photothermal Contrast”, Nano Letters, 15, 3041-3047, (2015).
46757.
Jihyeon Yeom, Bongjun Yeom, Henry Chan, Kyle W. Smith, Sergio Dominguez-Medina, Joong Hwan Bahng, Gongpu Zhao, Wei-Shun Chang,
Sung-Jin Chang, Andrey Chuvilin, Dzmitry Melnikau, Andrey L. Rogach, Peijun Zhang, STEPHAN LINK, Grant C-1664, (Rice University), Petr
Král and Nicholas A. Kotov, “Chiral Templating of Self-Assembling Nanostructures by Circularly Polarized Light”, Nature Materials, 14, 66-72,
(2015).
46758.
Chad P. Byers, Benjamin S. Hoener, Wei-Shun Chang, Mustafa Yorulmaz, STEPHAN LINK, Grant C-1664, (Rice University) and Christy F.
Landes, “Single-Particle Spectroscopy Reveals Heterogeneity in Electrochemical Tuning of the Localized Surface Plasmon”, The Journal of
46759.
Emilia Morosan, STEPHAN LINK, Grant C-1664, (Rice University), Peter Nordlander and Naomi J. Halas, “Impurity-Induced Plasmon
46760.
Jana Olson, Alejandro Manjavacas, Lifei Liu, Wei-Shun Chang, Benjamin Foerster, Nicholas S. King, Mark W. Knight, Peter Nordlander, Naomi J.
Halas and STEPHAN LINK, Grant C-1664, (Rice University), “Vivid, Full-Color Aluminum Plasmonic Pixels”, Proceedings of the National
46761.
Liane S. Slaughter, Lin-Yung Wang, Britain A. Willingham, Jana M. Olson, Pattanawit Swanglap, Sergio Dominguez-Medina and STEPHAN
LINK, Grant C-1664, (Rice University), “Plasmonic Polymers Unraveled Through Single Particle Spectroscopy”, Nanoscale, 6, 11451-11461,
(2014).
46762.
Simon P. Hastings, Pattanawit Swanglap, Zhaoxia Qian, Ying Fang, So-Jung Park, STEPHAN LINK, Grant C-1664, (Rice University), Nader
Engheta and Zahra Fakhraai, “Quadrupole-Enhanced Raman Scattering”, ACS Nano, 8, 9025-9034, (2014).
46763.
Simon P. Hastings, Zhaoxia Qian, Pattanawit Swanglap, Ying Fang, Nader Engheta, So-Jung Park, STEPHAN LINK, Grant C-1664, (Rice
University) and Zahra Fakhraai, “Modal Interference in Spiky Nanoshells”, Optics Express, 23, 11290-11311, (2015).
46764.
Jana Olson, Sergio Dominquez-Medina, Anneli Hoggard, Lin-Yung Wang, Wei-Shun Chang and STEPHAN LINK, Grant C-1664, (Rice
University), “Optical Charaterization of Single Plasmonic Nanoparticles”, Chemical Society Reviews, 44, 40-57, (2015).
46765.
Chi-Lun Chang and JEN LIOU, Grant I-1789, (The University of Texas Southwestern Medical Center), “Phosphatidylinositol, 4,5-Bisphosphate
Homeostasis Regualted by Nir2 and Nir3 Proteins at Endoplasmin Reticulum-Plasma Membrane Junctions”, The Journal of Biological Chemistry,
290, 14289-14301, (2015).
46766.
Douglas M. Anderson, Kelly M. Anderson, Chi-Lun Chang, Catherine A. Makarewich, Benjamin R. Nelson, John R. McAnally, Prasad Kasaragod,
John M. Shelton, JEN LIOU, Grant I-1789, (The University of Texas Southwestern Medical Center), Rhonda Bassel-Duby and Eric N. Olson, “A
Micropeptide Encoded by a Putative Long Noncoding RNA Regulates Muscle Performance”, Cell, 160, 595-606, (2015).
46767.
Eita Sasaki, Xuan Zhang, He G. Sun, Mei-Yeh Jade Lu, Tsung-lin Liu, Albert Ou, Jeng-yi Li, Yu-hsiang Chen, Steven E. Ealick and HUNG-WEN
LIU, Grant F-1511, (The University of Texas at Austin), “Co-opting Sulphur-Carrier Proteins from Primary Metabolic Pathways for 2-Thiosugar
Biosynthesis”, Nature, 510, 427-431, (2014).
46768.
Eta A. Isiorho, Byung-Sun Jeon, Nam Ho Kim, HUNG-WEN LIU, Grant F-1511, (The University of Texas at Austin) and Adrian T. KeatingeClay, “Structural Studies of the Spinosyn Forosaminyltransferase, SpnP”, Biochemistry, 53, 4292-4301, (2014).
165
46769.
Hak Joong Kim, Sei-hyun Choi, Byung-sun Jeon, Namho Kim, Rongson Pongdee, Qingquan Wu and HUNG-WEN LIU, Grant F-1511, (The
University of Texas at Austin), “Chemoenzymatic Synthesis of Spinosyn A”, Angewandte Chemie International Edition, 53, 13553-13557, (2014).
46770.
Yeonjin Ko, Mark W. Ruszczycky, Sei-Hyun Choi and HUNG-WEN LIU, Grant F-1511, (The University of Texas at Austin), “Mechanistic
Studies of the Radical S-Adenosylmethionine Enzyme DesII with TDP-D-Fucose”, Angewandte Chemie International Edition, 54, 860-863, (2015).
46771.
Mark W. Ruszczycky and HUNG-WEN LIU, Grant F-1511, (The University of Texas at Austin), “Mechanistic Enzymology of the Radical SAM
Enzyme DesII”, Israel Journal of Chemistry, 55, 315-324, (2015).
46772.
Takuya Hashimoto, Junko Hashimoto, Kuniko Teruya, Takashi Hirano, Kazuo Shin-ya, Haruo Ikeda, HUNG-WEN LIU, Grant F-1511, (The
University of Texas at Austin), Makoto Nishiyama and Tomohisa Kuzuyama, “Biosynthesis of Versipelostatin: Identification of an EnzymeCatalyzed [4+2]-Cycloaddition Required for Macrocyclization of Spirotetronate-Containing Polyketides”, Journal of the American Chemical
Society, 137, 572-575, (2015).
46773.
Christopher D. Fage, Eta A. Ishiorho, Yungnan Liu, Drew T. Wagner, HUNG-WEN LIU, Grant F-1511, (The University of Texas at Austin) and
Adrian T. Keatinge-Clay, “The Structure of SpnF, a Standalone Enzyme That Catalyzes [4+2] Cycloaddition”, Nature Chemical Biology, 11, 256258, (2015).
46774.
Geng-Min Lin, Sei-Hyun Choi, Mark W. Ruszczycky and HUNG-WEN LIU, Grant F-1511, (The University of Texas at Austin), “Mechanistic
Investigation of the Radical S-Adenosyl-L-Methionine Enzyme DesII Using Fluorinated Analogues”, Journal of the American Chemical Society,
137, 4964-4967, (2015).
46775.
Tao Lin, Lihui Gao, Xiaowei Zhao, JUN LIU, Grant AU-1714, (The University of Texas Health Science Center at Houston) and Steven J. Norris,
“Mutations in the Borrelia burgdorferi Flagellar Type III Secretion System Genes fliH and fliI Profoundly Affect Spirochete Flagellar Assembly,
Morphology, Motility, Structure and Cell Division”, MBio, 6, e00579-15(1-13), (2015).
46776.
Syed Z. Sultan, Padmapriya Sekar, Xiaowei Zhao, Akarsh Manne, JUN LIU, Grant AU-1714, (The University of Texas Health Science Center at
Houston), R. Mark Wooten and M. A. Motaleb, “Motor Rotation Is Essential for the Formation of the Periplasmic Flagellar Ribbon, Cellular
Morphology and Borrelia burgdorferi Persistence within Ixodes scapularis Tick and Murine Hosts”, Infection and Immunity, 83, 1765-1777,
(2015).
46777.
Bo Hu, Dustin R. Morado, William Margolin, John R. Rohde, Olivia Arizmendi, Wendy L. Picking, William D. Picking and JUN LIU, Grant AU1714, (The University of Texas Health Science Center at Houston), “Visualization of the Type III Secretion Sorting Platform of Shigella flexneri”,
Proceedings of the National Academy of Sciences, 112, 1047-1052, (2015).
46778.
Zhiqiang Wang, Shimeng Liu, Miyo Kakizaki, Yuuki Hirose, Yukiko Ishikawa, Hiromasa Funato, Masashi Yanagisawa, Yonghao Yu and
QINGHUA LIU, Grant I-1608, (The University of Texas Southwestern Medical Center), “Orexin/Hypocretin Activates mTOR Complex 1
(mTORC1) via an Erk/Akt-Independent and Calcium-Stimulated Lysosome v-ATPase Pathway”, The Journal of Biological Chemistry, 289, 3195031959, (2014).
46779.
Yan-Jiun Lee, Yadagiri Kurra, Yanyan Yang, Jessica Torres-Kolbus, Alexander Deiters and WENSHE LIU, Grant A-1715, (Texas A&M
University), “Genetically Encoded Unstrained Olefins for Live Cell Labeling with Tetrazine Dyes”, Chemical Communications, 50, 13085-13088,
(2014).
46780.
Yadagiri Kurra, Keturah A. Odoi, Yan-Jiun Lee, Yanyan Yang, Tongxiang Lu, Steven E. Wheeler, Jessica Torres-Kolbus, Alexander Deiters and
WENSHE LIU, Grant A-1715, (Texas A&M University), “Two Rapid Catalyst-Free Click Reactions for In Vivo Protein Labeling of Genetically
Encoded Strained Alkene/Alkyne Functionalities”, Bioconjugate Chemistry, 25, 1730-1738, (2014).
46781.
Xiangqian Kong, Limin Chen, Lianying Jiao, Xiangrui Jiang, Fulin Lian, Junyan Lu, Kongkai Zhu, Daohai Du, Jingqiu Liu, Hong Ding, Naixia
Zhang, Jingshan Shen, Mingyue Zheng, Kaixian Chen, XIN LIU, Grant I-1790, (The University of Texas Southwestern Medical Center),
Hualiang Jiang and Cheng Luo, “Astemizole Arrests the Proliferation of Cancer Cells by Disrupting the EZH2-EED Interaction of Polycomb
Repressive Complex 2”, Journal of Medicinal Chemistry, 57, 9512-9521, (2014).
46782.
Zhihong Xue, Qiaohong Ye, Simon R. Anson, Jichen Yang, Guanghua Xiao, David Kowbel, N. Louise Glass, Susan K. Crosthwaite and YI LIU,
Grant I-1560, (The University of Texas Southwestern Medical Center), “Transcriptional Interference by Antisense RNA is Required for Circadian
Clock Function”, Nature, 514, 650-653, (2014).
46783.
Joonseok Cha, Mian Zhou and YI LIU, Grant I-1560, (The University of Texas Southwestern Medical Center), “Mechanism of the Neurospora
Circadian Clock, a FREQUENCY-Centric View”, Biochemistry, 54, 150-156, (2015).
46784.
Joonseok Cha, Mian Zhou and YI LIU, Grant I-1560, (The University of Texas Southwestern Medical Center), “Methods to Study Molecular
Mechanisms of the Neurospora Circadian Clock”, Methods in Enzymology, 551, 137-151, (2014).
166
46785.
Qiuying Yang, Qiaohong Anne Ye and YI LIU, Grant I-1560, (The University of Texas Southwestern Medical Center), “Mechanism of siRNA
46786.
Hua Huang, Elena J. Levin, Shian Liu, Yonghong Bai, STEVE W. LOCKLESS, Grant A-1742, (Texas A&M University) and Ming Zhou,
Production from Repetitive DNA”, Genes and Development, 29, 526-537, (2015).
“Structure of a Membrane-Embedded Prenyltransferase Homologous to UBIAD1”, PLoS Biology, 12, e1001911(1-11), (2014).
46787.
Pallavi Mukherjee, Swayoma Banerjee, Amanda Wheeler, Lyndsay A. Ratliff, Sonia Irigoyen, L. Rene Garcia, STEVE W. LOCKLESS, Grant
A-1742, (Texas A&M University) and Wayne K. Versaw, “Live Imaging of Inorganic Phosphate in Plants with Cellular and Subcellular
Resolution, Plant Physiology, 167, 628-638, (2015).
46788.
STEVE W. LOCKLESS, Grant A-1742, (Texas A&M University), “Determinants of Cation Transport Selectivity: Equilibrium Binding and
Transport Kinetics”, The Journal of General Physiology, 146, 3-13, (2015).
46789.
Pei Dong, Yu Zhu, Jing Zhang, Cheng Peng, Zheng Yan, Lei Li, Zhiwei Peng, Gedeng Ruan, Wanyao Xiao, Hong Lin, James M. Tour and JUN
LOU, Grant C-1716, (Rice University), “Graphene on Metal Grids as the Transparent Conductive Material for Dye Sensitized Solar Cell”, The
Journal of Physical Chemistry C, 118, 25863-25868, (2014).
46790.
Pei Dong, Yu Zhu, Jing Zhang, Feng Hao, Jingjie Wu, Sidong Lei, Hong Lin, Robert H. Huage, James M. Tour and JUN LOU, Grant C-1716,
(Rice University), “Vertically Aligned Carbon Nanotubes/Graphene Hybrid Electrode as a TCO- and Pt-Free Flexible Cathode for Application in
Solar Cells”, Journal of Materials Chemistry A, 2, 20902-20907, (2014).
46791.
Sina Najmaei, Jiangtan Yuan, Jing Zhang, Pulickel Ajayan and JUN LOU, Grant C-1716, (Rice University), “Synthesis and Defect Investigation
of Two-Dimensional Molybdenum Disulfide Atomic Layers”, Accounts of Chemical Research, 48, 31-40, (2015).
46792.
Sina Najmaei, Adnen Mlayah, Arnaud Arbouet, Christian Girard, Jean Léotin and JUN LOU, Grant C-1716, (Rice University), “Plasmonic
Pumping of Excitonic Photoluminescence in Hybrid MoS2−Au Nanostructures”, ACS Nano, 8, 12682-12689, (2014).
46793.
Jae-Hwang Lee, Phillip E. Loya, JUN LOU, Grant C-1716, (Rice University) and Edwin L. Thomas, “Dynamic Mechanical Behavior of
Multilayer Graphene via Supersonic Projectile Penetration”, Science, 346, 1092-1096, (2014).
46794.
Yimin Kang, Sina Najmaei, Zheng Liu, Yanjun Bao, Yumin Wang, Xing Zhu, Naomi J. Halas, Peter Nordlander, Pulickel M. Ajayan, JUN LOU,
Grant C-1716, (Rice University) and Zheyu Fang, “Plasmonic Hot Electron Induced Structural Phase Transition in a MoS2 Monolayer”, Advanced
Materials, 26, 6467-6471, (2014).
46795.
Zheng Liu, Matin Amani, Sina Najmaei, Quan Xu, Xiaolong Zou, Wu Zhou, Ting Yu, Caiyu Qiu, A. Glen Birdwell, Frank J. Crowne, Robert
Vajtai, Boris I. Yakobson, Zhenhai Xia, Madan Dubey, Pulickel M. Ajayan and JUN LOU, Grant C-1716, (Rice University), “Strain and Structure
Heterogeneity in MoS2 Atomic Layers Grown by Chemical Vapour Deposition”, Nature Communications, 5, 5246(1-9), (2014).
46796.
Sina Najmaei, Matin Amani, Matthew L. Chin, Zheng Liu, A. Glen Birdwell, Terrance P. O’Regan, Pulickel M. Ajayan, Madan Dubey and JUN
LOU, Grant C-1716, (Rice University), “Electrical Transport Properties of Polycrystalline Monolayer Molybdenum Disulfide”, ACS Nano, 8,
7930-7937, (2014).
46797.
Yongji Gong, Gang Shi, Zhuhua Zhang, Wu Zhou, Jeil Jung, Weilu Gao, Lulu Ma, Yang Yang, Shubin Yang, Ge You, Robert Vajtai, Qianfan Xu,
Allan H. MacDonald, Boris I. Yakobson, JUN LOU, Grant C-1716, (Rice University), Zheng Liu and Pulickel M. Ajayan, “Direct Chemical
Conversion of Graphene to Boron- and Nitrogen- and Carbon-Containing Atomic Layers”, Nature Communications, 5, 3193(1-8), (2014).
46798.
Panduka B. Koswatta, Jayanta Das, Muhammed Yousufuddin and CARL J. LOVELY, Grant Y-1362, (The University of Texas at Arlington),
“Studies Towards the Leucetta-Derived Alkaloids Spirocalcaridine A and B – Possible Biosynthetic Implications”, European Journal of Organic
Chemistry, 2603-2613, (2015).
46799.
Abhisek Ray, Sabuj Mukherjee, Jayanta Das, Manoj K. Bhandari, Hongwang Du, Muhammed Yousufuddin and CARL J. LOVELY, Grant Y1362, (The University of Texas at Arlington), “Preparation and Diels-Alder Reactions of 1’-Heterosubsituted Vinylimidazoles”, Tetrahedron
Letters, 56, 3518-3522, (2015).
46800.
VASSILIY LUBCHENKO, Grant E-1765, (University of Houston), “On the Mechanism of Activated Transport in Glassy Liquids”, The Journal
of Physical Chemistry B, 118, 13744-13759, (2014).
46801.
Dmytro Bevzenko and VASSILIY LUBCHENKO, Grant E-1765, (University of Houston), “Self-Consistent Elastic Continuum Theory of
Degenerate, Equilibrium Aperiodic Solids”, The Journal of Chemical Physics, 141, 174502(1-22), (2014).
46802.
M. Okunishi, ROBERT R. LUCCHESE, Grant A-1020, (Texas A&M University), T. Morishita and K. Ueda, “Rescattering Photoelectron
Spectroscopy of Small Molecules”, Journal of Electron Spectroscopy and Related Phenomena, 195, 313-319, (2014).
167
46803.
Jesús A. López-Domínguez, ROBERT R. LUCCHESE, Grant A-1020, (Texas A&M University), K. D. Fulfer, David Hardy, E. D. Poliakoff and
A. A. Aguilar, “Vibrationally Specific Photoionization Cross Sections of Acrolein Leading to the X 2A’ Ionic State”, The Journal of Chemical
Physics, 141, 094301(1-7), (2014).
46804.
U. Jacovella, D. M. P. Holland, S. Boyé-Péronne, D. Joyeux, L. E. Archer, N. de Oliveira, L. Nahon, ROBERT R. LUCCHESE, Grant A-1020,
(Texas A&M University), Hong Xu and S. T. Pratt, “High-Resolution Photoabsorption Spectrum of Jet-Cooled Propyne”, The Journal of Chemical
Physics, 141, 114303(1-14), (2014).
46805.
J. Jose and ROBERT R. LUCCHESE, Grant A-1020, (Texas A&M University), “Vibrational Effects in the Shape Resonant Photoionization
+
Leading to the A2T1u State of SF ” Chemical Physics, 447, 64-70, (2015).
46806.
6
Chih-Wei Fan, Baozhi Chen, Irene Franco, Jianming Lu, Heping Shi, Shuguang Wei, Changguang Wang, Xiaofeng Wu, Wei Tang, Michael G.
Roth, Noelle S. Williams, Emilio Hirsch, Chuo Chen and LAWRENCE LUM, Grant I-1665, (The University of Texas Southwestern Medical
Center), “The Hedgehog Pathway Effector Smoothened Exihibits Signaling Competency in the Absence of Ciliary Accumulation”, Chemistry and
Biology, 21, 1-10, (2014).
46807.
Ozlem Kulak, Hua Chen, Brody Holohan, Xiaofeng Wu, Huawei He, Dominika Borek, Zbyszek Otwinowski, Kiyoshi Yamaguchi, Lauren A.
Garofalo, Zhiqiang Ma, Woodring Wright, Chuo Chen, Jerry W. Shay, Xuewu Zhang and LAWRENCE LUM, Grant I-1665, (The University of
Texas Southwestern Medical Center), “Disruption of Wnt/β-Catenin Signaling and Telomeric Shortening Are Inextricable Consequences of
Tankyrase Inhibition in Human Cells”, Molecular and Cellular Biology, 35, 2425-2435, (2015).
46808.
Rubina Tuladhar and LAWRENCE LUM, Grant I-1665, (The University of Texas Southwestern Medical Center), “Fatty Acyl Donor Selectivity
in Membrane Bound O-Acyltransferases and Communal Cell Fate Decision-Making”, Biochemical Society Transactions, 43, 235-239, (2015).
46809.
Ozlem Kulak, Kiyoshi Yamaguchi and LAWRENCE LUM, Grant I-1665, (The University of Texas Southwestern Medical Center),
“Identification of Therapeutic Small-Molecule Leads in Cultured Cells Using Multiplexed Pathway Reporter Readouts”, Methods in Molecular
Biology, 1263, 3-14, (2015).
46810.
Se Ra Kwon, Ju-Won Jeon and JODIE L. LUTKENHAUS, Grant A-1766, (Texas A&M University), “Sprayable, Paintable Layer-by-Layer
Polyaniline Nanofiber/Graphene Electrodes”, RSC Advances, 5, 14994-15001, (2015).
46811.
Ju-Won Jeon, Libing Zhang, JODIE L. LUTKENHAUS, Grant A-1766, (Texas A&M University), Dhrubojyoti D. Laskar, John P. Lemmon,
Daiwon Choi, Manjula I. Nandasiri, Ali Hashmi, Jie Xu, Radha K. Motkuri, Carlos A. Fernandez, Jian Liu, Melvin P. Tucker, Peter B. McGrail,
Bin Yang and Satish K. Nune, “ Controlling Porosity in Lignin-Derived Nanoporous Carbon for Supercapacitor Applications”, ChemSusChem
Communications, 8, 428-432, (2015).
46812.
Ju-Won Jeon, Se Ra Kwon and JODIE L. LUTKENHAUS, Grant A-1766, (Texas A&M University), “Polyaniline Nanofiber/Electrochemically
Reduced Graphene Oxide Layer-by-Layer Electrodes for Electrochemical Energy Storage”, Journal of Materials Chemistry A, 3, 3757-3767,
(2015).
46813.
Xingcheng Lin, Nathanial R. Eddy, Jeffrey K. Noel, Paul C. Whitford, Qinghua Wang, JIANPENG MA, Grant Q-1512, (Baylor College of
Medicine) and José N. Onuchic, “Order and Disorder Control the Functional Rearrangement of Influenza Hemagglutinin”, Proceedings of the
National Academy of Sciences, 111, 12049-12054, (2014).
46814.
Tianwu Zang, Linglin Yu, Chong Zhang and JIANPENG MA, Grant Q-1512, (Baylor College of Medicine), “Parallel Continuous Simulated
Tempering and its Applications in Large-Scale Molecular Simulations”, The Journal of Chemical Physics, 141, 044113(1-10), (2014).
46815.
J. Velasco, Jr., Y. Lee, F. Zhang, K. Myhro, D. Tran, M. Deo, D. Smirnov, ALLAN H. MACDONALD, Grant F-1473, (The University of Texas
at Austin) and C. N. Lau, “Competing Ordered States with Filling Factor Two in Bilayer Graphene”, Nature Communications, 5, 4450(1-5), (2014).
46816.
Ming Xie, Guru Khalsa and ALLAN H. MACDONALD, Grant F-1473, (The University of Texas at Austin), “Optical Conductivity of the t2g
Two-Dimensional Electron Gas”, Physical Review B, 89, 245417(1-9), (2014).
46817.
Karin Everschor-Sitte, Matthias Sitte and ALLAN H. MACDONALD, Grant F-1473, (The University of Texas at Austin), “Half-Metallic
Magnetism and the Search for Better Spin Valves”, Journal of Applied Physics, 116, 083906(1-6), (2014).
46818.
Hua Chen, Andrew D. Kent ALLAN H. MACDONALD, Grant F-1473, (The University of Texas at Austin) and Inti Sodemann, “Nonlocal
Transport Mediated by Spin Supercurrents”, Physical Review B, 90, 220401(1-5), (2014).
46819.
Fengcheng Wu, Inti Sodemann, Yasufumi Araki, ALLAN H. MACDONALD, Grant F-1473, (The University of Texas at Austin) and Thierry
Jolicoeur, “SO(5) Symmetry in the Quantum Hall Effect in Graphene”, Physical Review B, 90, 235432(1-10), (2014).
46820.
Yasufumi Araki, Guru Khalsa and ALLAN H. MACDONALD, Grant F-1473, (The University of Texas at Austin), “Weak Localization, Spin
Relaxation and Spin Diffusion: Crossover between Weak and Strong Rashba Coupling Limits”, Physical Review B, 90, 125309(1-11), (2014).
168
46821.
Xiao Li, Fan Zhang, Qian Niu and ALLAN H. MACDONALD, Grant F-1473, (The University of Texas at Austin), “Spontaneous Layer-
46822.
Stevan Nadj-Perge, Ilya K. Drozdov, Jian Li, Hua Chen, Sangjun Jeon, Jungpil Seo, ALLAN H. MACDONALD, Grant F-1473, (The University
Pseudospin Domain Walls in Bilayer Graphene”, Physical Review Letters, 113, 116803(1-5), (2014).
of Texas at Austin), B. Andrei Bernevig and Ali Yazdani, “Observation of Majorana Fermions in Ferromagnetic Atomic Chains on a
Superconductor”, Science, 346, 602-607, (2014).
46823.
Jian Li, Hua Chen, Ilya K. Drozdov, A. Yazdani, B. Andrei Bernevig and ALLAN H. MACDONALD, Grant F-1473, (The University of Texas at
Austin), “ Topological Superconductivity Induced by Ferromagnetic Metal Chains”, Physical Review B, 90, 235433(1-17), (2014).
46824.
Jeil Jung, Ashley M. DaSilva, ALLAN H. MACDONALD, Grant F-1473, (The University of Texas at Austin) and Shaffique Adam, “Origin of
Band Gaps in Graphene on Hexagonal Boron Nitride”, Nature Communications, 6, 6308(1-11), (2015).
46825.
A. Pertsova, C. M. Canali and ALLAN H. MACDONALD, Grant F-1473, (The University of Texas at Austin), “Thin Films of a Three-
46826.
Jeil Jung, Marco Polini and ALLAN H. MACDONALD, Grant F-1473, (The University of Texas at Austin), “Persistent Current States in Bilayer
Dimensional Topological Insulator in a Strong Magnetic Field: Microscopic Study”, Physical Review B, 91, 075430(1-5), (2015).
Graphene”, Physical Review B, 91, 155423(1-6), (2015).
46827.
Yang Shu, Zachary S. Breitbach, Milan K. Dissanayake, Sirantha Perera, Joseph M. Aslan, Nagham Alatrash, FREDERICK M.
MACDONNELL, Grant Y-1301, (The University of Texas at Arlington) and Daniel W. Armstrong, “Enantiomeric Separations of Ruthenium (II)
Polypyridyl Complexes Using HPLC with Cyclofructan Chiral Stationary Phases”, Chirality, 27, 64-70, (2015).
46828.
Vu H. Le, Matthew R. McGuire, Pooja Ahuja, FREDERICK M. MACDONNELL, Grant Y-1301, (The University of Texas at Arlington) and
Edwin A. Lewis, “Thermodynamic Investigations of [(phen)2Ru(tatpp)Ru(phen)2]4+ Interactions with B-DNA”, The Journal of Physical Chemistry
B, 119, 65-71, (2015).
46829.
Peng Fu and JOHN B. MACMILLAN, Grant I-1689, (The University of Texas Southwestern Medical Center), “Spithioneines A and B, Two
New Bohemamine Derivatives Possessing Ergothioneine Moiety from a Marine-Derived Streptomyces spinoverrucosus”, Organic Letters, 17,
3046-3049, (2015).
46830.
Peng Fu and JOHN B. MACMILLAN, Grant I-1689, (The University of Texas Southwestern Medical Center), “Thiasporines A−C, Thiazine and
Thiazole Derivatives from a Marine-Derived Actinomycetospora chlora”, Journal of Natural Products, 78, 548-551, (2015).
46831.
Jie Chen, Panduka Koswatta, J. Robb DeBergh, Peng Fu, Ende Pan, JOHN B. MACMILLAN, Grant I-1689, (The University of Texas
Southwestern Medical Center) and Joseph M. Ready, “Structure Elucidation of Nigricanoside A Through Enantioselective Total Synthesis”,
Chemical Science, DOI: 10.1039/c5sc00281h, (2015).
46832.
Malia B. Potts, Elizabeth A. McMillan, Tracy I. Rosales, Hyun Seok Kim, Yi-Hung Ou, Jason E. Toombs, Rolf A. Brekken, Mark D. Minden,
JOHN B. MACMILLAN, Grant I-1689, (The University of Texas Southwestern Medical Center) and Michael A. White, “Mode of Action and
Pharmacogenomic Biomarkers for Exceptional Responders to Didemnin B”, Nature Chemical Biology, DOI: 10.1038/nchembio.1797, (2015).
46833.
Peng Fu, Matthew Jamison, Scott La and JOHN B. MACMILLAN, Grant I-1689, (The University of Texas Southwestern Medical Center),
“Inducamides A−C, Chlorinated Alkaloids from an RNA Polymerase Mutant Strain of Streptomyces sp.”, Organic Letters, 16, 5656-5659, (2014).
46834.
Stanislav M. Avdoshenko, Sai Sriharsha M. Konda and DMITRII E. MAKAROV, Grant F-1514, (The University of Texas at Austin), “On the
Calculation of Internal Forces in Mechanically Stressed Polyatomic Molecules”, The Journal of Chemical Physics, 141, 134115(1-8), (2014).
46835.
DMITRII E. MAKAROV, Grant F-1514, (The University of Texas at Austin), “Communication: Does Force Spectroscopy of Biomolecules
Probe Their Intrinsic Dymanic Properties?”, The Journal of Chemical Physics, 141, 241103(1-4), (2014).
46836.
Stanislav M. Avdoshenko and DMITRII E. MAKAROV, Grant F-1514, (The University of Texas at Austin), “Finding Mechanochemical
46837.
Bryn M. Owen, Xunshan Ding, Donald A. Morgan, Katie Colbert Coate, Angie L. Bookout, Kamal Rahmouni, Steven A. Kliewer and DAVlD
Pathways and Barriers Without Transition State Search”, The Journal of Chemical Physics, 142, 174106(1-6), (2015).
J. MANGELSDORF, Grant I-1275, (The University of Texas Southwestern Medical Center), "FGF21 Acts Centrally to Induce Sympathetic
Nerve Activity, Energy Expenditure and Weight Loss", Cell Metabolism, 20, 1-8, (2014).
46838.
Kathleen R. Markan, Meghan C. Naber, Magdalene K. Ameka, Maxwell D. Anderegg, DAVID J. MANGELSDORF, Grant I-1275, (The
University of Texas Southwestern Medical Center), Steven A. Kliewer, Moosa Mohammadi and Matthew J. Potthoff, "Circulating FGF21 Is
Liver Derived and Enhances Glucose Uptake During Refeeding and Overfeeding", Diabetes, 63, 4057-4063, (2014).
46839.
Rucha Patel, Angie L. Bookout, Lilia Mogomedova, Bryn M. Owen, Guilia P. Consiglio, Makoto Shimizu, Yuan Zhang, DAVID J.
MANGELSDORF, Grant I-1275, (The University of Texas Southwestern Medical Center), Steven A. Kliewer and Carolyn L. Cummins,
"Glucocorticoids Regulate the Metabolic Hormone FGF21 in a FeedForward Loop", Molecular Endocrinology, 29, 213-223, (2015).
169
46840.
Bryn Owen, DAVID J. MANGELSDORF, Grant I-1275, (The University of Texas Southwestern Medical Center) and Steven A. Kliewer,
"Tissue-Specific Actions of the Metabolic Hormones FGF15/19 and FGF21", Trends in Endocrinology and Metabolism , 26, 22-29, (2015).
46841.
Zhu Wang, Jonathan Stoltzfus, Young-jai You, Najju Ranjit, Hao Tang, Yang Xie, James B. Lok, DAVID J. MANGELSDORF, Grant
I-1275, (The University of Texas Southwestern Medical Center) and Steven A. Kliewer, "The Nuclear Receptor DAF-12 Regulates Nutrient
Metabolism and Reproductive Growth in Nematodes", PLoS Genetics, 11, e1005027(1-18), (2015).
46842.
Takeshi Katafuchi, Daria Esterházy, Andrew Lemoff, Xunshan Ding, Varun Sondhi, Steven A. Kliewer, Hamid Mirzaei and DAVID J.
MANGELSDORF, Grant I-1275, (The University of Texas Southwestern Medical Center), "Detection of FGF15 in Plasma by Stable
Isotope Standards and Capture by Anti-peptide Antibodies and Targeted Mass Spectrometry", Cell Metabolism , 21, 898-904, (2015).
46843.
Virginie Mansuy-Aubert, Laurent Gautron, Syann Lee, Angie L. Bookout, Christine Kusminski , Kai Sun, Yuan Zhang, Philipp E.
Scherer, DAVID J. MANGELSDORF, Grant I-1275, (The University of Texas Southwestern Medical Center) and Joel K. Elmquist, "Loss
of the Liver X Receptor LXRα/β in Peripheral Sensory Neurons Modifies Energy Expenditure", eLife, 4, e06667(1-12), (2015).
46844.
Arturo Gutierrez, Ruimin Qiao, Liping Wang, Wanli Yang, Feng Wang and ARUMUGAM MANTHIRAM, Grant
F-1254, (The
University of Texas at Austin), "High-Capacity, Aliovalently Doped Oli vin e LiMn 1− 3 x / 2 V x □ x / 2 P O 4 C ath od es Without Carbon Coating",
Chemistry of Materials , 26, 3016-3026, (2014).
46845.
ARUMUGAM MANTHIRAM, Grant F-1254, (The University of Texas at Austin), Yongzhu Fu, Sheng-Heng Chung, Chenxi Zu and
YuSheng Su, "Rechargeable Lithium-Sulfur Batteries", Chemical Reviews, 114, 11751-11787, (2014).
46846.
Arturo Gutierrez and ARUMUGAM MANTHIRAM, Grant F-1254, (The University of Texas at Austin), "MicrowaveAssisted
Solvothermal Synthesis of Spinel AV2O4 (M = Mg, Mn, Fe and Co)", Inorganic Chemistry, 53, 8570-8576, (2014).
46847.
Daeil Yoon and ARUMUGAM MANTHIRAM, Grant F-1254, (The University of Texas at Austin), "Hydrogen Tungsten Bronze as a
Decoking Agent for Long-Life, Natural Gas-Fueled Solid Oxide Fuel Cells", Energy and Environmental Science, 7, 3069-3076, (2014).
46848.
Matthew West, Soa-Jin Sher and ARUMUGAM MANTHIRAM, Grant F-1254, (The University of Texas at Austin), "Effects of In
Substitution in Y1−xInxBaCo3ZnO7+δ (0≤ x ≤ 0.5) Cathodes for Intermediate Temperature Solid Oxide Fuel Cells", Journal of Power Sources,
271, 252-261, (2014).
46849.
Daeil Yoon and ARUMUGAM MANTHIRAM, Grant F-1254, (The University of Texas at Austin), "Hydrocarbon-Fueled Solid Oxide
Fuel Cells with Surface-Modified, Hydroxylated Sn/Ni−Ce 0.8Gd0.2O1.9 Heterogeneous Catalyst Anode", Journal of Materials Chemistry A, 2,
17041-17046, (2014).
46850.
Xingde Xiang, James C. Knight, Weishan Li and ARUMUGAM MANTHIRAM, Grant F-1254, (The University of Texas at Austin),
"Understanding the Effect of Co3+ Substitution on the Electrochemical Properties of Lithium-Rich Layered Oxide Cathodes for Lithium-Ion
Batteries", The Journal of Physical Chemistry C, 118, 21826-21833, (2014).
46851.
Matthew West and ARUMUGAM MANTHIRAM, Grant F-1254, (The University of Texas at Austin), "Improved Phase Stability and
Electrochemical Performance of (Y,In,Ca)BaCo3ZnO7+δ Cathodes for Intermediate Temperature Solid Oxide Fuel Cells", International Journal
of Hydrogen Energy, 39, 19722-19730, (2014).
46852.
"Understanding the Influence of Composition and Synthesis Temperature on Oxygen Loss, Reversible Capacity and Electrochemical Behavior
of xLi2MnO3-(1 – x)LiCoO2 Cathodes in the First Cycle", The Journal of Physical Chemistry C, 118, 23553-23558, (2014).
46853.
Xingwen Yu and ARUMUGAM MANTHIRAM, Grant F-1254, (The University of Texas at Austin), "Catalyst-Selective, Scalable
Membraneless Alkaline Direct Formate Fuel Cells", Applied Catalysis B: Environmental , 165, 63-67, (2015).
46854.
Chih-Liang Wang, Jin-Yun Liao, Sheng-Heng Chung and ARUMUGAM MANTHIRAM, Grant F-1254, (The University of Texas at Austin),
"Carbonized Eggshell Membranes as a Natural and Abundant Counter Electrode for Efficient DyeSensitized Solar Cells", Advanced Energy
Materials, 5, 1401524(1-4), (2015).
46855.
Matthew West, Christina Ortiz and ARUMUGAM MANTHIRAM, Grant F-1254, (The University of Texas at Austin), “High-Performance
Y 0.9In0. 1BaCo 3(Zn,Fe)O7 + δ swedenborgite-Type Oxide Cathodes for Reduced Temperature Solid Oxide Fuel Cells", International Journal of
Hydrogen Energy, 40, 1186-1194, (2015).
46856.
James C. Knight, Pat Nandakumar, Wang Hay Kan and ARUMUGAM MANTHIRAM, Grant F-1254, (The University of Texas at
Austin), "Effect of Ru Substitution on the First Charge-Discharge Cycle of Lithium-Rich Layered Oxides", Journal of Materials Chemistry
A, 3, 2006-2011, (2015).
170
46857.
James C. Knight, Soosairaj Therese and ARUMUGAM MANTHIRAM, Grant F-1254, (The University of Texas at Austin), "Delithiation
Mechanism in Acid of Spinel LiMn 2-x M x O 4 (M = Cr, Fe, Co and Ni) Cathodes", Journal of The Electrochemical Society, 162, A426-A431,
(2015).
46858.
Chih-Liang Wang, Jin-Yun Liao, Yubao Zhao and ARUMUGAM MANTHIRAM, Grant F-1254, (The University of Texas at Austin),
"Template-Free TiO2 Hollow Submicrospheres Embedded with SnO2 Nanobeans as a Versatile Scattering Layer for Dye-Sensitized Solar
Cells",Chemical Communications, 51, 2848-2850, (2015).
46859.
Matthew West and ARUMUGAM MANTHIRAM, Grant F-1254, (The University of Texas at Austin), "Synthesis of 3-Dimensional
Silver Networks and Their Application in Solid Oxide Fuel Cells", International Journal of Hydrogen Energy, 40, 4234-4240, (2015).
46860.
Xingwen Yu and ARUMUGAM MANTHIRAM, Grant F-1254, (The University of Texas at Austin), "MnNiCoO4/N-MWCNT
Nanocomposite Catalyst with High Selectivity in Membraneless Direct Formate Fuel Cells and Bifunctional Activity for Oxygen
Electrochemistry", Catalysis Science and Technology , 5, 2072-2075, (2015).
46861.
W. H. Kan, A. Huq and ARUMUGAM MANTHIRAM, Grant F-1254, (The University of Texas at Austin), "The First Fe-Based Na+-Ion
Cathode with Two Distinct Types of Polyanions: Fe3P5SiO19”, Chemical Communications, 51, 10447-10450, (2015).
46862.
"Sensitivity and Intricacy of Cationic Substitutions on the First Charge/Discharge Cycle of Lithium-Rich Layered Oxide Cathodes", Journal
of The Electrochemical Society, 162, A1662-A1666, (2015).
46863.
Aashiq H. Kachroo, Jon M. Laurent, Christopher M. Yellman, Austin G. Meyer, Claus O. Wilke and EDWARD M. MARCOTTE, Grant
F-1515, (The University of Texas at Austin), "Systematic Humanization of Yeast Genes Reveals Conserved Functions and Genetic
Modularity", Science, 348, 921-925, (2015).
46864.
Taejoon Kwon, Mei-I Chung, Rakhi Gupta, Julie C. Baker, John B. Wallingford and EDWARD M. MARCOTTE, Grant F-1515, (The
University of Texas at Austin), "Identifying Direct Targets of Transcription Factor Rfx2 That Coordinate Ciliogenesis and Cell
Movement", Genomics Data , 2, 192-194, (2014).
46865.
Richa Sardana, Xin Liu, Sander Granneman, Jieyi Zhu, Michael Gill, Ophelia Papoulas, EDWARD M. MARCOTTE, Grant F-1515, (The
University of Texas at Austin), David Tollervey, Carl C. Correll and Arlen W. Johnson, "The DEAHbox Helicase Dhr1 Dissociates U3
from the Pre-rRNA to Promote Formation of the Central Pseudoknot", PLoS Biology, 13, e1002083(1-25), (2015).
46866.
lnsuk Lee, Eiru Kim and EDWARD M. MARCOTTE, Grant F-1515, (The University of Texas at Austin) "Modes of Interaction
Between Individuals Dominate the Topologies of Real World Networks", PLoS One, 10, e0121248(1-12), (2015).
46867.
Jagannath Swaminathan, Alexander A. Boulgakov and EDWARD M. MARCOTTE, Grant F-1515, (The University of Texas at
Austin), "A Theoretical Justification for Single Molecule Peptide Sequencing", PLoS Computational Biology, 11, e1004080(1-17),
(2015).
46868.
Katherine A. Brown, Xiaoping Yang, Desmond Schipper, Justin W. Hall, Lauren J. DePue, Annie J. Gnanam, Jonathan F. Arambula,
Jessica N. Jones, Jagannath Swaminathan, Yakhya Dieye, Jamuna Vadivelu, Don J. Chandler, EDWARD M. MARCOTTE, Grant F1515, (The University of Texas at Austin), Jonathan L. Sessler, Lauren I. R. Ehrlich and Richard A. Jones, "A Self-Assembling
Lanthanide Molecular Nanoparticle for Optical Imaging", Dalton Transactions, 44, 2667-2675, (2015).
46869.
Richard A. Jones, Annie Jnanam, Jonathan F. Arambula, Jessica N. Jones, Jagannath Swaminathan, Xiaoping Yang, Desmond Schipper,
Justin W. Hall, Lauren J. DePue, Yakhya Dieye, Jamuna Vadivelu, Don J. Chandler, EDWARD M. MARCOTTE, Grant F-1515, (The
University of Texas at Austin), Jonathan L. Sessler, Lauren I. R. Ehrlich and Katherine A. Brown, "Lanthanide Nano-Drums: A New
Class of Molecular Nanoparticles for Potential Biomedical Applications", Faraday Discussions , 175, 241-255, (2014).
46870.
Peter Glarborg, Birgitte Halaburt, PAUL MARSHALL, Grant B-1174, (University of North Texas), Adrian Giullory, Jürgen Troe, Morten
Thellefsen and Kurt Christensen, “Oxidation of Reduced Sulfur Species: Carbon Disulfide”, The Journal of Physical Chemistry A, 118, 6798-6809,
(2014).
46871.
I. M. Alecu and PAUL MARSHALL, Grant B-1174, (University of North Texas), “Computational Study of the Thermochemistry of N2O5 and the
Kinetics of the Reaction N2O5 + H2O → 2 HNO3”, The Journal of Physical Chemistry A, 118, 11405-11416, (2014).
46872.
PAUL MARSHALL, Grant B-1174, (University of North Texas) and Peter Glarborg, “Ab Initio and Kinetic Modeling Studies of Formic Acid
Oxidation”, Proceedings of the Combustion Institute, 35, 153-160, (2015).
46873.
Sean Ayling, Yide Gao and PAUL MARSHALL, Grant B-1174, (University of North Texas), “Kinetic Studies of the Reaction of Atomic Sulfur
with Acetylene”, Proceedings of the Combustion Institute, 35, 215-222, (2015).
171
46874.
Yide Gao, I. M. Alecu, A. Goumri and PAUL MARSHALL, Grant B-1174, (University of North Texas), “High-Temperature Kinetics of the
Reaction between Chlorine Atoms and Hydrogen Sulfide”, Chemical Physics Letters, 624, 83-86, (2015).
46875.
Tapio Sorvajärvi, Jan Viljanen, Juha Toivonen, PAUL MARSHALL, Grant B-1174, (University of North Texas) and Peter Glarborg, “Rate
Constant and Thermochemistry for K + O2 + N2 = KO2 + N2”, The Journal of Physical Chemistry A, 119, 3329-3336, (2015).
46876.
Avishek Saha, Chengmin Jiang, ANGEL A. MARTI-ARBONA, Grant C-1743, (Rice University), “Carbon Nanotube Networks on Different
Platforms”, Carbon, 79, 1-18, (2014).
46877.
Chengmin Jiang, Avishek Saha, Colin C. Young, Daniel Paul Hashim, Carolyn E. Ramirez, Pulickel M. Ajayan, Matteo Pasquali and ANGEL A.
MARTI-ARBONA, Grant C-1743, (Rice University), “Macroscopic Nanotube Fibers Spun from Single-Walled Carbon Nanotube
Polyelectrolytes”, ACS Nano, 8, 9107-9112, (2014).
46878.
Kewei Huang, Chengmin Jiang and ANGEL A. MARTI-ARBONA, Grant C-1743, (Rice University), “Ascertaining Free Histidine from
Mixtures with Histidine-Containing Proteins Using Time-Resolved Photoluminescence Spectroscopy”, The Journal of Physical Chemistry A, 118,
10353-10358, (2014).
46879.
Ruquan Ye, Zhiwei Peng, Andrew Metzger, Jian Lin, Jason A. Mann, Kewei Huang, Changsheng Xiang, Xiujun Fan, Errol L.G. Samuel, Lawrence
B. Alemany, ANGEL A. MARTI-ARBONA, Grant C-1743, (Rice University) and James M. Tour, “Bandgap Engineering of Coal-Derived
Graphene Quantum Dots”, ACS APL Materials and Interfaces, 7, 7041-7048, (2015).
46880.
ANGEL A. MARTI-ARBONA, Grant C-1743, (Rice University), “Metal Complexes and Time-Resolved Photoluminescence Spectroscopy for
Sensing Applications”, Journal of Photochemistry and Photobiology A: Chemistry, 307-308, 35-47, (2015).
46881.
Kexuan Huang and CALEB D. MARTIN, Grant AA-1846, (Baylor University), “Ring Expansion Reactions of Pentaphenylborole with Dipolar
Molecules as a Route to Seven-Membered Boron Heterocycles”, Inorganic Chemistry, 54, 1869-1875, (2015).
46882.
Shannon A. Couchman, Trevor K. Thompson, David J.D. Wilson, Jason L. Dutton and CALEB D. MARTIN, Grant AA-1846, (Baylor
University), “Investigating the Ring Expansion Reaction of Pentaphenylborole and an Azide”, Chemical Communications, 50, 11724-11726,
(2014).
46883.
Shawn Blumberg and STEPHEN F. MARTIN, Grant F-0652, (The University of Texas at Austin), “4-(Phenylazo)diphenylamine (PDA): A
Universal Indicator for the Colorimetric Titration of Strong Bases, Lewis Acids and Hydride Reducing Agents”, Tetrahedron Letters, 56, 36743678, (2015).
46884.
Jingyue Yang, Daniel Knueppel, Bo Cheng, Douglas Mans and STEPHEN F. MARTIN, Grant F-0652, (The University of Texas at Austin),
“Approaches to Polycyclic 1,4-Dioxygenated Xanthones. Application to Total Synthesis of the Aglycone of IB-00208”, Organic Letters, 17, 114117, (2015).
46885.
Zhiguo Bian, Christopher C. Marvin, Martin Pettersson and STEPHEN F. MARTIN, Grant F-0652, (The University of Texas at Austin),
“Enantioselective Total Syntheses of Citrinadins A and B. Stereochemical Revision of Their Assigned Structures”, Journal of the American
Chemical Society, 136, 14184-14192, (2014).
46886.
Simon Hardy and STEPHEN F. MARTIN, Grant F-0652, (The University of Texas at Austin), “Multicomponent, Mannich-Type Assembly
Process for Generating Novel, Biologically-Active 2-Arylpiperidines and Derivatives”, Tetrahedron, 70, 7142-7157, (2014).
46887.
James J. Shan, Brett A. Granger and STEPHEN F. MARTIN, Grant F-0652, (The University of Texas at Austin), “Evolution of a Stragegy for
Preparing Bioactive Small Molecules by Sequential Multicomponent Assembly Processes, Cyclizations and Diversification”, Organic and
Biomolecular Chemistry, 12, 7659-7672, (2014).
46888.
James M. Myslinski, John H. Clements and STEPHEN F. MARTIN, Grant F-0652, (The University of Texas at Austin), “Protein-Ligand
Interactions: Probing the Energetics of a Putative Cation-π Interaction”, Bioorganic and Medicinal Chemistry Letters, 24, 3164-3167, (2014).
46889.
Monika Fuxreiter, Ágnes Tóth-Petróczy, Daniel A. Kraut, ANDREAS MATOUSCHEK, Grant F-1817, (The University of Texas at Austin),
Roderick Y.H. Lim, Bin Xue, Lukasz Kurgan and Vladimir N. Uversky, “Disordered Proteinaceous Machines”, Chemical Reviews, 114, 68066843, (2014).
46890.
Robin van der Lee, Benjamin Lang, Kai Kruse, Jörg Gsponer, Natalia Sánchez de Groot, Martijn A. Huynen, ANDREAS MATOUSCHEK,
Grant F-1817, (The University of Texas at Austin), Monika Fuxreiter and M. Madan Babu, “Intrinsically Disordered Segments Affect Protein
Half-Life in the Cell and During Evolution”, Cell Reports, 8, 1832-1844, (2014).
46891.
Joe R. Cannon, Kirby Martinez-Fonts, Scott A. Robotham, ANDREAS MATOUSCHEK, Grant F-1817, (The University of Texas at Austin) and
Jennifer S. Brodbelt, “Top-Down 193-nm Ultraviolet Photodissociation Mass Spectrometry for Simultaneous Determination of Polyubiquitin Chain
Length and Topology”, Analytical Chemistry, 87, 1812-1820, (2015).
172
46892.
Susan Fishbain, Tomonao Inobe, Eitan Israeli, Sreenivas Chavali, Houqing Yu, Grace Kago, M. Madan Babu and ANDREAS T.
MATOUSCHEK, Grant F-1817, (The University of Texas at Austin), “Sequence Composition of Disordered Regions Fine-Tunes Protein HalfLife”, Nature Structural and Molecular Biology, 22, 214-221, (2015).
46893.
Ravikrishna Vallakati, Brian J. Lundy, Santa Jansone-Popova and JEREMY A. MAY, Grant E-1744, (University of Houston), “Biomimetic
Synthesis and Studies Toward Enantioselective Synthesis of Flindersial Alkaloids”, Chirality, 27, 14-17, (2015).
46894.
Thien S. Nguyen, Michelle S. Yang and JEREMY A. MAY, Grant E-1744, (University of Houston), “Experimental Mechanistic Insight Into the
BINOL-Catalyzed Enantioselective Conjugate Addition of Boronates to Enones”, Tetrahedron Letters, 56, 3337-3341, (2015).
46895.
Xianzhe Wang and JENNIFER A. MAYNARD, Grant F-1767, (The University of Texas at Austin), “The Bordetella Adenylate Cyclase Repeatin-Toxin (RTX) Domain Is Immunodominant and Elicits Neutralizing Antibodies”, The Journal of Biological Chemistry, 290, 3576-3591, (2015).
46896.
Jennifer L. Johnson, Kevin C. Entzminger, Jeongmin Hyun, Sibel Kalyoncu, David P. Heaner, Jr., Ivan A. Morales, Aly Sheppard, James C.
Gumbart, JENNIFER A. MAYNARD, Grant F-1767, (The University of Texas at Austin) and Raquel L. Lieberman, “Structural and Biophysical
Characterization of an Epitope-Specific Engineered Fab Fragment and Complexation With Membrane Proteins:
Implications for Co-
Crystallization”, Section D: Biological Crystallography, D71, 896-906, (2015).
46897.
Michael T. Perfetti, Brandi M. Baughman, Bradley M. Dickson, Yunxiang Mu, Gaofeng Cui, Pavel Mader, Aiping Dong, Jacqueline L. Norris,
Scott B. Rothbart, Brian D. Strahl, Peter J. Brown, William P. Janzen, Cheryl H. Arrowsmith, Georges Mer, KEVIN MCBRIDE, Grant G-1847,
(The University of Texas M. D. Anderson Cancer Center), Lindsey I. James and Stephen V. Frye “Identification of a Fragment-Like Small
Molecule Ligand for the Methyl-Lysine Binding Protein, 53BP1”, ACS Chemical Biology, 10, 1072-1081, (2015).
46898.
Ha T.M. Le, Nadia S. El-Hamdi and OGNJEN Š. MILJANIĆ, Grant E-1768, (University of Houston), “Benzobisimidazole Cruciform
Fluorophores”, The Journal of Organic Chemistry, 80, 5210-5217, (2015).
46899.
Teng-Hao Chen, Ilya Popov, Yu-Chun Chuang, Yu-Sheng Chen and OGNJEN Š. MILJANIĆ, Grant E-1768, (University of Houston), “A
Mesoporous Metal−Organic Framework Based on a Shape-Persistent Macrocycle”, Chemical Communications, 51, 6340-6342, (2015).
46900.
Christopher H. Hendon, Kate E. Wittering, Teng-Hao Chen, Watchereeya Kaveevivitchai, Ilya Popov, Keith T. Butler, Chick C. Wilson, Dyanne L.
Cruickshank, OGNJEN Š. MILJANIĆ, Grant E-1768, (University of Houston) and Aron Walsh, “Absorbate-Induced Piezochromism in a Porous
Molecular Crystal”, Nano Letters, 15, 2149-2154, (2015).
46901.
Chia-Wei Hsu and OGNJEN Š. MILJANIĆ, Grant E-1768, (University of Houston), “Adsorption-Driven Self-Sorting of Dynamic Imine
Libraries”, Angewandte Chemie International Edition, 54, 2219-2222, (2015).
46902.
Ilya Popov, Teng-Hao Chen, Sergey Belyakov, Olafs Daugulis, Steven E. Wheeler and OGNJEN Š. MILJANIĆ, Grant E-1768, (University of
Houston), “Macrocycle Embrace: Encapsulation of Fluoroarenes by m-Phenylene Ethynylene Host”, Chemistry: A European Journal, 21, 27502754, (2015).
46903.
Teng-Hao Chen, Ilya Popov, Watchareeya Kaveevivitchai, Yu-Chun Chuang, Yu-Sheng Chen, Olafs Daugulis, Allan J. Jacobson and OGNJEN Š.
MILJANIĆ, Grant E-1768, (University of Houston), “Thermally Robust and Porous Noncovalent Organic Framework With High Affinity for
Fluorocarbons and CFCs”, Nature Communications, 5, 5131(1-8), (2014).
46904.
Teng-Hao Chen, Ilya Popov, Watchareeya Kaveevivitchai and OGNJEN Š. MILJANIĆ, Grant E-1768, (University of Houston), “Metal−Organic
Frameworks: Rise of the Ligands”, Chemistry of Materials, 26, 4322-4325, (2014).
46905.
Rio Carlo Lirag and OGNJEN Š. MILJANIĆ, Grant E-1768, (University of Houston), “Four Acid-Catalysed Dehydration Reactions Proceed
Without Interference”, Chemical Communications, 50, 9401-9404, (2014).
46906.
Musabbir A. Saeed, Ha T.M. Le and OGNJEN Š. MILJANIĆ, Grant E-1768, (University of Houston), “Benzobisoxazole Cruciforms as
Fluorescent Sensors”, Accounts of Chemical Research, 47, 2074-2083, (2014).
46907.
Richa Sharma, April M. Sawvel, Bastian Barton, Angang Dong, Raffaella Buonsanti, Anna Llordes, Eric Schaible, Stephanus Axnanda, Zhi Liu,
Jeffrey J. Urban, Dennis Nordlund, Christian Kisielowski and DELIA J. MILLIRON, Grant F-1848, (The University of Texas at Austin),
“Nanocrystal Superlattice Embedded within an Inorganic Semiconducting Matrix by in Situ Ligand Exchange: Fabrication and Morphology”,
Chemistry of Materials, 27, 2755-2758, (2015).
46908.
Alina M. Schimpf, Sebastien D. Lounis, Evan L. Runnerstrom, DELIA J. MILLIRON, Grant F-1848, (The University of Texas at Austin) and
Daniel R. Gamelin, “Redox Chemistries and Plasmon Energies of Photodoped In2O3 and Sn-Doped In2O3 (ITO) Nanocrystals”, Journal of the
46909.
Ankit Agrawal, Ilka Kriegel and DELIA J. MILLIRON, Grant F-1848, (The University of Texas at Austin), “Shape-Dependent Field
Enhancement and Plasmon Resonance of Oxide Nanocrystals”, The Journal of Physical Chemistry C, 119, 6227-6238, (2015).
173
46910.
Ajay Singh, Amita Singh, Jim Ciston, Karen Bustillo, Dennis Nordlund and DELIA J. MILLIRON, Grant F-1848, (The University of Texas at
Austin), “Synergistic Role of Dopants on the Morphology of Alloyed Copper Chalcogenide Nanocrystals”, Journal of the American Chemical
Society, 137, 6464-6467, (2015).
46911.
Daniel V. Nickel, Michael T. Ruggiero, Timothy M. Korter and DANIEL MITTLEMAN, Grant C-1850, (Rice University), “Terahertz DisorderLocalized Rotational Modes and Lattice Vibrational Modes in the Orientationally-Disordered and Ordered Phases of Camphor”, Physical
46912.
Fabien Gelat, Claire Lacomme, Olivier Berger, Laurent Gavara and JEAN-LUC MONTCHAMP, Grant P-1666, (Texas Christian University),
“Synthesis of (Phosphonomethyl)phosphinate Pyrophosphate Analogues via the Phospha-Claisen Condensation”, Organic and Biomolecular
Chemistry, 13, 825-833, (2015).
46913.
Binod K. Rai, Iain W.H. Oswald, Jiakui K. Wang, Gregory T. McCandless, Julia Y. Chan and EMILIA MOROSAN, Grant C-1791, (Rice
University), “Superconductivity in Single Crystals of Lu3T4Ge13−x (T = Co, Rh, Os) and Y3T4Ge13−x (T = Ir, Rh, Os)”, Chemistry of Materials, 27,
2488-2494, (2015).
46914.
Binod K. Rai and EMILIA MOROSAN, Grant C-1791, (Rice University), “Intermediate Valence in Single Crystals of (Lu1−x Ybx)3Rh4Ge13 (0 ≤ x
≤ 1)”, APL Materials, 3, 041511(1-8), (2015).
46915.
Paul R. Abel, Kyle C. Klavetter, Adam Heller and CHARLES B. MULLINS, Grant F-1436, (The University of Texas at Austin), “Thin
Nanocolumnar Ge0.9Se0.1 Films Are Rapidly Lithiated/Delithiated”, The Journal of Physical Chemistry C, 118, 17407-17412, (2014).
46916.
Wen-Yueh Yu, Gregory M. Mullen, David W. Flaherty and CHARLES B. MULLINS, Grant F-1436, (The University of Texas at Austin),
“Selective Hydrogen Production from Formic Acid Decomposition on Pd−Au Bimetallic Surfaces”, Journal of the American Chemical Society,
136, 11070-11078, (2014).
46917.
Kyle C. Klavetter, Stephany Garcia, Naween Dahal, Jonathan L. Snider, J. Pedro de Souza, Trevor H. Cell, Mark A. Cassara, Adam Heller, Simon
M. Humphrey and CHARLES B. MULLINS, Grant F-1436, (The University of Texas at Austin), “Li- and Na-Reduction Products of MesoCo3O4 Form High-Rate, Stably Cycling Battery Anode Materials”, Journal of Materials Chemsitry A, 2, 14209-14221, (2014).
46918.
Kyle C. Klavette, Jonathan L. Snider, J. Pedro de Souza, Han Tu, Trevor H. Cell, Joon Hee Cho, Christopher J. Ellison, Adam Heller and
CHARLES B. MULLINS, Grant F-1436, (The University of Texas at Austin), “A Free-Standing, Flexible Lithium-Ion Anode Formed from an
Air-Dried Slurry Cast of High Tap Density SnO2, CMC Polymer Binder and Super-P Li”, Journal of Materials Chemistry A, 2, 14459-14467,
(2014).
46919.
William D. Chemelewski, Jacob R. Rosenstock and CHARLES B. MULLINS, Grant F-1436, (The University of Texas at Austin),
“Electrodeposition of Ni-Doped FeOOH Oxygen Evolution Reaction Catalyst for Photoelectrochemical Water Splitting” Journal of Materials
Chemistry A, 2, 14957-14962, (2014).
46920.
Paul R. Abel, Meredith G. Fields, Adam Heller and CHARLES B. MULLINS, Grant F-1436, (The University of Texas at Austin),
“Tin−Germanium Alloys as Anode Materials for Sodium-Ion Batteries”, ACS APL Materials and Interfaces, 6, 15860-15867, (2014).
46921.
Gregory M. Mullen and CHARLES B. MULLINS, Grant F-1436, (The University of Texas at Austin), “Water’s Place in Au Catalysis”, Science,
345, 1564-1565, (2014).
46922.
Paul R. Abel, Kyle C. Klavetter, Karalee Jarvis, Adam Heller and CHARLES B. MULLINS, Grant F-1436, (The University of Texas at Austin),
“Sub-Stoichiometric Germanium Sulfide Thin-Films as a High-Rate Lithium Storage Material”, Journal of Materials Chemistry A, 2, 19011-19018,
(2014).
46923.
Alexander J.E. Rettie, Shirin Mozaffari, Martin D. McDaniel, Kristen N. Pearson, John G. Ekerdt, John T. Markert and CHARLES B. MULLINS,
Grant F-1436, (The University of Texas at Austin), “Pulsed Laser Deposition of Epitaxial and Polycrystalline Bismuth Vanadate Thin Films”, The
Journal of Physical Chemistry C, 118, 26543-26550, (2014).
46924.
Alexander J.E. Rettie, William D. Chemelewski, Jeffrey Lindemuth, John S. McCloy, Luke G. Marshall, Jianshi Zhou, David Emin and
CHARLES B. MULLINS, Grant F-1436, (The University of Texas at Austin), “Anistropic Small-Polaron Hopping in W:BiVO4 Single Crystals”,
Applied Physics Letters, 106, 022106(1-5), (2015).
46925.
Gregory M. Mullen, Liang Zhang, Edward J. Evans, Jr., Ting Yan, Graeme Henkelman and CHARLES B. MULLINS, Grant F-1436, (The
University of Texas at Austin), “Control of Selectivity in Allylic Alcohol Oxidation on Gold Surfaces: The Role of Oxygen Adatoms and Hydroxyl
Species”, Physical Chemistry Chemical Physics, 17, 4730-4738, (2015).
46926.
Asha Gupta, Preetam Singh, Hugo Celio, CHARLES B. MULLINS, Grant F-1436, (The University of Texas at Austin) and John B.
Goodenough, “Conditions for TaIV−TaIV Bonding in Trirutile LixMTa2O6”, Inorganic Chemistry, 54, 2009-2016, (2015).
174
46927.
Kyle C. Klavetter, J. Pedro de Souza, Adam Heller and CHARLES B. MULLINS, Grant F-1436, (The University of Texas at Austin), “High Tap
Density Microparticles of Selenium-Doped Germanium as a High Efficiency, Stable Cycling Lithium-Ion Battery Anode Material”, Journal of
46928.
Sean M. Wood, Emily J. Powell, Adam Heller and CHARLES B. MULLINS, Grant F-1436, (The University of Texas at Austin), “Lithiation and
Delithiation of Lead Sulfide (PbS)”, Journal of The Electrochemical Society, 162, A1182-A1185, (2015).
46929.
Wen-Yueh Yu, Liang Zhang, Gregory M. Mullen, Graeme Henkelman and CHARLES B. MULLINS, Grant F-1436, (The University of Texas at
Austin), “Oxygen Activation and Reaction on Pd−Au Bimetallic Surfaces”, The Journal of Physical Chemistry C, 119, 11754-11762, (2015).
46930.
Hoang X. Dang, Kyle C. Klavetter, Melissa L. Meyerson, Adam Heller and CHARLES B. MULLINS, Grant F-1436, (The University of Texas at
Austin), “Tin Microparticles for a Lithium Ion Battery Anode with Enhanced Cycling Stabiltiy and Efficiency Derived from Se-Doping”, Journal of
46931.
Hoang X. Dang, Alexander J.E. Rettie and CHARLES B. MULLINS, Grant F-1436, (The University of Texas at Austin), “Visible-Light-Active
NiV2O6 Films for Photoelectrochemical Water Oxidation”, The Journal of Physical Chemistry C, 119, 14524-14531, (2015).
46932.
Matthias Hempel, Kris Hagel, JOSEPH B. NATOWITZ, Grant A-0330, (Texas A&M University), Gerd Röpke and Stefan Typel, “Constraining
Supernova Equations of State with Equilibrium Constants from Heavy-Ion Collisions”, Physical Review C, 91, 045805(1-18), (2015).
46933.
S. Wuenschel, H. Zheng, K. Hagel, B. Meyer, M. Barbui, E. J. Kim, G. Röpke and JOSEPH B. NATOWITZ, Grant A-0330, (Texas A&M
University), “Nucleation and Cluster Formation in Low-Density Nucleonic Matter: A Mechanism for Ternary Fission”, Physical Review C, 90,
011601(1-5), (2014).
46934.
W. Lin, X. Liu, M. R. D. Rodrigues, S. Kowalski, R. Wada, M. Huang, S. Zhang, Z. Chen, J. Wang. G. Q. Xiao, R. Han, Z. Jin, J. Liu, P. Ren, F.
Shi, T. Keutgen, K. Hagel, M. Barbui, C. Bottosso, A. Bonasera, JOSEPH B. NATOWITZ, Grant A-0330, (Texas A&M University), T. Materna,
L. Qin, P. K. Sahu and H. Zheng, “Experimental Reconstruction of Primary Hot Isotopes and Characteristic Properties of the Fragmenting Source
in Heavy-Ion Reactions Near the Fermi Energy”, Physical Review C, 90, 044603(1-11), (2014).
46935.
W. Bang, H. J. Quevedo, A. C. Bernstein, G. Dyer, Y. S. Ihn, J. Cortez, F. Aymond, E. Gaul, M. E. Donovan, M. Barbui, A. Bonasera, JOSEPH B.
NATOWITZ, Grant A-0330, (Texas A&M University), B. J. Albright, J. C. Fernández and T. Ditmire, “Charaterization of Deuterium Clusters
Mixed with Helium Gas for an Application in Beam-Target-Fusion Experiments”, Physical Review E, 90, 063109(1-8), (2014).
46936.
X. Liu, W. Lin, R. Wada, M. Huang, Z. Chen, G. Q. Xiao, S. Zhang, X. Jin, R. Han, J. Liu, F. Shi, H. Zheng, JOSEPH B. NATOWITZ, Grant A0330, (Texas A&M University) and A. Bonasera, “Primary Isotope Yields and Characteristic Properties of the Fragmenting Source in Heavy-Ion
Reactions Near the Fermi Energy”, Physical Review C, 90, 014605(1-9), (2014).
46937.
W. Bang, K. Kim, K. D. D. Rathanyaka, W. Teizer, I. F. Lyuksyutov and DONALD G. NAUGLE, Grant A-0514, (Texas A&M University),
46938.
Yin-Long Han, Sheng-Chun Shen, Jie You, Hai-Ou Li, Zhong-Zhong Luo, Cheng-Jian Li, Guo-Liang Qu, Chang-Min Xiong, Rui-Fen Dou, Lin
“Manipulating Superconducting Films with Magnetic Nanostripes”, Physica C, 493, 89-92, (2013).
He, DONALD G. NAUGLE, Grant A-0514, (Texas A&M University), Guo-Ping Guo and Jia-Cai Nie, “Two-Dimensional Superconductivity at
(110) LaAIO3/SrTiO3 Interfaces”, Applied Physics Letters, 105, 192603(1-5), (2014).
46939.
Xingye Lu, J. T. Park, Rui Zhang, Huiqian Luo, ANDRIY NEVIDOMSKYY, Grant C-1818, (Rice University), Qimiao Si and Pengcheng Dai,
46940.
Jian Lin, Heng Ji, Michael W. Swift, Will J. Hardy, Zhiwei Peng, Xiujun Fan, ANDRIY NEVIDOMSKYY, Grant C-1818, (Rice University),
James M. Tour and Douglas Natelson, “Hydrogen Diffusion and Stabilization in Single-Crystal VO2 Micro/Nanobeams by Direct Atomic
Hydrogenation”, Nano Letters, 14, 5445-5451, (2014).
46941.
J. H. Pixley, Aditya Shashi and ANDRIY NEVIDOMSKYY, Grant C-1818, (Rice University), “Frustration and Multicriticality in the
Antiferromagnetic Spin-1 Chain”, Physical Review B, 90, 214426(1-23), (2014).
46942.
Zhentao Wang and ANDRIY NEVIDOMSKYY, Grant C-1818, (Rice University), “Orbital Nematic Order and Interplay with Magnetism in the
Two-Orbital Hubbard Model”, Journal of Physics: Condensed Matter, 27, 225602(1-11), (2015).
46943.
E. Svanidze, Jiakui K. Wang, T. Besara, L. Liu, Q. Huang, T. Siegrist, B. Frandsen, J. W. Lynn, ANDRIY NEVIDOMSKYY, Grant C-1818,
(Rice University), Monika B. Gamża, M. C. Aronson, Y. J. Uemura and E. Morosan, “An Intinerant Antiferromagnetic Metal without Magnetic
Constituents”, Nature Communications, 6, 7701(1-7), (2015).
46944.
KYRIACOS C. NICOLAOU, Grant C-1819, (Rice University), Philipp Heretsch, Abdelatif ElMarrouni, Christopher R.H. Hale, Kiran K.
Pulukuri, Avinash K. Kudva, Vivek Narayan and K. Sandeep Prabhu, “Total Synthesis of ∆ 12-Prostaglandin J3, a Highly Potent and Selective
Antileukemic Agent”, Angewandte Chemie International Edition, 53, 10443-10447, (2014).
175
46945.
KYRIACOS C. NICOLAOU, Grant C-1819, (Rice University), Christopher R.H. Hale, Christian Nilewski, Heraklidia A. Ioannidou, Abdelatif
ElMarrouni, Lizanne G. Nilewski, Kathryn Beabout, Tim T. Wang and Yousif Shamoo, “Total Synthesis of Viridicatumtoxin B and Analogues
Thereof: Strategy Evolution, Structural Revision and Biological Evaluation”, Journal of the American Chemical Society, 136, 12137-12160,
(2014).
46946.
KYRIACOS C. NICOLAOU, Grant C-1819, (Rice University), Philipp Heretsch, Tsuyoshi Nakamura, Anna Rudo, Michio Murata and Keiichi
Konoki, “Systhesis and Biological Evaluation of QRSTUVWXYZA’ Domains of Maitotoxin”, Journal of the American Chemical Society, 136,
16444-16451, (2014).
46947.
KYRIACOS C. NICOLAOU, Grant C-1819, (Rice University), Quan Cai, Bo Qin, Mette T. Petersen, Remi J.T. Mikkelsen and Philipp Heretsch,
“Total Synthesis of Trioxacarcin DC-45-A2”, Angewandte Chemie International Edition, 54, 1-6, (2015).
46948.
KYRIACOS C. NICOLAOU, Grant C-1819, (Rice University), Christian Nilewski, Christopher R.H. Hale, Christopher F. Ahles, Chiao An
Chiu, Christian Ebner, Abdelatif ElMarrouni, Lifeng Yang, Katherine Stiles and Deepak Nagrath, “Synthesis and Biological Evaluation of Dimeric
Furanoid Macroheterocycles: Discovery of New Anticancer Agents”, Journal of the American Chemical Society, 137, 4766-4770, (2015).
46949.
Xiao Li, Fan Zhang, QIAN NIU, Grant F-1255, (The University of Texas at Austin) and A. H. MacDonald, “Spontaneous Layer-Pseudospin
Domain Walls in Bilayer Graphene”, Physical Review Letters, 113, 116803(1-5), (2014).
46950.
Ran Cheng, Jiang Xiao, QIAN NIU, Grant F-1255, (The University of Texas at Austin) and Arne Brataas, “Spin Pumping and Spin-Transfer
Torques in Antiferromagnets” Physical Review Letters, 113, 057601(1-5), (2014).
46951.
Rui-Lin Chu, Xiao Li, Sanfeng Wu, QIAN NIU, Grant F-1255, (The University of Texas at Austin), Wang Yao, Xiaodong Xu and Chuanwei
Zhang, “Valley-Splitting and Valley-Dependent Inter-Landau-Level Optical Transitions in Monolayer MoS2 Quantum Hall Systems”, Physical
Review B, 90, 045427(1-5), (2014).
46952.
G. Y. Guo, QIAN NIU, Grant F-1255, (The University of Texas at Austin) and N. Nagaosa, “Anomalous Nernst and Hall Effects in Magnetized
Platinum and Palladium”, Physical Review B, 89, 214406(1-6), (2014).
46953.
Bob Y. Zheng, Hangqi Zhao, Alejandro Manjavacas, Michael McClain, PETER J.A. NORDLANDER, Grant C-1222, (Rice University) and
Naomi J. Halas, “Distinguishing between Plasmon-Induced and Photoexcited Carriers in a Device Geometry”, Nature Communications, 6, 7797(17), (2015).
46954.
Fangfang Wen, Yue Zhang, Samuel Gottheim, Nicholas S. King, Yu Zhang, PETER J.A. NORDLANDER, Grant C-1222, (Rice University) and
Naomi J. Halas, “Charge Transfer Plasmons: Optical Frequency Conductances and Tunable Infrared Resonances”, ACS Nano, 9, 6428-6435,
(2015).
46955.
Wei-Shun Chang, Fangfang Wen, Debadi Chakraborty, Man-Nung Su, Yue Zhang, Bo Shuang, PETER J.A. NORDLANDER, Grant C-1222,
(Rice University), John E. Sader, Naomi J. Halas and Stephan Link, “Tuning the Acoustic Frequency of a Gold Nanodisk Through its Adhesion
Layer”, Nature Communications, 6, 7022(1-8), (2015).
46956.
Michael J. McClain, Andrea E. Schlather, Emilie Ringe, Nicholas S. King, Lifei Liu, Alejandro Manjavacas, Mark W. Knight, Ish Kumar, Kenton
H. Whitmire, Henry O. Everitt, PETER J.A. NORDLANDER, Grant C-1222, (Rice University) and Naomi J. Halas, “Aluminum Nanocrystals”,
Nano Letters, 15, 2751-2755, (2015).
46957.
Jared K. Day, Nicolas Large, PETER J.A. NORDLANDER, Grant C-1222, (Rice University) and Naomi J. Halas, “Standing Wave Plasmon
Modes Interact in an Antenna-Coupled Nanowire”, Nano Letters, 15, 1324-1330, (2015).
46958.
Lisa V. Brown, Xiao Yang, Ke Zhao, Bob Y. Zheng, PETER J.A. NORDLANDER, Grant C-1222, (Rice University) and Naomi J. Halas, “FanShaped Gold Nanoantennas above Reflective Substrates for Surface-Enhanced Infrared Absorption (SEIRA)”, Nano Letters, 15, 1272-1280, (2015).
46959.
Yang Cao, Alejandro Manjavacas, Nicolas Large and PETER J.A. NORDLANDER, Grant C-1222, (Rice University), “Electron Energy-Loss
Spectroscopy Calculation in Finite-Difference Time-Domain Package”, ACS Photonics, 2, 369-375, (2015).
46960.
Rubén Esteban, Garikoitz Aguirregabiria, Andrey G. Borisov, Yumin M. Wang, PETER J.A. NORDLANDER, Grant C-1222, (Rice University),
Garnett W. Bryant and Javier Aizpurua, “The Morphology of Narrow Gaps Modifies the Plasmonic Response”, ACS Photonics, 2, 295-305, (2015).
46961.
Mark L. Brongersma, Naomi J. Halas and PETER J.A. NORDLANDER, Grant C-1222, (Rice University), “Plasmon-Induced Hot Carrier
Science and Technology”, Nature Nanotechnology, 10, 25-34, (2015).
46962.
Emilia Morosan, Stephan Link, PETER J.A. NORDLANDER, Grant C-1222, (Rice University) and Naomi J. Halas, “Impurity-Induced Plasmon
176
46963.
Hui Zhang, Vikram Kulkarni, Emil Prodan, PETER J.A. NORDLANDER, Grant C-1222, (Rice University) and Alexander O. Govorov, “Theory
46964.
Yimin Kang, Sina Najmaei, Zheng Liu, Yanjun Bao, Yumin Wang, Xing Zhu, Naoli J. Halas, PETER J.A. NORDLANDER, Grant C-1222,
of Quantum Plasmon Resonances in Doped Semiconductor Nanocrystals”, The Journal of Physical Chemistry C, 118, 16035-16042, (2014).
(Rice University), Pulickel M. Ajayan, Jun Lou and Zheyu Fang, “Plasmonic Hot Electron Induced Structural Phase Transition in a MoS2
Monolayer”, Advanced Materials, 26, 6467-6471, (2014).
46965.
Nathaniel J. Hogan, Alexander S. Urban, Ciceron Ayala-Orozco, Alberto Pimpinelli, PETER J.A. NORDLANDER, Grant C-1222, (Rice
University) and Naomi J. Halas, “Nanoparticles Heat through Light Localization”, Nano Letters, 14, 4640-4645, (2014).
46966.
Bob Y. Zheng, Yumin Wang, PETER J.A. NORDLANDER, Grant C-1222, (Rice University) and Naomi J. Halas, “Color-Selective and CMOS-
46967.
Jana Olson, Alejandro Manjavacas, Lifei Liu, Wei-Shun Chang, Benjamin Foerster, Nicholas S. King, Mark W. Knight, PETER J.A.
Compatible Photodetection Based on Aluminum Plasmonics”, Advanced Materials, 26, 6318-6323, (2014).
NORDLANDER, Grant C-1222, (Rice University), Naomi J. Halas and Stephan Link, “Vivid, Full-Color Aluminum Plasmonic Pixels”,
Proceedings of the National Academy of Sciences, 111, 14348-14353, (2014).
46968.
Alejandro Manjavacas, Jun G. Liu, Vikram Kulkarni and PETER J.A. NORDLANDER, Grant C-1222, (Rice University), “Plasmon-Induced Hot
Carriers in Metallic Nanoparticles”, ACS Nano, 8, 7630-7638, (2014).
46969.
Michael Brad Strader, Wanye A. Hicks, Tigist Kassa, Eileen Singleton, Jayashree Soman, JOHN S. OLSON, Grant C-0612, (Rice University),
Mitchell J. Weiss, Todd L. Mollan, Michael T. Wilson and Abdu I. Alayash, “Post-Translational Transformation of Methionine to Aspartate Is
Catalyzed by Heme Iron and Driven by Peroxide”, The Journal of Biological Chemistry, 289, 22342-22357, (2014).
46970.
Charles Browning, Vladimir N. Nesterov, Xiaoping Wang and MOHAMMAD A. OMARY, Grant B-1542, (University of North Texas),
“Systhesis and Structural Features of [4,4’-Diisopropoxyester-2,2’-Bipyridine], [Dichloro(4,4’-Dissopropoxyester-2,2’-Bi-Pyridine)-Platinum(ii)]
and Its Dichloromethane Solvated Pseudo-Polymorph: Versatile Supramolecular Interactions”, Journal of Chemical Crystallography, 45, 277-283,
(2015).
46971.
Sreekar Marpu, Prabhat K. Upadhyay, Duong T. Nguyen, Iain W.H. Oswald, Ravi K. Arvapally, Robby A. Petros, Zhibing Hu and MOHAMMAD
A. OMARY, Grant B-1542, (University of North Texas), “Self-Assembly of Linear Polymers into Phosphorescent Nanoparticles: Optimization
Toward Non-Cytotoxic Bioimaging and Photonic Devices”, The Journal of Physical Chemistry C, 119, 12551-12561, (2015).
46972.
Chi Yang, Ravi K. Arvapally, Sammer M. Tekarli, Gustavo A. Salazar, Oussama Elbjeirami, Xiaoping Wang and MOHAMMAD A. OMARY,
Grant B-1542, (University of North Texas), “Formation of a Flourous/Organic Biphasic Supramolecular Octopus Assembly for Enhanced
Porphyrin Phosphorescence in Air”, Angewandte Chemie International Edition, 54, 4842-4846, (2015).
46973.
John J. Determan, Pankaj Sinha, Angela K. Wilson and MOHAMMAD A. OMARY, Grant B-1542, (University of North Texas), “Bonding and
Phosphorescence Trends in 1-D, 2-D and 3-D Oligomers and Extended Excimers of Group 12 Metals: Validation of Cooperativity in Both
Metallophilic and Excimeric Bonding”, The Journal of Physical Chemistry C, 119, 2015-2028, (2015).
46974.
Dawei Feng, Kecheng Wang, Zhangwen Wei, Ying-Pin Chen, Cory M. Simon, Ravi K. Arvapally, Richard L. Martin, Mathieu Bosch, Tian-Fu Liu,
Stephen Fordham, Daqiang Yuan, MOHAMMAD A. OMARY, Grant B-1542, (University of North Texas), Maciej Haranczyk, Berend Smit and
Hong-Cai Zhou, “Kinetically Tuned Dimensional Augmentation as a Versatile Synthetic Route Towards Robust Metal-Organic Frameworks”,
46975.
Charles Browning, Joshua M. Hudson, Eric W. Reinheimer, Fang-Ling Kuo, Roy N. McDougald, Jr., Hassan Rabaâ, Hongjun Pan, John Bacsa,
Xiaoping Wang, Kim R. Dunbar, Nigel D. Shepherd and MOHAMMAD A. OMARY, Grant B-1542, (University of North Texas), “Synthesis,
Spectroscopic Properties and Photoconductivity of Black Absorbers Consisting of Pt(Bypyridine)(Dithiolate) Charge Transfer Complexes in the
Presence and Absence of Nitrofluorenone Acceptors”, Journal of the American Chemical Society, 136, 16185-16200, (2014).
46976.
Xingcheng Lin, Nathanial R. Eddy, Jeffrey K. Noel, Paul C. Whitford, Qinghua Wang, Jianpeng Ma and JOSÉ ONUCHIC, Grant C-1792, (Rice
University), “Order and Disorder Control the Functional Rearrangement of Influenza Hemagglutinin”, Proceedings of the National Academy of
Sciences, 111, 12049-12054, (2014).
46977.
Li Sun, Jeffrey K. Noel, Joanna I. Sulkowska, Herbert Levine and JOSÉ ONUCHIC, Grant C-1792, (Rice University), “Connecting Thermal and
Mechanical Protein (Un)folding Landscapes”, Biophysical Journal, 107, 2950-2961, (2014).
46978.
Paul C. Whitford and JOSÉ ONUCHIC, Grant C-1792, (Rice University), “What Protein Folding Teaches Us About Biological Function and
Molecular Machines”, Current Opinion in Structural Biology, 30, 57-62, (2015).
177
46979.
Ryan L. Hayes, Jeffrey K. Noel, Ana Mandic, Paul C. Whitford, Karissa Y. Sanbonmatsu, Udayan Mohanty and JOSÉ ONUCHIC, Grant C1792, (Rice University), “Generalized Manning Condensation Model Captures the RNA Ion Atmosphere”, Physical Review Letters, 114,
258105(1-6), (2015).
46980.
Dor Salomon, John A. Klimko and KIM ORTH, Grant I-1561, (The University of Texas Southwestern Medical Center), “H-NS Regulates the
Vibrio parahaemolyticus Type VI Secretion System 1”, Microbiology, 160, 1867-1873, (2014).
46981.
Thomas Calder, Marcela de Souza Santos, Victoria Attah, John Klimko, Jessie Fernandez, Dor Salomon, Anne-Marie Krachler and KIM ORTH,
Grant I-1561, (The University of Texas Southwestern Medical Center), “Structural and Regulatory Mutations in Vibrio parahaemolyticus Type III
Secretion Systems Display Variable Effects on Virulence”, FEMS Microbiology Letters, 361, 107-114, (2014).
46982.
Xiaobo Yu, Andrew R. Woolery, Phi Luong, Yi Heng Hao, Markus Grammel, Nathan Westcott, Jin Park, Jie Wang, Xiaofang Bian, Gokhan
Demirkan, Howard C. Hang, KIM ORTH, Grant I-1561, (The University of Texas Southwestern Medical Center) and Joshua LaBaer, “CopperCatalyzed Azide-Alkyne Cycloaddition (Click Chemistry)-Based Detection of Global Pathogen-Host AMPylation on Self-Assembled Human
Protein Microarrays”, Molecular and Cellular Proteomics, 13, 3164-3176, (2014).
46983.
Anju Sreelatha, Terry L. Bennett, Emily M. Carpinone, Kevin M. O’Brien, Kamyron D. Jordan, Dara L. Burdette, KIM ORTH, Grant I-1561,
(The University of Texas Southwestern Medical Center) and Vincent J. Starai, “Vibrio Effector Protein VopQ Inhibits Fusion of VATPase−Containing Membranes”, Proceedings of the National Academy of Sciences, 112, 100-105, (2015).
46984.
Thomas Calder, Lisa N. Kinch, Jessie Fernandez, Dor Salomon, Nick V. Grishin and KIM ORTH, Grant I-1561, (The University of Texas
Southwestern Medical Center), “Vibrio Type III Effector VPA 1380 Is Related to the Cysteine Protease Domain of Large Bacterial Toxins”, PLoS
One, 9, e104387(1-8), (2014).
46985.
Hyeilin Ham, Andrew R. Woolery, Charles Tracy, Drew Stenesen, Helmut Krämer and KIM ORTH, Grant I-1561, (The University of Texas
Southwestern Medical Center), “Unfolded Protein Response-Regulated Drosophila Fic (dFic) Protein Reversibly AMPylates BiP Chaperone
During Endoplasmic Reticulum Homeostasis”, The Journal of Biological Chemistry, 289, 36059-36069, (2014).
46986.
Marcela de Souza Santos and KIM ORTH, Grant I-1561, (The University of Texas Southwestern Medical Center), “Intracellular Vibrio
parahaemolyticus Escapes the Vacuole and Establishes a Replicative Niche in the Cytosol of Epithelial Cells”, mBio, 5, e01506-14(1-9), (2014).
46987.
Andrew R. Woolery, Xiaobo Yu, Joshua LaBaer and KIM ORTH, Grant I-1561, (The University of Texas Southwestern Medical Center),
“AMPylation of Rho GTPases Subverts Multiple Host Signaling Processes”, The Journal of Biological Chemistry, 289, 32977-32988, (2014).
46988.
Marcela de Souza Santos and KIM ORTH, Grant I-1561, (The University of Texas Southwestern Medical Center), “Subversion of the
Cytoskeleton by Intracellular Bacteria: Lessons from Listeria, Salmonella and Vibrio”, Cellular Microbiology, 17, 164-173, (2015).
46989.
Chandra Mouli Palit, Daniel J. Graham, Chun-Hsing Chen, Bruce M. Foxman and OLEG V. OZEROV, Grant A-1717, (Texas A&M University),
“Reduction of CO2 to Free CO by a Pd(I)−Pd(I) Dimer”, Chemical Communications, 50, 12840-12842, (2014).
46990.
Jillian J. Davidson, C. M. Nagaraja, Chun-Hsing Chen, Bruce M. Foxman and OLEG V. OZEROV, Grant A-1717, (Texas A&M University),
“Palladium Complexes of a New Phosphine-Amido-Siloxide Pincer Ligand with Variable Degrees of Protonation”, Inorganica Chimica Acta, 422,
70-77, (2014).
46991.
Christopher J. Pell and OLEG V. OZEROV, Grant A-1717, (Texas A&M University), “A Series of Pincer-Ligated Rhodium Complexes as
Catalysts for the Dimerization of Terminal Alkynes”, ACS Catalysis, 4, 3470-3480, (2014).
46992.
Samuel D. Timpa, Christopher J. Pell, Jia Zhou and OLEG V. OZEROV, Grant A-1717, (Texas A&M University), “Fate of Aryl/Amido
Complexes of Rhodium(III) Supported by a POCOP Pincer Ligand:−NCReductive Elimination,
β-Hydrogen Elimination and Relevance to
Catalysis”, Organometallics, 33, 5254-5262, (2014).
46993.
Samuel D. Timpa, Jia Zhou, Nattamai Bhuvanesh and OLEG V. OZEROV, Grant A-1717, (Texas A&M University), “Potential Carbon−Fluorine
Reductive Elimination from Pincer-Supported Rh(III) and Dominating Side Reactions:
Theoretical and Experimental Examination”,
Organometallics, 33, 6210-6217, (2014).
46994.
Samuel D. Timpa, Christopher J. Pell and OLEG V. OZEROV, Grant A-1717, (Texas A&M University), “A Well-Defined (POCOP)Rh Catalyst
for the Coupling of Aryl Halides with Thiols”, Journal of the American Chemical Society, 136, 14772-14779, (2014).
46995.
Jillian J. Davidson, Jessica C. DeMott, Christos Douvris, Claudia M. Fafard, Nattamai Bhuvanesh, Chun-Hsing Chen, David E. Herbert, Chun-I
Lee, Billy J. McCulloch, Bruce M. Foxman and OLEG V. OZEROV, Grant A-1717, (Texas A&M University), “Comparison of the Electronic
Properties of Diarylamido-Based PNZ Pincer Ligands: Redox Activity at the Ligand and Donor Ability Toward the Metal”, Inorganic Chemistry,
54, 2916-2935, (2015).
178
46996.
Rodrigo Ramírez-Contreras, Nattamai Bhuvanesh and OLEG V. OZEROV, Grant A-1717, (Texas A&M University), “Cycloaddition and C−H
46997.
Robinson I. Roacho, Alejandro Metta-Magaña, Eduardo Peña-Cabrera and KEITH H. PANNELL, Grant AH-0546, (The University of Texas at
Activation Reactions of a Tantalum Alkylidyne”, Organometallics, 34, 1143-1146, (2015).
El Paso), “Unprecedented One-Pot Sequential Thiolate Substitutions Under Mild Conditions Leading to a Red Emissive BODIPY Dye 3,5,8Tris(PhS)-BODIPY”, Organic and Biomolecular Chemistry, 13, 995-999, (2015).
46998.
Vida Jamali, Natnael Behabtu, Bohdan Senyuk, J. Alex Lee, Ivan I. Smalyukh, Paul van der Schoot and MATTEO PASQUALI, Grant C-1668,
(Rice University), “Experimental Realization of Crossover in Shape and Director Field of Nematic Tactoids”, Physical Review E, 91, 042507(1-7),
(2015).
46999.
Bohdan Senyuk, Natnael Behabtu, Angel Martinez, Taewoo Lee, Dmitri E. Tsentalovich, Gabriel Ceriotti, James M. Tour, MATTEO
PASQUALI, Grant C-1668, (Rice University) and Ivan I. Smalyukh, “Three-Dimensional Patterning of Solid Microstructures Through Laser
Reduction of Colloidal Graphene Oxide in Liquid-Crystalline Dispersions”, Nature Communications, 6, 7157(1-7), (2015).
47000.
Flavia Vitale, Samantha R. Summerson, Behnaam Aazhang, Caleb Kemere and MATTEO PASQUALI, Grant C-1668, (Rice University),
“Neural Stimulation and Recording with Bidrectional, Soft Carbon Nanotube Fiber Microelectrodes”, ACS Nano, 9, 4465-4474, (2015).
47001.
O. Kleinerman, A. Nicholas G. Parra-Vasquez, M. J. Green, N. Behabtu, J. Schmidt, E. Kesselman, C. C. Young, Y. Cohen, MATTEO
PASQUALI, Grant C-1668, (Rice University) and Y. Talmon, “Cryogenic-Temperature Electron Microscopy Direct Imaging of Carbon
Nanotubes and Graphene Solutions in Superacids”, Journal of Microscopy, 259, 16-25, (2015).
47002.
Shaghayegh Agah, MATTEO PASQUALI, Grant C-1668, (Rice University) and Anatoly B. Kolomeisky, “Theoretical Analysis of Selectivity
Mechanisms in Molecular Transport through Channels and Nanopores”, The Journal of Chemical Physics, 142, 044705(1-10), (2015).
47003.
Jinzhang Liu, Francesca Mirri, Marco Notarianni, MATTEO PASQUALI, Grant C-1668, (Rice University) and Nunzio Motta, “High
Performance All-Carbon Thin Film Supercapacitors”, Journal of Power Sources, 274, 823-830, (2015).
47004.
Brian V. Popp, Dillon H. Miles, Jake A. Smith, Irene M. Fong, MATTEO PASQUALI, Grant C-1668, (Rice University) and Zachary T. Ball,
“Stabilization and Functionalization of Single-Walled Carbon Nanotubes with Polyvinylpyrrolidone Copolymers for Applications in Aqueous
Media”, Journal of Polymer Science, Part A: Polymer Chemistry, 53, 337-343, (2015).
47005.
Seokwon Pok, Flavia Vitale, Shannon L. Eichmann, Omar M. Benavides, MATTEO PASQUALI, Grant C-1668, (Rice University) and Jeffrey
G. Jacot, “Biocompatible Carbon Nanotube
−Chitosan Scaffold Matching the Electrical Conductivity of the Heart”, ACS Nano, 8, 9822-9832,
(2014).
47006.
Chengmin Jiang, Avishek Saha, Colin C. Young, Daniel Paul Hashim, Carolyn E. Ramirez, Pulickel M. Ajayan, MATTEO PASQUALI, Grant
C-1668, (Rice University) and Angel A. Marti, “Macroscopic Nanotube Fibers Spun from Single-Walled Carbon Nanotube Polyelectrolytes”, ACS
Nano, 8, 9107-9112, (2014).
47007.
MARGARET A. PHILLIPS, Grant I-1257, (The University of Texas Southwestern Medical Center), Julie Lotharius, Kennan Marsh, John
White, Anthony Dayan, Karen L. White, Jacqueline W. Njoroge, Farah El Mazouni, Yanbin Lao, Sreekanth Kokkonda, Diana R. Tomchick, Xiaoyi
Deng, Trevor Laird, Sangeeta N. Bhatia, Sandra March, Caroline L. Ng, David A. Fidock, Sergio Wittlin, Maria Lafuente-Monasterio, Francisco
Javier Gamo Benito, Laura Maria Sanz Alonso, Maria Santos Martinez, Maria Belen Jimenez-Diaz, Santiago Ferrer Bazaga, Iñigo AnguloBarturen, John N. Haselden, James Louttit, Yi Cui, Arun Sridhar, Anna-Marie Zeeman, Clemens Kocken, Robert Sauerwein, Koen Dechering,
Vicky M. Avery, Sandra Duffy, Michael Delves, Robert Sinden, Andrea Ruecker, Kristina S. Wickham, Rosemary Rochford, Janet Gahagen,
Lalitha Iyer, Ed Riccio, Jon Mirsalis, Ian Bathhurst, Thomas Rueckle, Xavier Ding, Brice Campo, Didier Leroy, M. John Rogers, Pradipsinh K.
Rathod, Jeremy N. Burrows and Susan A. Charman, “A Long-Duration Dihydroorotate Dehydrogenase Inhibitor (DSM265) for Prevention and
Treatment of Malaria”, Science Translational Medicine, 7, DOI: 10.1126/scitranslmed.aaa6645, (2015).
47008.
Corey Petty and LIONEL W. POIRIER, Grant D-1523, (Texas Tech University), “Using ScalIT for Performing Accurate Rovibrational
Spectroscopy Calculations for Triatomic Molecules: A Practical Guide”, Applied Mathematics, 5, 2756-2763, (2014).
47009.
Thomas Halverson and LIONEL W. POIRIER, Grant D-1523, (Texas Tech University), “Large Scale Exact Quantum Dynamics Calculations:
Ten Thousand Quantum States of Acetonitrile”, Chemical Physics Letters, 624, 37-42, (2015).
47010.
Carlos T. Pineda, Saumya Ramanathan, Klementina Fon Tacer, Jenny L. Weon, Malia B. Potts, Yi-Hung Ou, Michael A. White and PATRICK
RYAN POTTS, Grant I-1821, (The University of Texas Southwestern Medical Center), “Degradation of AMPK by a Cancer-Specific Ubiquitin
Ligase”, Cell, 160, 715-728, (2015).
47011.
Carlos T. Pineda and PATRICK RYAN POTTS, Grant I-1821, (The University of Texas Southwestern Medical Center), “Oncogenic MAGEATRIM28 Ubiquitin Ligase Downregulates Autophagy by Ubiquitinating and Degrading AMPK in Cancer”, Autophagy, 11, 844-846, (2015).
179
47012.
Maria Viskovska, Ramakrishnan Anish, Liya Hu, Dar-Chone Chow, Amy M. Hurwitz, Nicholas G. Brown, Timothy Palzkill, Mary K. Estes and B.
V. VENKATARAM PRASAD, Grant Q-1279, (Baylor College of Medicine), “Probing the Sites of Interactions of Rotaviral Proteins Involved in
Replication”, Journal of Virology, 88, 12866-12881, (2014).
47013.
Narayan P. Sastri, Maria Viskovska, Joseph M. Hyser, Mark R. Tanner, Lori B. Horton, Banumathi Sankaran, B. V. VENKATARAM PRASAD,
Grant Q-1279, (Baylor College of Medicine) and Mary K. Estes, “Structural Plasticity of the Coiled-Coil Domain of Rotavirus NSP4”, Journal of
Virology, 88, 13602-13612, (2014).
47014.
David J. Ashline, Ying Yu, Yi Lasanajak, Xuezheng Song, Liya Hu, Sasirekha Ramani, B. V. VENKATARAM PRASAD, Grant Q-1279,
(Baylor College of Medicine), Mary K. Estes, Richard D. Cummings, David F. Smith and Vernon N. Reinhold, “Structural Characterization by
Multistage Mass Spectrometry (MSn) of Human Milk Glycans Recognized by Human Rotaviruses”, Molecular and Cellular Proteomics, 13, 29612974, (2014).
47015.
Ying Yu, Yi Lasanajak, Xuezheng Song, Liya Hu, Sasirekha Ramani, Megan L. Mickum, David J. Ashline, B. V. VENKATARAM PRASAD,
Grant Q-1279, (Baylor College of Medicine), Mary K. Estes, Vernon N. Reinhold, Richard D. Cummings and David F. Smith, “Human Milk
Contains Novel Glycans That Are Potential Decoy Receptors for Neonatal Rotaviruses”, Molecular and Cellular Proteomics, 13, 2944-2960,
(2014).
47016.
Lin Qu, Sompong Vongpunsawad, Robert L. Atmar, B. V. VENKATARAM PRASAD, Grant Q-1279, (Baylor College of Medicine) and Mary
K. Estes, “Development of a Gaussia Luciferase-Based Human Norovirus Protease Reporter System: Cell Type-Specific Profile of Norwalk Virus
Protease Precursors and Evaluation of Inhibitors”, Journal of Virology, 88, 10312-10326, (2014).
47017.
B. V. VENKATARAM PRASAD, Grant Q-1279, (Baylor College of Medicine), Sreejesh Shanker, Liya Hu, Jae-Mun Choi, Sue E. Crawford,
Sasirekha Ramani, Rita Czako, Robert L. Atmar and Mary K. Estes, “Structural Basis of Glycan Interaction in Gastroenteric Viral Pathogens”,
Current Opinion in Virology, 7, 119-127, (2014).
47018.
Kristen M. Ogden, Liya Hu, Babal K. Jha, Banumathi Sankaran, Susan R. Weiss, Robert H. Silverman, John T. Patton and B. V. VENKATARAM
PRASAD, Grant Q-1279, (Baylor College of Medicine), “Structural Basis for 2’-5’-Oligoadenylate Binding and Enzyme Activity of a Viral
RNase L Antagonist”, Journal of Virology, 89, 6633-6645, (2015).
47019.
Carolyn J. Adamski, Ana Maria Cardenas, Nicholas G. Brown, Lori B. Horton, Banumathi Sankaran, B. V. VENKATARAM PRASAD, Grant Q1279, (Baylor College of Medicine), Hiram F. Gilbert and Timothy Palzkill, “Molecular Basis for the Catalytic Specificity of the CTX-M
Extended-Spectrum β-Lactamases”, Biochemistry, 54, 447-457, (2015).
47020.
Vlatko Stojanoski, Dar-Chone Chow, Bartlomiej Fryszczyn, Liya Hu, Patrice Nordmann, Laurent Poirel, Banumathi Sankaran, B. V.
VENKATARAM PRASAD, Grant Q-1279, (Baylor College of Medicine) and Timothy Palzkill, “Structural Basis for Different Substrate Profiles
of Two Closely Related Class D β-Lactamases and Their Inhibition by Halogens”, Biochemistry, 54, 3370-3380, (2015).
47021.
Hui Hu, Lin Dong, Ye Cao, HAN PU, Grant C-1669, (Rice University) and Xia-Ji Liu, “Gapless Topological Fulde-Ferrell Superfluidity Induced
by an In-Plane Zeeman Field”, Physical Review A, 90, 033624(1-8), (2014).
47022.
Lei Jiang, Eite Tiesinga, Xia-Ji Liu, Hui Hu and HAN PU, Grant C-1669, (Rice University), “Spin-Orbit-Coupled Topological Fulde-Ferrell States
of Fermions in a Harmonic Trap”, Physical Review A, 90, 053606(1-6), (2014).
47023.
Zhen Zheng, HAN PU, Grant C-1669, (Rice University), Xubo Zou and Guangcan Guo, “Thermodynamic Properties of Rashba Spin-OrbitCoupled Fermi Gas”, Physical Review A, 90, 063623(1-8), (2014).
47024.
Ying Dong, Lin Dong, Ming Gong and HAN PU, Grant C-1669, (Rice University), “Dynamical Phases in Quenched Spin-Orbit-Coupled
Degenerate Fermi Gas”, Nature Communications, 6, 6103(1-9), (2015).
47025.
Michael DeMarco and HAN PU, Grant C-1669, (Rice University), “Angular Spin-Orbit Coupling in Cold Atoms”, Physical Review A, 91,
033630(1-6), (2015).
47026.
Xia-Ji Liu, Hui Hu and HAN PU, Grant C-1669, (Rice University), “Three-Dimensional Spin−Orbit Coupled Fermi Gases: Fulde−Ferrell Pairing,
Majorana Fermions, Weyl Fermions and Gapless Topological Superfluidity”, Chinese Physics B, 24, 050502(1-12), (2015).
47027.
Li Yang, Liming Guan and HAN PU, Grant C-1669, (Rice University), “Strongly Interacting Quantum Gases in One-Dimensional Traps”,
Physical Review A, 91, 043634(1-13), (2015).
47028.
Lin Dong, Chuanzhou Zhu and HAN PU, Grant C-1669, (Rice University), “Photon-Induced Spin-Orbit Coupling in Ultracold Atoms Inside
Optical Cavity”, Atoms, 3, 182-194, (2015).
180
47029.
Katherine H. Sippel, Nand K. Vyas, Wei Zhang, Banumathi Sankaran and FLORANTE A. QUIOCHO, Grant Q-0581, (Baylor College of
Medicine), “Crystal Structure of the Human Fatty Acid Synthase Enoyl-Acyl Carrier Protein-Reductase Domain Complexed with Triclosan Reveals
Allosteric Protein-Protein Interface Inhibition”, The Journal of Biological Chemistry, 289, 33287-33295, (2014).
47030.
Austin Gay, Daphne Rye and ARUN RADHAKRISHNAN, Grant I-1793, (The University of Texas Southwestern Medical Center), “Switch-Like
Responses of Two Cholesterol Sensors Do Not Require Protein Oligomerization in Membranes, Biophysical Journal, 108, 1459-1469, (2015).
47031.
Jianyong Mo, Akarsh Simha, Simon Kheifets and MARK G. RAIZEN, Grant F-1258, (The University of Texas at Austin), “Testing the MaxwellBoltzmann Distribution Using Brownian Particles”, Optic Express, 23, 1888-1893, (2015).
47032.
Michael A. Stiffler, Doeke R. Hekstra and RAMA RANGANATHAN, Grant I-1366, (The University of Texas Southwestern Medical Center),
“Evolvability as a Function of Purifying Selection in TEM-1 β-Lactamase”, Cell, 160, 882-892, (2015).
47033.
Xin Bao, Jill L. Johnson and HAI RAO, Grant AQ-1747, (The University of Texas Health Science Center at San Antonio), “Rad25 Protein Is
Targeted for Degradation by the Ubc4-Ufd4 Pathway”, The Journal of Biological Chemistry, 290, 8606-8612, (2015).
47034.
Merlin Eric Hobbs, Howard J. Williams, Brandan Hillerich, Steven C. Almo and FRANK M. RAUSHEL, Grant A-0840, (Texas A&M
University), “L-Galactose Metabolism in Bacteroides vulgatus from the Human Gut Microbiota”, Biochemistry, 53, 4661-4670, (2014).
47035.
Daniel S. Hitchcock, Alexander A. Fedorov, Elena V. Fedorov, Steven C. Almo and FRANK M. RAUSHEL, Grant A-0840, (Texas A&M
University), “Discovery of a Bacterial 5-Methylcytosine Deaminase”, Biochemistry, 53, 7426-7435, (2014).
47036.
Alexander A. Fedorov, Ricardo Martí-Arbona, Venkatesh V. Nemmara, Daniel Hitchcock, Elena V. Fedorov, Steven C. Almo and FRANK M.
RAUSHEL, Grant A-0840, (Texas A&M University), “Structure of N-Formimino-L-Glutamate Iminohydrolase from Pseudomonas aeruginosa”,
Biochemistry, 54, 890-897, (2015).
47037.
Swapnil V. Ghodge and FRANK M. RAUSHEL, Grant A-0840, (Texas A&M University), “Discovery of a Previously Unrecognized
Ribonuclease from Escherichia coli That Hydrolyzes 5’-Phosphorylated Fragments of RNA”, Biochemistry, 54, 2911-2918, (2015).
47038.
Yongyou Zhang, Amar Desai, Sung Yeun Yang, Ki Beom Bae, Monika I. Antczak, Stephen P. Fink, Shruti Tiwari, Joseph E. Willis, Noelle S.
Williams, Dawn M. Dawson, David Wald, Wei-Dong Chen, Zhenghe Wang, Lakshmi Kasturi, Gretchen A. Larusch, Lucy He, Fabio Cominelli,
Luca Di Martino, Zora Djuric, Ginger L. Milne, Mark Chance, Juan Sanabria, Chris Dealwis, Debra Mikkola, Jacinth Naidoo, Shuguang Wei, HsinHsiung Tai, Stanton L. Gerson, JOSEPH M. READY, Grant I-1612, (The University of Texas Southwestern Medical Center), Bruce Posner,
James K.V. Willson and Sanford D. Markowitz, “Inhibition of the Prostaglandin-Degrading Enzyme 15-PGDH Poteniates Tissue Regeneration”,
Science, 348, aaa2340(1-8), (2015).
47039.
Héctor De Jesús-Cortés, Adam D. Miller, Jeremiah K. Britt, Anthony J. DeMarco, Mayralis De Jesús-Cortés, Emily Stuebing, Jacinth Naidoo,
Edwin Vázquez-Rosa, Lorraine Morlock, Noelle S. Williams, JOSEPH M. READY, Grant I-1612, (The University of Texas Southwestern
Medical Center), Nandakumar S. Narayanan and Andrew A. Pieper, “Protective Efficacy of P7C3-S243 in the 6-Hydroxydopamine Model of
Parkinson’s Disease”, NPJ Parkinson’s Disease, 1, 15010(1-6), (2015).
47040.
Jie Chen, Panduka Koswatta, J. Robb DeBergh, Peng Fu, Ende Pan, John B. MacMillan and JOSEPH M. READY, Grant I-1612, (The University
of Texas Southwestern Medical Center), “Structure Elucidation of Nigricanoside A through Enantioselective Total Synthesis”, Chemical Science, 6,
2932-2937, (2015).
47041.
Gelin Wang, Ting Han, Deepak Nijhawan, Pano Theodoropoulos, Jacinth Naidoo, Sivaramakrishnan Yadavalli, Hamid Mirzaei, Andrew A. Pieper,
JOSEPH M. READY, Grant I-1612, (The University of Texas Southwestern Medical Center) and Steven L. McKnight, “P7C3 Neuroprotective
Chemicals Function by Activating the Rate-Limiting Enzyme in NAD Salvage”, Cell, 158, 1324-1334, (2014).
47042.
Terry C. Yin, Jeremiah K. Britt, Héctor De Jesús-Cortés, Yuan Lu, Rachel M. Genova, Michael Z. Khan, Jaymie R. Voorhees, Jianqiang Shao,
Aaron C. Katzman, Paula J. Huntington, Cassie Wassink, Latisha McDaniel, Elizabeth A. Newell, Laura M. Dutca, Jacinth Naidoo, Huxing Cui,
Alexander G. Bassuk, Matthew M. Harper, Steven L. McKnight, JOSEPH M. READY, Grant I-1612, (The University of Texas Southwestern
Medical Center) and Andrew A. Pieper, “P7C3 Neuroprotective Chemicals Block Axonal Degeneration and Preserve Function After Traumatic
Brain Injury”, Cell Reports, 8, 1731-1740, (2014).
47043.
Yi-Der Lin, LINDA E. REICHL, Grant F-1051, (The University of Texas at Austin) and Christof Jung, “The Vibrational Dynamics of 3D HOCI
Above Dissociation”, The Journal of Chemical Physics, 142, 124304(1-9), (2015).
47044.
Erich D. Gust and LINDA E. REICHL, Grant F-1051, (The University of Texas at Austin), “Decay of Hydrodynamic Modes in Dilute BoseEinstein Condensates”, Physical Review A, 90, 043615(1-11), (2014).
47045.
Yingyue Boretz, (Post Doc of LINDA E. REICHL, Grant F-1051, (The University of Texas at Austin)), Gonzalo Ordonez, Satoshi Tanaka and
Tomio Petrosky, “Optically Tunable Bound States in the Continuum” Physical Review A, 90, 023853(1-9), (2014).
181
47046.
Qiantao Wang, Joshua A. Rackers, Chenfeng He, Rui Qi, Christophe Narth, Louis Lagardere, Nohad Gresh, Jay W. Ponder, Jean-Philip Piquemal
and PENGYU REN, Grant F-1691, (The University of Texas at Austin), “General Model for Treating Short-Range Electrostatic Penetration in a
Molecular Mechanics Force Field”, Journal of Chemical Theory and Computation, 11, 2609-2618, (2015).
47047.
Qiantao Wang, Ramakrishna Edupuganti, Clint D.J. Tavares, Kevin N. Dalby and PENGYU REN, Grant F-1691, (The University of Texas at
Austin), “Using Docking and Alchemical Free Energy Approach to Determine the Binding Mechanism of eEF2K Inhibitors and Prioritizing the
Compound Synthesis”, Frontiers in Molecular Biosciences, DOI: 10.3389/fmolb.2015.00009, (2015).
47048.
Louis Lagardère, Filippo Lipparini, Étienne Polack, Benjamin Stamm, Éric Cancès, Michael Schnieders, PENGYU REN, Grant F-1691, (The
University of Texas at Austin), Yvon Maday and Jean-Philip Piquemal, “Scalable Evaluation of Polarization Energy and Associated Forces in
Polarizable Molecular Dynamics: II. Toward Massively Parallel Computations Using Smooth Particle Mesh Ewald”, Journal of Chemical Theory
and Computation, 11, 2589-2599, (2015).
47049.
Mangalika Warthaka, Charles H. Adelmann, Tamer S. Kaoud, Ramakrishna Edupuganti, Chunli Yan, William H. Johnson, Jr., Scarlett Ferguson,
Clint D. Tavares, Lindy J. Pence, Eric V. Anslyn, PENGYU REN, Grant F-1691, (The University of Texas at Austin), Kenneth Y. Tsai and Kevin
N. Dalby, “Quantification of a Pharmacodymanic ERK End Point in Melanoma Cell Lysates: Toward Personalized Precision Medicine”, ACS
Medicinal Chemsitry Letters, 6, 47-52, (2015).
47050.
Filippo Lipparini, Louis Lagardère, Christophe Raynaud, Benjamin Stamm, Eric Cancès, Benedetta Mennucci, Michael Schnieders, PENGYU
REN, Grant F-1691, (The University of Texas at Austin), Yvon Maday and Jean-Philip Piquemal, “Polarizable Molecular Dynamics in a
Polarizable Continuum Solvent”, Journal of Chemical Theory and Computation, 11, 623-634, (2015).
47051.
Jayvee R. Abella, Sara Y. Cheng, Qiantao Wang, Wei Yang and PENGYU REN, Grant F-1691, (The University of Texas at Austin), “Hydration
Free Energy from Orthogonal Space Random Walk and Polarizable Force Field”, Journal of Chemical Theory and Computation, 10, 2792-2801,
(2014).
47052.
Clint D.J. Tavares, Scarlett B. Ferguson, David H. Giles, Qiantao Wang, Rebecca M. Wellman, John P. O’Brien, Mangalika Warthaka, Jennifer S.
Brodbelt, PENGYU REN, Grant F-1691, (The University of Texas at Austin) and Kevin N. Dalby, “The Molecular Mechanism of Eukaryotic
Elongation Factor 2 Kinase Activation”, The Journal of Biological Chemistry, 289, 23901-23916, (2014).
47053.
Ashwini K. Devkota, Ramakrishna Edupuganti, Chunli Yan, Yue Shi, Jiney Jose, Qiantao Wang, Tamer S. Kaoud, Eun Jeong Cho, PENGYU
REN, Grant F-1691, (The University of Texas at Austin) and Kevin N. Dalby, “Reversible Covalent Inhibition of eEF-2K by Carbonitriles”,
ChemBioChem, 15, 2435-2442, (2014).
47054.
Xiaojiao Mu, Qiantao Wang, Lee-Ping Wang, Stephen D. Fried, Jean-Philip Piquemal, Kevin N. Dalby and PENGYU REN, Grant F-1691, (The
University of Texas at Austin), “Modeling Organochlorine Compounds and the σ-Hole Effect Using a Polarizable Multipole Force Field”, The
Journal of Physical Chemistry B, 118, 6456-6465, (2014).
47055.
Ahmed F. Abdel-Magied, Amrendra K. Singh, Matti Haukka, MICHAEL G. RICHMOND, Grant B-1093, (University of North Texas) and Ebbe
Nordlander, “Diastereomeric Control of Enantioselectivity: Evidence for Metal Cluster Catalysis”, Chemical Communications, 50, 7705-7708,
(2014).
47056.
Md. Jakir Hossain, Subas Rajbangshi, Md. Mehedi M. Khan, Shishir Ghosh, Graeme Hogarth, Edward Rosenberg, Kenneth I. Hardcastle,
MICHAEL G. RICHMOND, Grant B-1093, (University of North Texas) and Shariff E. Kabir, “Experimental and Computational Studies on the
Reaction of Silanes with the Diphosphine-Bridged Triruthenium Clusters Ru3(CO)10(μ-dppf), Ru3(CO)10(μ-dppm) and Ru3(CO)9{μ3PPhCH2PPh(C6H4)}”, Journal of Organometallic Chemistry, 767, 185-195, (2014).
47057.
MICHAEL G. RICHMOND, Grant B-1093, (University of North Texas) and Zi-Ling Xue, “DFT Examination of Rare α-SiMe3 Abstraction in
Ta(NMe2)4[N(SiMe3)2]:
Formation of the Imide Compound Ta(=NSiMe3)(NMe2)3 and its Trapping to Give Guanidinate Imides”, Dalton
Transactions, 43, 12390-12395, (2014).
47058.
Jayita Dutta, MICHAEL G. RICHMOND, Grant B-1093, (University of North Texas) and Samaresh Bhattacharya, “Cycloruthenation of N(Naphthyl)salicylaldimine and Related Ligands: Utilization of the−C
RuBond in Catalytic Transfer Hydrogenation”,
European Journal of
Inorganic Chemistry, 4600-4610, (2014).
47059.
Megan K. Pennington-Boggio, Brian L. Conley, MICHAEL G. RICHMOND, Grant B-1093, (University of North Texas) and Travis J. Williams,
“Synthesis, Structure and Conformational Dynamics of Rhodium and Iridium Complexes of Dimethylbis(2-Pyridyl)Borate”, Polyhedron, 84, 24-31,
(2014).
47060.
Md. Arshad H. Chowdhury, Subas Rajbangshi, Ahibur Rahaman, Li Yang, Vladimir N. Nesterov, MICHAEL G. RICHMOND, Grant B-1093,
(University of North Texas), Shaikh M. Mobin and Shariff E. Kabir, “Phenazine-Substituted Polynuclear Osmium Clusters: Synthesis and DFT
182
Evaluation of the C-Metalated Derivatives Os3(CO)9(μ3,η2-C12H7N2)(μ-H) and Os3(CO)9(μ3,η2-C12H6N2)(μ-H)2”, Journal of Organometallic
Chemistry, 779, 21-29, (2015).
47061.
Li Yang, Vladimir N. Nesterov, Xiaoping Wang and MICHAEL G. RICHMOND, Grant B-1093, (University of North Texas), “Synthesis of the
Stereoisomeric Clusters 1,2-Os3(CO)10(trans-dpmn) and 1,2-Os3(CO)10(cis-dpmn)[where dpmn = 2,3-bis(diphenylphosphinomethyl)-5-norbornene]:
DFT Evaluation of the Isomeric Clusters 1,2-Os3(CO)10(dpmn) and Isomer-Dependent Diphosphine Ligand Activation”, Journal of Cluster Science,
26, 93-109, (2015).
47062.
Shishir Ghosh, Katherine B. Holt, Shariff E. Kabir, MICHAEL G. RICHMOND, Grant B-1093, (University of North Texas) and Graeme
Hogarth, “Electrocatalytic Proton Reduction Catalysed by the Low-Valent Tetrairon-Oxo Cluster [Fe4(CO)10(κ2-dppn)(μ4-O)]2− [dppn = 1,1’bis(diphenylphosphino)naphthalene]”, Dalton Transactions, 44, 5160-5169, (2015).
47063.
Li Yang, Vladimir N. Nesterov and MICHAEL G. RICHMOND, Grant B-1093, (University of North Texas), “Reaction of Ethyl (2Z)-Cyano-6Methoxyquinolin-2(1H)-Ylidene-Ethanoate (L) with Rhenium Carbonyls: Structural and Computational Studies on the Rhenium(I) Compound cisBrRe(CO)4L”, Polyhedron, 94, 83-89, (2015).
47064.
Md. Arshad H. Chowdhury, Subas Rajbangshi, Manzurul Karim, Shishir Ghosh, Shariff E. Kabir, Tasneem A. Siddiquee, Vladimir N. Nesterov and
MICHAEL G. RICHMOND, Grant B-1093, (University of North Texas), “Reactivity of [CpMo(CO)2]2 Towards Heterocyclic Thiols: Synthesis,
Structure and Bonding in the Sulfido-Ligated Cluster Cp3Mo3(µ-CO)2(μ-κ2-C7H4NS)(μ-S)(μ3-S)”, Inorganica Chimica Acta, 434, 97-103, (2015).
47065.
Mohd. Rezaul Haque, Shishir Ghosh, Graeme Hogarth, MICHAEL G. RICHMOND, Grant B-1093, (University of North Texas) and Shariff E.
Kabir, “Synthesis, Structure and Bonding of New Mono- and Dinuclear Molybdenum Complexes Containing Pyridine-2-Thiolate (pyS) and
Different P-Donors”, Inorganica Chimica Acta, 434, 150-157, (2015).
47066.
JEFFREY D. RIMER, Grant E-1794, (University of Houston), M. Kumar, R. Li, A. I. Lipulescu and M. D. Oleksiak, “Tailoring the
Physicochemical Properites of Zeolite Catalysts”, Catalysis Science and Technology, 4, 3762-3771, (2014).
47067.
Sahar Farmanesh, Jihae Chung, Ricardo D. Sosa, Jun Ha Kwak, Pankaj Karande and JEFFREY D. RIMER, Grant E-1794, (University of
Houston), “Natural Promoters of Calcium Oxalate Monohydrate Crystallization”, Journal of the American Chemical Society, 136, 12648-12657,
(2014).
47068.
Marlon T. Conato, Matthew D. Oleksiak, B. Peter McGrail, Radha K. Motkuri and JEFFREY D. RIMER, Grant E-1794, (University of
Houston), “Framework Stabilization of Si-Rich LTA Zeolite Prepared in Organic-Free Media”, Chemical Communications, 51, 269-272, (2015).
47069.
Arian Ghorbanpour, Abhishek Gumidyala, Lars C. Grabow, Steven P. Crossley and JEFFREY D. RIMER, Grant E-1794, (University of
Houston), “Epitaxial Growth of ZSM-5@Silicalite-1: A Core−Shell Zeolite Designed with Passivated Surface Acidity”, ACS Nano, 9, 4006-4016,
(2015).
47070.
Katy N. Olafson, Megan A. Ketchum, JEFFREY D. RIMER, Grant E-1794, (University of Houston) and Peter G. Vekilov, “Mechanisms of
Hematin Crystallization and Inhibition by the Antimalarial Drug Chloroquine”, Proceedings of the National Academy of Sciences, 112, 4946-4951,
(2015).
47071.
Lijing Su, Bradley Quade, Huayi Wang, Liming Sun, Xiaodong Wang and JOSE RIZO-REY, Grant I-1304, (The University of Texas
Southwestern Medical Center), “A Plug Release Mechanism for Membrane Permeation by MLKL”, Structure, 22, 1489-1500, (2014).
47072.
JOSE RIZO-REY, Grant I-1304, (The University of Texas Southwestern Medical Center) and Junjie Xu, “The Synaptic Vesicle Release
Machinery”, Annual Review of Biophysics, 44, 339-367, (2015).
47073.
Kyle D. Brewer, Taulant Bacaj, Andrea Cavalli, Carlo Camilloni, James D. Swarbrick, Jin Liu, Amy Zhou, Peng Zhou, Nicholas Barlow, Junjie
Xu, Alpay B. Seven, Eric A. Prinslow, Rashmi Voleti, Daniel Häussinger, Alexandre M.J.J. Bonvin, Diana R. Tomchick, Michele Vendruscolo,
Bim Graham, Thomas C. Südhof and JOSE RIZO-REY, Grant I-1304, (The University of Texas Southwestern Medical Center), “Dynamic
Binding Mode of a Synaptotagmin-1-SNARE Complex in Solution”, Nature Structural and Molecular Biology, 22, 555-564, (2015).
47074.
Devinder K. Ubhi and JON D. ROBERTUS, Grant F-1225, (The University of Texas at Austin), “The Cobalamin-Independent Methionine
Synthase Enzyme Captured in a Substrate-Induced Closed Conformation”, Journal of Molecular Biology, 427, 901-909, (2015).
47075.
M. L. Avila, GRIGORY ROGACHEV, Grant A-1853, (Texas A&M University), E. Koshchiy, L. T. Baby, J. Belarge, K. W. Kemper, A. N.
Kuchera and D. Santiago-Gonzalez, “α-Cluster Asymptotic Normalization Coefficients for Nuclear Astrophysics”, Physical Review C, 90,
042801(1-5), (2014).
47076.
Kuchera, A. M. Mukhamedzhanov, D. Santiago-Gonzalez and E. Uberseder, “Constraining the 6.05 MeV 0+ and 6.13 MeV 3− Cascade Transitions
in the 12C(α,γ)16O Reaction Using the Asymptotic Normalization Coeffiecients”, Physical Review Letters, 114, 071101(1-5), (2015).
183
47077.
Kuchera and D. Santiago-Gonzalez, “New Measurement of the α Asymptotic Normalization Coefficient of the ½+ State in 17O at 6.356 MeV that
Dominates the 13C(α,n)16O Reaction Rate at Temperatures Relevant for the s Process”, Physical Review C, 91, 048801(1-4), (2015).
47078.
Srekumar Vellalath, Khoi N. Van and DANIEL ROMO, Grant A-1280, (Texas A&M University), “Utility and NMR Studies of α,β-Unsaturated
Acylammonium Salts: Synthesis of Polycyclic Dihydropyranones and a Dihydropyridone”, Tetrahedron Letters, 56, 3647-3652, (2015).
47079.
Natalie L. Harvey, Joanna Krysiak, Supakarn Chamni, Sung Wook Cho, Stephan A. Sieber and DANIEL ROMO, Grant A-1280, (Texas A&M
University), “Synthesis of (±)-Spongiolactone Enabling Discovery of a More Potent Derivative”, Chemistry: A European Journal, 21, 1425-1428,
(2015).
47080.
Mikail E. Abbasov and DANIEL ROMO, Grant A-1280, (Texas A&M University), “The Ever-Expanding Role of Asymmetric Covalent
Organocatalysis in Scalable, Natural Product Synthesis”, Natural Product Reports, 31, 1318-1327, (2014).
47081.
Junhyeok Seo, Azim K. Ali and MICHAEL J. ROSE, Grant F-1822, (The University of Texas at Austin), “Novel Ligand Architectures for
Metalloenzyme Modeling: Anthracene-Based Ligands for Synthetic Modeling of Mono-(Fe) Hydrogenase”, Comments on Inorganic Chemistry,
34, 103-113, (2014).
47082.
Feng Li, Victoria M. Basile, Ryan T. Pekarek and MICHAEL J. ROSE, Grant F-1822, (The University of Texas at Austin), “Steric Spacing of
Molecular Linkers on Passivated Si(111) Photoelectrodes”, ACS APL Materials and Interfaces, 6, 20557-20568, (2014).
47083.
Junhyeok Seo, Hark Jin Kim, Ryan T. Pekarek and MICHAEL J. ROSE, Grant F-1822, (The University of Texas at Austin), “Hybrid
Organic/Inorganic Band-Edge Modulation of p-Si(111) Photoelectrodes: Effects of R, Metal Oxide and Pt on H2 Generation”, Journal of the
47084.
Keren A. Thomas Muthiah, Gummadi Durgaprasad, Zhu-Lin Xie, Owen M. Williams, Christopher Joseph, Vincent M. Lynch and MICHAEL J.
ROSE, Grant F-1822, (The University of Texas at Austin), “Mononuclear Iron(II) Dicarbonyls Derived from NNS Ligands – Structural Models
Related to a “Pre-Acyl” Active Site of Mono-Iron (Hmd) Hydrogenase”, European Journal of Inorganic Chemistry, 1675-1691, (2015).
47085.
Hark Jin Kim, Kara L. Kearney, Luc H. Le, Ryan T. Pekarek and and MICHAEL J. ROSE, Grant F-1822, (The University of Texas at Austin),
“Platinum-Enhanced Electron Transfer and Surface Passivation through Ultrathin Film Aluminum Oxide (AI2O3) on Si(111)
− CH3
Photoelectrodes”, ACS APL Materials and Interfaces, 7, 8572-8584, (2015).
47086.
Owen M. Williams, Alan H. Cowley and MICHAEL J. ROSE, Grant F-1822, (The University of Texas at Austin), “Structural and Electronic
Characterization of Multi-Electron Reduced Naphthalene (BIAN) Cobaloximes”, Dalton Transactions, 44, 13017-13029, (2015).
47087.
Junhyeok Seo, Ryan T. Pekarek and MICHAEL J. ROSE, Grant F-1822, (The University of Texas at Austin), “Photoelectrochemical Operation
of a Surface-Bound, Nickel-Phosphine H2 Evolution Catalyst on p-Si(111):
A Molecular Semiconductor/Catalyst Construct”, Chemical
Communications, DOI: 10.1039/c5cc02802g, (2015).
47088.
Feng Li, Victoria M. Basile and MICHAEL J. ROSE, Grant F-1822, (The University of Texas at Austin), “Electron Transfer through SurfaceGrown, Ferrocene-Capped Oligophenylene Molecular Wires (5−50 Å) on n-Si(111) Photoelectrodes”, Langmuir, 31, 7712-7716, (2015).
47089.
Ian J. McGough, Florian Steinberg, Da Jia, Peter A. Barbuti, Kirsty J. McMillan, Kate J. Heesom, Alan L. Whone, Maeve A. Caldwell, Daniel D.
Billadeau, MICHAEL K. ROSEN, Grant I-1544, (The University of Texas Southwestern Medical Center) and Peter J. Cullen, “Retromer Binding
to FAM21 and the WASH Complex Is Perturbed by the Parkinson Disease-Linked VPS35(D620N) Mutation”, Current Biology, 24, 1670-1676,
(2014).
47090.
Xing Judy Chen, Anna Julia Squarr, Raiko Stephan, Baoyu Chen, Theresa E. Higgins, David J. Barry, Morag C. Martin, MICHAEL K. ROSEN,
Grant I-1544, (The University of Texas Southwestern Medical Center), Sven Bogdan and Michael Way, “Ena/VASP Proteins Cooperate with the
WAVE Complex to Regulate the Actin Cytoskeleton”, Developmental Cell, 30, 569-584, (2014).
47091.
Sudeep Banjade and MICHAEL K. ROSEN, Grant I-1544, (The University of Texas Southwestern Medical Center), “Phase Transitions of
Multivalent Proteins Can Promote Clustering of Membrane Receptors”, eLife, 3, e04123(1-24), (2014).
47092.
Lindsay Clark, Jacob A. Zahm, Rustam Ali, Maciej Kukula, Liangqiao Bian, Steven M. Patrie, Kevin H. Gardner, MICHAEL K. ROSEN, Grant
I-1544, (The University of Texas Southwestern Medical Center) and Daniel M. Rosenbaum, “Methyl Labeling and TROSY NMR Spectroscopy of
Proteins Expressed in the Eukaryote Pichia pastoris”, Journal of Biomolecular NMR, 62, 239-245, (2015).
47093.
Jie Yin, Juan Carlos Mobarec, Peter Kolb and DANIEL M. ROSENBAUM, Grant I-1770, (The University of Texas Southwestern Medical
Center), “Crystal Structure of the Human OX2 Orexin Receptor Bound to the Insomnia Drug Suvorexant”, Nature, 519, 247-250, (2015).
184
47094.
Lindsay Clark, Jacob A. Zahm, Rustam Ali, Maciej Kukula, Liangqiao Bian, Steven M. Patrie, Kevin H. Gardner, Michale K. Rosen and DANIEL
M. ROSENBAUM, Grant I-1770, (The University of Texas Southwestern Medical Center), “Methyl Labeling and TROSY NMR Spectroscopy of
Proteins Expressed in the Eukaryote Pichia pastoris”, Journal of Biomolecular NMR, 62, 239-245, (2015).
47095.
Jing-Han Chen, Nickolaus M. Bruno, Ibrahim Karaman, Yujin Huang, Jianguo Li and JOSEPH H. ROSS, JR., Grant A-1526, (Texas A&M
University), “Calorimetric and Magnetic Study for Ni50Mn36In14 and Relative Cooling Power in Paramagnetic Inverse Magnetocaloric Systems”,
Journal of Applied Physics, 116, 203901(1-7), (2014).
47096.
Ali A. Sirusi, JOSEPH H. ROSS, JR., Grant A-1526, (Texas A&M University), Xinlin Yan and Silke Paschen, “NMR Study of Ba8Cu5SixGe41−x
Clathrate Semiconductors”, Physical Chemistry Chemical Physics, 17, 16991-16996, (2015).
47097.
Inga Jarmoskaite, Hari Bhaskaran, Soenke Seifert and RICK RUSSELL, Grant F-1563, (The University of Texas at Austin), “DEAD-Box Protein
CYT-19 is Activated by Exposed Helices in a Group I Intron RNA”, Proceedings of the National Academy of Sciences, DOI:
10.1073/pnas.1404307111/-/DCSupplemental, (2014).
47098.
Cynthia Pan, Jeffrey P. Potratz, Brian Cannon, Zachary B. Simpson, Jessica L. Ziehr, Pilar Tijerina and RICK RUSSELL, Grant F-1563, (The
University of Texas at Austin), “DEAD-Box Helicase Proteins Disrupt RNA Tertiary Structure through Helix Capture”, PLoS Biology, 12,
e1001981(1-10), (2014).
47099.
RICK RUSSELL, Grant F-1563, (The University of Texas at Austin), “Unwinding the Mechanisms of a DEAD-Box RNA Helicase in Cancer”,
Journal of Molecular Biology, 427, 1797-1800, (2015).
47100.
Saipraveen Srinivasan, Juha-Pekka Mattila and SANDRA L. SCHMID, Grant I-1823, (The University of Texas Southwestern Medical Center),
“Intrapolypeptide Interactions between the GTPase Effector Domain (GED) and the GTPase Domain Form the Bundle Signaling Element in
Dynamin Dimers”, Biochemistry, 53, 5724-5726, (2014).
47101.
Juha-Pekka Mattila, Anna V. Shnyrova, Anna C. Sundborger, Eva Rodriguez Hortelano, Marc Fuhrmans, Sylvia Neumann, Marcus Müller, Jenny
E. Hinshaw, SANDRA L. SCHMID, Grant I-1823, (The University of Texas Southwestern Medical Center) and Vadim A. Frolov, “A HemiFission Intermediate Links Two Mechanistically Distinct Stages of Membrane Fission”, Nature, 524, 109-113, (2015).
47102.
M. Sayrac, A. A. Kolomenskii, S. Anumula, Y. Boran, N. A. Hart, N. Kaya, J. Strohaber and HANS A. SCHUESSLER, Grant A-1546, (Texas
A&M University), “Pressure Optimization of High Harmonic Generation in a Differentially Pumped Ar or H2 Gas Jet”, Review of Scientific
Instruments, 86, 043108(1-6), (2015).
47103.
Da-Wei Wang, Ren-Bao Liu, Shi-Yao Zhu and MARLAN O. SCULLY, Grant A-1261, (Texas A&M University), “Superradiance Lattice”,
Physical Review Letters, 114, 043602(1-5), (2015).
47104.
Da-Wei Wang and MARLAN O. SCULLY, Grant A-1261, (Texas A&M University), “Heisenberg Limit Superradiant Superresolving
Metrology”, Physical Review Letters, 113, 083601(1-5), (2014).
47105.
Tao Peng, Hui Chen, Yanhua Shih and MARLAN O. SCULLY, Grant A-1261, (Texas A&M University), “Delayed-Choice Quantum Eraser with
Thermal Light”, Physical Review Letters, 112, 180401(1-5), (2014).
47106.
Brett H. Hokr, Joel N. Bixler, Gary D. Noojin, Robert J. Thomas, Benjamin A. Rockwell, Vladislav V. Yakovlev and MARLAN O. SCULLY,
Grant A-1261, (Texas A&M University), “Single-Shot Stand-Off Chemical Identification of Powders Using Random Raman Lasing”, Proceedings
of the National Academy of Sciences, 111, 12320-12324, (2014).
47107.
MARLAN O. SCULLY, Grant A-1261, (Texas A&M University), “The QASER Revisited: Insights Gleaned from Analytical Solutions to
Simple Models”, Laser Physics, 24, 094014(1-6), (2014).
47108.
Ziyun Di, Brett H. Hokr, Han Cai, Kai Wang, Vladislav V. Yakovlev, Alexei V. Sokolov and MARLAN O. SCULLY, Grant A-1261, (Texas
A&M University), “Spatially Offset Raman Mictospectroscopy of Highly Scattering Tissue: Theory and Experiment”, Journal of Modern Optics,
62, 97-101, (2015).
47109.
Dmitri V. Voronine, Alexander M. Sinyukov, Xia Hua, Elango Munusamy, Gombojav Ariunbold, Alexei V. Sokolov and MARLAN O. SCULLY,
Grant A-1261, (Texas A&M University), “Complex Line Shapes in Surface-Enhanced Coherent Raman Spectroscopy”, Journal of Modern Optics,
62, 90-96, (2015).
47110.
Xi-Wen Zhang, A. Kalachev, P. Hemmer, MARLAN O. SCULLY, Grant A-1261, (Texas A&M University) and O. Kocharovskaya, “Quantum
Memory Based on Phase Matching Control”, Laser Physics, 24, 094016(1-13), (2014).
47111.
Jonathan V. Thompson, Charles W. Ballmann, Han Cai, Zhenhuan Yi, Yuri V. Rostovtsev, Alexei V. Sokolov, Phillip Hemmer, Aleksei M.
Zheltikov, Gombojav O. Ariunbold and MARLAN O. SCULLY, Grant A-1261, (Texas A&M University), “Pulsed Cooperative Backward
Emissions from Non-Degenerate Atomic Transitions in Sodium”, New Journal of Physics, 16, 103017(1-1-9), (2014).
185
47112.
Da-Wei Wang, Shi-Yao Zhu, Jörg Evers and MARLAN O. SCULLY, Grant A-1261, (Texas A&M University), “High-Frequency Light Reflector
via Low-Frequency Light Control”, Physical Review A, 91, 011801(1-5), (2015).
47113.
Xia Hua, Dmitri V. Voronine, Charles W. Ballmann, Alexander M. Sinyukov, Alexei V. Sokolov and MARLAN O. SCULLY, Grant A-1261,
(Texas A&M University), “Nature of Surface-Enhanced Coherent Raman Scattering”, Physical Review A, 89, 043841(1-7), (2014).
47114.
Luqi Yuan, Da-Wei Wang, Christopher O’Brien, Anatoly A. Svidzinsky and MARLAN O. SCULLY, Grant A-1261, (Texas A&M University),
“Sideband Generation of Transient Lasing without Population Inversion”, Physical Review A, 90, 023836(1-7), (2014).
47115.
Brett H. Hokr, Joel N. Bixler, Gabriel Elpers, Byron Zollars, Robert J. Thomas, Vladislav V. Yakovlev and MARLAN O. SCULLY, Grant A1261, (Texas A&M University), “Modeling Focusing Gaussian Beams in a Turbid Medium with Monte Carlo Simulations”, Optic Express, DOI:
10.1364/OE.23.008699, (2015).
47116.
Yujie Shen, Dmitri V. Voronine, Alexei V. Sokolov and MARLAN O. SCULLY, Grant A-1261, (Texas A&M University), “Low Wavenumber
Efficient Single-Beam Coherent Anti-Strokes Raman Scattering Using a Spectral Hole”, Optic Letters, 40, 1223-1226, (2015).
47117.
Dmitri V. Voronine, Weiguang Huo and MARLAN O. SCULLY, Grant A-1261, (Texas A&M University), “Ultrafast Dynamics of Surface
Plasmon Nanolasers with Quantum Coherence and External Plasmonic Feedback”, Journal of Optics, 16, 114013(1-8), (2014).
47118.
Kiri Kilpatrick, Yimeng Zeng, Tommy Hancock and LAURA SEGATORI, Grant C-1824, (Rice University), “Genetic and Chemical Activation
of TFEB Mediates Clearance of Aggregated α-Synuclein”, PLoS One, 10, e0120819(1-21), (2015).
47119.
Wensi Song, Seung Soo Lee, Marzia Savini, Lauren Popp, Vivki L. Colvin and LAURA SEGATORI, Grant C-1824, (Rice University), “Ceria
Nanoparticles Stabilized by Organic Surface Coatings Activate the Lysosome-Autophagy System and Enhance Autophagic Clearance”, ACS Nano,
8, 10328-10342, (2014).
47120.
LAURA SEGATORI, Grant C-1824, (Rice University), “Impairment of Homeostasis in Lysosomal Storage Disorders”, International Union of
Biochemistry and Molecular Biology, 66, 472-477, (2014).
47121.
Fei Guo, Zheng Liu, Ping-An Fang, Qinfen Zhang, Elena T. Wright, Weimin Wu, Ci Zhang, Frank Vago, Yue Ren, Joanita Jakana, Wah Chiu,
PHILIP SERWER, Grant AQ-0764, (The University of Texas Health Science Center at San Antonio) and Wen Jiang, “Capsid Expansion
Mechanism of Bacteriophage T7 Revealed by Multistate Atomic Models Derived from Cryo-EM Reconstructions”, Proceedings of the National
Academy of Sciences, 111, E4606-E4614, (2014).
47122.
PHILIP SERWER, Grant AQ-0764, (The University of Texas Health Science Center at San Antonio), Elena T. Wright, Juan T. Chang and
Xiangan Liu, “Enhancing and Initiating Phage-Based Therapies”, Bacteriophage, 4, e961869(1-13), (2014).
47123.
Christina M. Davis, Yuki Kawashima, Kei Ohkubo, Jong Min Lim, Dongho Kim, Shunichi Fukuzumi and JONATHAN L. SESSLER, Grant F1018, (The University of Texas at Austin), “Photoinduced Electron Transfer from a Tetrathiafulvalene-Calix[4]Pyrrole to a Porphyrin Carboxylate
within a Supramolecular Ensemble”, The Journal of Physical Chemistry C, 118, 13503-13513, (2014).
47124.
Christina M. Davis, Jong Min Lim, Karina R. Larsen, Dong Sub Kim, Young Mo Sung, Dani M. Lyons, Vincent M. Lynch, Kent A. Nielsen, Jan
O. Jeppesen, Dongho Kim, Jung Su Park and JONATHAN L. SESSLER, Grant F-1018, (The University of Texas at Austin), “Ion-Regulated
Allosteric Binding of Fullerenes (C60 and C70) by Tetrathiafulvalene-Calix[4]Pyrroles”, Journal of the American Chemical Society, 136, 1041010417, (2014).
47125.
Kei Ohkubo, Kentaro Mase, Elizabeth Karnas, JONATHAN L. SESSLER, Grant F-1018, (The University of Texas at Austin) and Sunichi
Fukuzumi, “Cyclo[8]Pyrrole: An Androgynous Expanded Porphyrin That Acts as Both an Electron Donor and Acceptor in Anion-Bound
Supramolecular Electron Donor−Acceptor Complexes”, The Journal of Physical Chemistry C, 118, 18436-18444, (2014).
47126.
Nathan L. Bill, Masatoshi Ishida, Yuki Kawashima, Kei Ohkubo, Young Mo Sung, Vincent M. Lynch, Jong Min Lim, Dongho Kim, JONATHAN
L. SESSLER, Grant F-1018, (The University of Texas at Austin) and Shunichi Fukuzumi, “Long-Lived Charge-Separated States Produced in
Supramolecular Complexes between Anionic and Cationic Porphyrins”, Chemical Science, 5, 3888-3896, (2014).
47127.
Min Hee Lee, Hyun Mi Jeon, Ji Hye Han, Nayoung Park, Chulhun Kang, JONATHAN L. SESSLER, Grant F-1018, (The University of Texas at
Austin) and Jong Seung Kim, “Toward a Chemical Marker for Inflammatory Disease: A Fluorescent Probe for Membrane-Localized Thioredoxin”,
Journal of the American Chemical Society, 136, 8430-8437, (2014).
47128.
Yan Du, Byung Joon Lim, Bingling Li, Yu Sherry Jiang, JONATHAN L. SESSLER, Grant F-1018, (The University of Texas at Austin) and
Andrew D. Ellington, “Reagentless, Ratiometric Electrochemical DNA Sensors with Improved Robustness and Reproducibility”, Analytical
Chemistry, 86, 8010-8016, (2014).
186
47129.
Min Hee Lee, Nayoung Park, Chunsik Yi, Ji Hye Han, Ji Hye Hong, Kwang Pyo Kim, Dong Hoon Kang, JONATHAN L. SESSLER, Grant F1018, (The University of Texas at Austin), Chulhun Kang and Jong Seung Kim, “Mitochondria-Immobilized pH-Sensitive Off−On Fluorescent
Probe”, Journal of the American Chemcial Society, 136, 14136-14142, (2014).
47130.
Abdullah Aydogan and JONATHAN L. SESSLER, Grant F-1018, (The University of Texas at Austin), “An Imidazolium-Functionalized SelfAssembling Calix[4]Pyrrole”, Chemical Communications, 50, 13600-13603, (2014).
47131.
Indrajit Saha, Kyung Hwa Park, Mina Han, Sung Kuk Kim, Vincent M. Lynch, JONATHAN L. SESSLER, Grant F-1018, (The University of
Texas at Austin) and Chang-Hee Lee, “Calix[4]Tetrahydrothiophenopyrrole:
A Ditopic Receptor Displaying a Split Personality for Ion
Recognition”, Organic Letters, 16, 5414-5417, (2014).
47132.
Han-Yuan Gong, Feng Tang, Brett M. Rambo, Rui Cao, Jun-Feng Xiang and JONATHAN L. SESSLER, Grant F-1018, (The University of
Texas at Austin), “Aromatic Sulfonate Anion-Induced Pseudorotaxanes:
Environmentally Benign Synthesis, Selectivity and Structural
Characterization”, Chemical Communications, 51, 1795-1798, (2015).
47133.
Christina M. Davis, Kei Ohkubo, I-Ting Ho, Zhan Zhang, Masatoshi Ishida, Yuanyuan Fang, Vincent M. Lynch, Karl M. Kadish, JONATHAN L.
SESSLER, Grant F-1018, (The University of Texas at Austin) and Shunichi Fukuzumi, “Near-Infrared-Induced Electron Transfer of an Uranyl
Macrocyclic Complex without Energy Transfer to Dioxygen”, Chemical Communications, 51, 6757-6760, (2015).
47134.
Nathan L. Bill, Olga Trukhina, JONATHAN L. SESSLER, Grant F-1018, (The University of Texas at Austin) and Tomás Torres,
“Supramolecular Electron Transfer-Based Switching Involving Pyrrolic Macrocycles. A New Approach to Sensor Development?”, Chemical
Communications, 51, 7781-7794, (2015).
47135.
Christina M. Davis, Kei Ohkubo, Aaron D. Lammer, Dong Sub Kim, Yuki Kawashima, JONATHAN L. SESSLER, Grant F-1018, (The
University of Texas at Austin) and Shunichi Fukuzumi, “Photoinduced Electron Transfer in a Supramolecular Triad Produced by Porphyrin AnionInduced Electron Transfer from Tetrathiafulvalene Calix[4]Pyrrole to Li+@C60”, Chemical Communications, 51, 9789-9792, (2015).
47136.
Abdullah Aydogan, Gawon Lee, Chang-Hee Lee and JONATHAN L. SESSLER, Grant F-1018, (The University of Texas at Austin), “Reversible
Assembly and Disassembly of Receptor-Decorated Gold Nanoparticles Controlled by Ion Recognition”, Chemistry: A European Journal, 21, 23682376, (2015).
47137.
Jinggeng Zhou, Dongping Lu, Guangyuan Xu, Scott A. Finlayson, Ping He and LIBO SHAN, Grant A-1795, (Texas A&M University), “The
Dominant Negative ARM Domain Uncovers Multiple Functions of PUB13 in Arabidopsis Immunity, Flowering and Senescence”, Journal of
Experimental Botany, 66, 3353-3366, (2015).
47138.
Bo Li, Shan Jiang, Xiao Yu, Cheng Cheng, Sixue Chen, Yanbing Cheng, Joshua S. Yuan, Daohong Jiang, Ping He and LIBO SHAN, Grant A1795, (Texas A&M University), “Phosphorylation of Trihelix Transcriptional Repressor ASR3 by MAP KINASE4 Negatively Regulates
Arabidopsis Immunity”, The Plant Cell, 27, 839-856, (2015).
47139.
Baomin Feng, Chenglong Liu, Marcos V.V. de Oliveira, Aline C. Intorne, Bo Li, Kevin Babilonia, Gonçalo A. de Souza Filho, LIBO SHAN,
Grant A-1795, (Texas A&M University) and Ping He, “Protein Poly(ADP-ribosyl)ation Regulates Arabidopsis Immune Gene Expression and
Defense Responses”, PLoS Genetics, 11, e1004936(1-12), (2015).
47140.
Ana Marcia E. de A. Manhães, Marcos V.V. de Oliveira and LIBO SHAN, Grant A-1795, (Texas A&M University), “Establishment of an
Efficient Virus-Induced Gene Silencing (VIGS) Assay in Arabidopsis by Agrobacterium-Mediated Rubbing Infection”, Plant Gene Silencing:
Methods and Protocols, Methods in Molecular Biology, 1287, 235-241, (2015).
47141.
Fangjun Li, Cheng Cheng, Fuhao Cui, Marcos V.V. de Oliveira, Xiao Yu, Xiangzong Meng, Aline C. Intorne, Kevin Babilonia, Maoying Li, Bo Li,
Sixue Chen, Xiangeng Ma, Shunyuan Xiao, Yi Zheng, Zhangjun Fei, Richard P. Metz, Charles D. Johnson, Hisashi Koiwa, Wenxian Sun, Zhaohu
Li, Gonçalo A. de Souza Filho, LIBO SHAN, Grant A-1795, (Texas A&M University) and Ping He, “Modulation of RNA Polymerase II
Phosphorylation Downstream of Pathogen Perception Orchestrates Plant Immunity”, Cell Host and Microbe, 16, 1-11, (2014).
47142.
Yunhua Shi, Alireza Abdolvahabi and BRYAN F. SHAW, Grant AA-1854, (Baylor University), “Protein Charge Ladders Reveal that the Net
Charge of ALS-Linked Superoxide Dismutase can be Different in Sign and Magnitude from Predicted Values”, Protein Science, 23, 1417-1433,
(2014).
47143.
Alireza Abdolvahabi, Jennifer L. Gober, Richard A. Mowery, Yunhua Shi and BRYAN F. SHAW, Grant AA-1854, (Baylor University), “MetalIon-Specific Screening of Charge Effects in Protein Amide H/D Exchange and the Hofmeister Series”, Analytical Chemistry, 86, 10303-10310,
(2014).
187
47144.
Alireza Abdolvahabi, Yunhua Shi, Nicholas R. Rhodes, Nathan P. Cook, Angel A. Martí and BRYAN F. SHAW, Grant AA-1854, (Baylor
University), “Arresting Amyloid with Coulomb’s Law: Acetylation of ALS-Linked SOD1 by Aspirin Impedes Aggregation”, Biophysical Journal,
108, 1199-1212, (2015).
47145.
Eric C. Spivey, Blerta Xhemalce, JASON B. SHEAR, Grant F-1331, (The University of Texas at Austin) and Ilya J. Finkelstein, “3D-Printed
Microfluidic Microdissector for High-Throughput Studies of Cellular Aging”, Analytical Chemistry, 86, 7406-7412, (2014).
47146.
Weina Jiang, Lloyd Lumata, Wei Chen, Shanrong Zhang, Zoltan Kovacs, A. DEAN SHERRY, Grant AT-0584, (The University of Texas at
Dallas) and Chalermchai Khemtong, “Hyperpolarized
15
N-pyridine Derivatives as pH-Sensitive MRI Agents”, Scientific Reports, 5, 9104(1-6),
(2015).
47147.
Osasere M. Evbuomwan, Joohwan Lee, Mark Woods and A. DEAN SHERRY, Grant AT-0584, (The University of Texas at Dallas), “The
Presence of Fast-Exchanging Proton Species in Aqueous Solutions of paraCEST Agents Can Impact Rate Constants Measured for Slower
Exchanging Species When Fitting CEST Spectra to the Bloch Equations”, Inorganic Chemistry, 53, 10012-10014, (2014).
47148.
Karlos X. Moreno, Khaled Nasr, Mark Milne, A. DEAN SHERRY, Grant AT-0584, (The University of Texas at Dallas) and Warren J. Goux,
“Nuclear Spin Hyperpolarization of the Solvent Using Signal Amplification by Reversible Exchange (SABRE)”, Journal of Magnetic Resonance,
257, 15-23, (2015).
47149.
Yuanyuan Li, Hong Wen, Yuanxin Xi, Kaori Tanaka, Haibo Wang, Danni Peng, Yongfeng Ren, Qihuang Jin, Sharon Y.R. Dent, Wei Li, Haitao Li
and XIAOBING SHI, Grant G-1719, (The University of Texas M. D. Anderson Cancer Center), “AF9 YEATS Domain Links Histone
Acetylation to DOT1L-Mediated H3K79 Methylation”, Cell, 159, 558-571, (2014).
47150.
Hong Wen, Yuanyuan Li, Yuanxin Xi, Shiming Jiang, Sabrina Stratton, Danni Peng, Kaori Tanaka, Yongfeng Ren, Zheng Xia, Jun Wu, Bing Li,
Michelle C. Barton, Wei Li, Haitao Li and XIAOBING SHI, Grant G-1719, (The University of Texas M. D. Anderson Cancer Center),
“ZMYND11 Links Histone H3.3K36me3 to Transcription Elongation and Tumour Suppression”, Nature, 508, 263-268, (2014).
47151.
Rui Guo, Lijuan Zheng, Juw Won Park, Ruitu Lv, Hao Chen, Fangfang Jiao, Wenqi Xu, Shirong Mu, Hong Wen, Jinsong Qui, Zhentian Wang,
Pengyuan Yang, Feizhen Wi, Jingyi Hui, Xiangdong Fu, XIAOBING SHI, Grant G-1719, (The University of Texas M. D. Anderson Cancer
Center), Yujiang Geno Shi, Yi Xing, Fei Lan and Yang Shi, “BS69/ZMYND11 Reads and Connects Histone H3.3 Lysine 36 TrimethylationDecorated Chromatin to Regulated Pre-mRNA Processing”, Molecular Cell, 56, 298-310, (2014).
47152.
Yu-Jung Ly, Chun-Yuan Wang, Jisun Kim, Hung-Ying Chen, Ming-Yen Lu, Yen-Chun Chen, Wen-Hao Chang, Lih-Juann Chen, Mark I.
Stockman, CHIH-KANG SHIH, Grant F-1672, (The University of Texas at Austin) and Shangjr Gwo, “All-Color Plasmonic Nanolasers with
Ultralow Thresholds: Autotuning Mechanism for Single-Mode Lasing”, Nano Letters, 14, 4381-4388, (2014).
47153.
Yanwen Wu, Chengdong Zhang, N. Mohammadi Estakhri, Yang Zhao, Jisun Kim, Matt Zhang, Xing-Xiang Liu, Greg K. Pribil, Andrea Alù,
CHIH-KANG SHIH, Grant F-1672, (The University of Texas at Austin) and Xiaoqin Li, “Intrinsic Optical Properties and Enhanced Plasmonic
Response of Epitaxial Silver”, Advanced Materials, 26, 6106-6110, (2014).
47154.
Yang Xu, Ireneusz Miotkowski, Chang Liu, Jifa Tian, Hyoungdo Nam, Nasser Alidoust, Jiuning Hu, CHIH-KANG SHIH, Grant F-1672, (The
University of Texas at Austin), M. Zahid Hasan and Yong P. Chen, “Observation of Topological Surface State Quantum Hall Effect in an Intrinsic
Three-Dimensional Topological Insulator”, Nature Physics, 10, 956-963, (2014).
47155.
Ming-Hui Chiu, Chendong Zhang, Hung-Wei Shiu, Chih-Piao Chuu, Chang-Hsiao Chen, Chih-Yuan S. Chang, Chia-Hao Chen, Mei-Yin Chou,
CHIH-KANG SHIH, Grant F-1672, (The University of Texas at Austin) and Lain-Jong Li, “Determination of Band Alignment in the SingleLayer MoS2/WSe2 Heterojunction”, Nature Communications, 6, 7666(1-6), (2015).
47156.
Ya-Lan Wang, Nasim Mohammadi Estakhri, Amber Johnson, Hai-Yang Li, Li-Xiang Xu, Zhenyu Zhang, Andrea Alù, Qu-Quan Wang and CHIHKANG SHIH, Grant F-1672, (The University of Texas at Austin), “Tailoring Plasmonic Enhanced Upconversion in Single NaYF4:Yb3+/Er3+
Nanocrystals”, Scientific Reports, 5, 10196(1-7), (2015).
47157.
Yichao Tian, He Tian, Y. L. Wu, L. L. Zhu, L. Q. Tao, W. Zhang, Y. Shu, D. Xie, Y. Yang, Z. Y. Wei, X. H. Lu, Tian-Ling Ren, CHIH-KANG
SHIH, Grant F-1672, (The University of Texas at Austin) and Jimin Zhao, “Coherent Generation of Photo-Thermo-Acoustic Wave from Graphene
Sheets”, Scientific Reports, 5, 10582(1-8), (2015).
47158.
Jungdai Kim, Shengyong Qin, Yi Zhang, Wenguang Zhu and CHIH-KANG SHIH, Grant F-1672, (The University of Texas at Austin),
“Influence of Quantum Well States on the Formation of Au−Pb Alloy in Ultra-Thin Pb Films”, Surface Science, 632, 174-179, (2015).
47159.
Jianda Wu, Márton Kormos and QIMIAO SI, Grant C-1411, (Rice University), “Finite-Temperature Spin Dynamics in a Perturbed Quantum
Critical Ising Chain with an E8 Symmetry”, Physical Review Letters, 113, 247201(1-5), (2014).
188
47160.
QIMIAO SI, Grant C-1411, (Rice University), Jedediah H. Pixley, Emilian Nica, Seiji J. Yamamoto, Pallab Goswami, Rong Yu and Stefan
Kirchner, “Kondo Destruction and Quantum Criticality in Kondo Lattice Sytems”, Journal of the Physical Society of Japan, 83, 061005(1-11),
(2014).
47161.
Xingye Lu, J. T. Park, Rui Zhang, Huiqian Luo, Andriy H. Nevidomskyy, QIMIAO SI, Grant C-1411, (Rice University) and Pengcheng Dai,
47162.
Yongkang Luo, Leonid Pourovskii, S. E. Rowley, Yuke Li, Chunmu Feng, Antoine Georges, Jianhui Dai, Guanghan Cao, Zhu’an Xu, QIMIAO SI,
Grant C-1411, (Rice University) and N. P. Ong, “Heavy-Fermion Quantum Criticality and Destruction of the Kondo Effect in a Nickel
Oxypnictide”, Nature Materials, 13, 777-781, (2014).
47163.
J. H. Pixley, Rong Yu and QIMIAO SI, Grant C-1411, (Rice University), “Quantum Phases of the Shastry-Sutherland Kondo Lattice:
Implications for the Global Phase Diagram of Heavy-Fermion Metals”, Physical Review Letters, 113, 176402(1-5), (2014).
47164.
Frank Steglich, Heike Pfau, Stefan Lausberg, Sandra Hamann, Peijie Sun, Ulrike Stockert, Manuel Brando, Sven Friedemann, Cornelius Krellner,
Christoph Geibel, Steffen Wirth, Stefan Kirchner, Elihu Abrahams and QIMIAO SI, Grant C-1411, (Rice University), “Evidence of a Kondo
Destroying Quantum Critical Point in YbRh2Si2”, Journal of the Physical Society of Japan, 83, 061001(1-8), (2014).
47165.
Chenglin Zhang, Yu Song, L.-P. Regnault, Yixi Su, M. Enderle, J. Kulda, Guotai Tan, Zachary S. Sims, Takeshi Egami, QIMIAO SI, Grant C1411, (Rice University) and Pengcheng Dai, “Anisotropic Neutron Spin Resonance in Underdoped Superconducting NaFe1−xCoxAs”, Physical
Review B, 90, 140502(1-5), (2014).
47166.
J. H. Pixley, Ang Cai and QIMIAO SI, Grant C-1411, (Rice University), “Cluster Extended Dynamical Mean-Field Approach and
Unconventional Superconductivity”, Physical Review B, 91, 125127(1-14), (2015).
47167.
Lin Jiao, Ye Chen, Yoshimitsu Kohama, David Graf, E. D. Bauer, John Singleton, Jian-Xin Zhu, Zongfa Weng, Giuming Pang, Tian Shang, Jinglei
Zhang, Han-Oh Lee, Tuson Park, Marcelo Jaime, J. D. Thompson, Frank Steglich, QIMIAO SI, Grant C-1411, (Rice University) and H. Q. Yuan,
“Fermi Surface Reconstruction and Multiple Quantum Phase Transitions in the Antiferromagnet CeRhIn5”, Proceedings of the National Academy
of Sciences, 112, 673-678, (2015).
47168.
Chenglin Zhang, J. T. Park, Xingye Lu, Rong Yu, Yu Li, Wenliang Zhang, Yang Zhao, J. W. Lynn, QIMIAO SI, Grant C-1411, (Rice University)
and Pengcheng Dai, “Neutron Spin Resonance as a Probe of Superconducting Gap Anisotropy in Partially Detwinned Electron Underdoped
NaFe0.985Co0.015As”, Physical Review B, 91, 104520(1-5), (2015).
47169.
Changxia Yuan, Anders M. Eliasen, Andrew M. Camelio and DIONICIO R.SIEGEL, Grant F-1694, (The University of Texas at Austin),
“Preparation of Phenols by Phthaloyl Peroxide−Mediated Oxidation of Arenes”, Nature Protocols, 11, 2624-2629, (2014).
47170.
Atsushi Nagai, Jason B. Miller, Jia Du, Petra Kos, Mihaela C. Stefan and DANIEL J. SIEGWART, Grant I-1855, (The University of Texas
Southwestern Medical Center), “Biocompatible Organic Charge Transfer Complex Nanoparticles Based on a Semi-Crystalline Cellulose
Template”, Chemical Communications, 51, 11868-11871, (2015).
47171.
Elizabeth A. Rainbolt, Jason B. Miller, Katherine E. Washington, Suchitra A. Senevirthne, Michael C. Biewer, DANIEL J. SIEGWART, Grant I1855, (The University of Texas Southwestern Medical Center) and Mihaela C. Stefan, “Fine-Tuning Thermoresponsive Functional Poly(ɛcaprolactone)s to Enhance Micelle Stability and Drug Loading”, Journal of Materials Chemistry B, DOI: 10.1039/c4tb02016b, (2015).
47172.
Kai Wang, Miaochan Zhi, Xia Hua and ALEXEI V. SOKOLOV, Grant A-1547, (Texas A&M University), “Ultrafast Waveform Synthesis and
Characterization Using Coherent Raman Sidebands in a Reflection Scheme”, Optics Express, 22, 21411-21420, (2014).
47173.
Charles W. Ballmann, Bin Cao, Alexander M. Sinyukov, ALEXEI V. SOKOLOV, Grant A-1547, (Texas A&M University) and Dmitri V.
Voronine, “Dual-Tip-Enhanced Ultrafast CARS Nanoscopy”, New Journal of Physics, 16, 083004(1-14), (2014).
47174.
Jonathan V. Thompson, Charles W. Ballmann, Han Cai, Zhenhuan Yi, Yuri V. Rostovtsev, ALEXEI V. SOKOLOV, Grant A-1547, (Texas A&M
University), Phillip Hemmer, Aleksei M. Zheltikov, Gombojav O. Ariunbold and Marlan O. Scully, “Pulsed Cooperative Backward Emission from
Non-Degenerate Atomic Transitions in Sodium”, New Journal of Physics, 16, 103017(1-9), (2014).
47175.
Ziyun Di, Brett H. Hokr, Han Cai, Kai Wang, Vladislav V. Yakovlev, ALEXEI V. SOKOLOV, Grant A-1547, (Texas A&M University) and
Marlan O. Scully, “Spatially Offset Raman Microspectroscopy of Highly Scattering Tissue: Theory and Experiment”, Journal of Modern Optics,
62, 97-101, (2015).
47176.
Dmitri V. Voronine, Alexander M. Sinyukov, Xia Hua, Elango Munusamy, Gombojav Ariunbold, ALEXEI V. SOKOLOV, Grant A-1547,
(Texas A&M University) and Marlan O. Scully, “Complex Line Shapes in Surface-Enhanced Coherent Raman Spectroscopy”, Journal of Modern
Optics, 62, 90-96, (2014).
189
47177.
Yujie Shen, Dmitri V. Voronine, ALEXEI V. SOKOLOV, Grant A-1547, (Texas A&M University) and Marlan O. Scully, “Low Wavenumber
Efficient Single-Beam Coherent Anti-Stokes Raman Scattering Using a Spectral Hole”, Optics Letters, 40, 1223-1226, (2015).
47178.
Zhenhuan Yi, Pankaj K. Jha, Luqi Yuan, Dmitri V. Voronine, Gombojav O. Ariunbold, Alexander M. Sinyukov, Ziyun Di, Vladmir A. Sautenkov,
Yuri V. Rostovtsev and ALEXEI V. SOKOLOV, Grant A-1547, (Texas A&M University), “Observing the Transition from Yoked
Superfluorescence to Superradiance”, Optics Communications, 351, 45-49, (2015).
47179.
Kai Wang, Alexandra A. Zhdanova, Miaochan Zhi, Xia Hua and ALEXEI V. SOKOLOV, Grant A-1547, (Texas A&M University),
“Multicolored Femtosecond Pulse Synthesis Using Coherent Raman Sidebands in a Reflection Scheme”, Applied Sciences, 5, 145-156, (2015).
47180.
Sourav Maiti, Hsiang-Yun Chen, Yerok Park and DONG HEE SON, Grant A-1639, (Texas A&M University), “Evidence for the Ligand-Assisted
Energy Transfer from Trapped Exciton to Dopant in Mn-Doped CdS/ZnS Semiconductor Nanocrystals”, The Journal of Physical Chemsitry C, 118,
18226-18232, (2014).
47181.
Yerok Park and DONG HEE SON, Grant A-1639, (Texas A&M University), “Temperature-Dependent Energy Transfer in Mn-Doped CdS/ZnS
Nanocrystals”, Bulletin of the Korean Chemical Society, 36, 757-761, (2015).
47182.
Zhenhua Luo, Xuyang Feng, Haoli Wang, Weiyi Xu, Yong Zhao, Wenbin Ma, Songshan Jiang, Dan Liu, Junjiu Huang and ZHOU SONGYANG,
Grant Q-1673, (Baylor College of Medicine), “Mir-23a Induces Telomere Dysfunction and Cellular Senescence by Inhibiting TRF2 Expression”,
Aging Cell, 14, 391-399, (2015).
47183.
Mengfan Tang, Yujing Li, Yi Zhang, Yuxi Chen, Wenjun Huang, Dan Wang, Arthur J. Zaug, Dan Liu, Yong Zhao, Thomas R. Cech, Wenbin Ma
and ZHOU SONGYANG, Grant Q-1673, (Baylor College of Medicine), “Disease Mutant Analysis Identifies a New Function of DAXX in
Telomerase Regulation and Telomere Maintenance”, Journal of Cell Science, 128, 331-341, (2015).
47184.
Mengfan Tang, Yujing Li, Xiya Zhang, Tingting Deng, Zhifen Zhou, Wenbin Ma and ZHOU SONGYANG, Grant Q-1673, (Baylor College of
Medicine), “Structural Maintenance of Chromosomes Flexible Hinge Domain Containing 1 (SMCHD1) Promotes Non-Homologous End Joining
and Inhibits Homologous Recombination Repair upon DNA Damage”, The Journal of Biological Chemistry, 289, 34024-34032, (2014).
47185.
Nathanael M. Kidwell, Vanesa Vaquero-Vara, Thomas K. Ormond, Grant T. Buckingham, Di Zhang, Deepali N. Mehta-Hurt, Laura McCaslin,
Mark R. Nimlos, John W. Dailey, Brian C. Dian, JOHN F. STANTON, Grant F-1283, (The University of Texas at Austin), G. Barney Ellison and
Timothy S. Zwier, “Chirped-Pulse Fourier Transform Microwave Spectroscopy Coupled with a Flash Pyrolysis Microreactor:
Structural
Determination of the Reactive Intermediate Cyclopentadienone”, The Journal of Physical Chemistry Letters, 5, 2201-2207, (2014).
47186.
Oscar Martinez, Jr., Kyle N. Crabtree, Carl A. Gottlieb, JOHN F. STANTON, Grant F-1283, (The University of Texas at Austin) and Michael C.
McCarthy, “An Accurate Molecular Structure of Phenyl, the Simplest Aryl Radical”, Angewandte Chemie International Edition, 54, 1808-1811,
(2015).
47187.
David L. Osborn, Kristen M. Vogelhuber, Scott W. Wren, Elisa M. Miller, Yu-Ju Lu, Amanda S. Case, Leonid Sheps, Robert J. McMahon, JOHN
F. STANTON, Grant F-1283, (The University of Texas at Austin), Lawrence B. Harding, Branko Ruscic and W. Carl Lineberger, “Electronic
States of a Quasilinear Molecule Propargylene (HCCCH) from Negative Ion Photoelectron Spectroscopy”, Journal of the American Chemical
Society, 136, 10361-10372, (2014).
47188.
Devin A. Matthews and JOHN F. STANTON, Grant F-1283, (The University of Texas at Austin), “Non-Orthogonal Spin-Adaptation of Coupled
Cluster Methods: A New Implementation of Methods Including Quadruple Excitations”, The Journal of Chemical Physics, 142, 064108(1-16),
(2015).
47189.
Stephen H. Southworth, Ralf Wehlitz, Antonio Picón, C. Stefan Lehmann, Lan Cheng and JOHN F. STANTON, Grant F-1283, (The University
of Texas at Austin), “Inner-Shell Photoionization and Core-Hole Decay of Xe and XeF2”, The Journal of Chemical Physics, 142, 224302(1-11),
(2015).
47190.
Bernadette M. Broderick, Laura McCaslin, Christopher P. Moradi, JOHN F. STANTON, Grant F-1283, (The University of Texas at Austin) and
Gary E. Douberly, “Reactive Intermediates in 4He Nanodroplets: Infrared Laser Stark Spectroscopy of Dihydroxycarbene”, The Journal of
Chemical Physics, 142, 144309(1-7), (2015).
47191.
Lan Cheng, Jürgen Gauss and JOHN F. STANTON, Grant F-1283, (The University of Texas at Austin), “Relativistic Coupled-Cluster
Calculations on XeF6: Delicate Interplay between Electron-Correlation and Basis-Set Effects”, The Journal of Chemical Physics, 142, 224309(1-7),
(2015).
47192.
Michael C. Thompson, Joshua H. Baraban, Devin A. Matthews, JOHN F. STANTON, Grant F-1283, (The University of Texas at Austin) and J.
Mathias Weber, “Heavy Atom Vibrational Modes and Low-Energy Vibrational Autodetachment in Nitromethane Anions”, The Journal of
Chemical Physics, 142, 234304(1-6), (2015).
190
47193.
Neil J. Reilly, P. Bryan Changala, Joshua H. Baraban, Damian L. Kokkin, JOHN F. STANTON, Grant F-1283, (The University of Texas at
Austin) and Michael C. McCarthy, “Communication: The Ground Electronic State of Si2C: Rovibrational Level Structure, Quantum Monodromy
and Astrophysical Implications”, The Journal of Chemical Physics, 142, 231101(1-6), (2015).
47194.
Atsushi Magai, Jason B. Miller, Jai Du, Petra Kos, MIHAELA C. STEFAN, Grant AT-1740, (The University of Texas at Dallas) and Daniel J.
Siegwart, “Biocompatible Organic Charge Transfer Complex Nanoparticles Based on a Semi-Crystalline Cellulose Template”, Chemical
Communications, 51, 11868-11871, (2015).
47195.
Peishen Huang, Jia Du, Samodha S. Gunathilake, Elizabeth A. Rainbolt, John W. Murphy, Kevin T. Black, Diego Barrera, Julia W.P. Hsu, Bruce E.
Gnade, MIHAELA C. STEFAN, Grant AT-1740, (The University of Texas at Dallas) and Michael C. Biewer, “Benzodifuran and
Benzodithiophene Donor−Acceptor Polymers for Bulk Heterojunction Solar Cells”, Journal of Materials Chemistry A, 3, 6980-6989, (2015).
47196.
Peishen Huang, Jia Du, Michael C. Biewer and MIHAELA C. STEFAN, Grant AT-1740, (The University of Texas at Dallas), “Developments of
Furan and Benzodifuran Semiconductors for Organic Photovoltaics”, Journal of Materials Chemistry A, 3, 6244-6257, (2015).
47197.
Ruvini S. Kularatne, Prakash Sista, Harsha D. Magurudeniya, Jing Hao, Hien Q. Nguyen, Michael C. Biewer and MIHAELA C. STEFAN, Grant
AT-1740, (The University of Texas at Dallas), “Donor
−Acceptor Semiconducting Polymers Based on Pyromellitic Diimide”, Journal of Polymer
Science, Part A: Polymer Chemistry, 53, 1617-1622, (2015).
47198.
Elizabeth A. Rainbolt, Jason B. Miller, Katherine E. Washington, Suchithra A. Senevirathne, Michael C. Biewer, Daniel J. Siegwart and
MIHAELA C. STEFAN, Grant AT-1740, (The University of Texas at Dallas), “Fine-Tuning Thermoresponsive Functional Poly(ɛ-caprolactone)s
to Enhance Micelle Stability and Drug Loading”, Journal of Materials Chemistry B, 3, 1779-1787, (2015).
47199.
Suchithra A. Senevirathne, Suthida Boonsith, David Oupicky, Michael C. Biewer and MIHAELA C. STEFAN, Grant AT-1740, (The University
of Texas at Dallas), “Synthesis and Characterization of Valproic Acid Ester Pro-Drug Micelles via an Amphiphilic Polycaprolactone Block
Copolymer Design”, Polymer Chemistry, 6, 2386-2389, (2015).
47200.
Samodha S. Gunathilake, Peishen Huang, Mahesh P. Bhatt, Elizabeth A. Rainbolt, MIHAELA C. STEFAN, Grant AT-1740, (The University of
Texas at Dallas) and Michael C. Biewer, “Nitrogen Containing Graphene-Like Structures from Pyrolysis of Pyrimidine Polymers for
Polymer/Graphene Hybrid Field Effect Transistors”, RSC Advances, 4, 41997-42001, (2014).
47201.
Mahesh P. Bhatt, Jia Du, Elzabeth A. Rainbolt, Taniya M.S.K. Pathiranage, Peishen Huang, James F. Reuther, Bruce M. Novak, Michael C. Biewer
and MIHAELA C. STEFAN, Grant AT-1740, (The University of Texas at Dallas), “A Semiconducting Liquid Crystalline Block Copolymer
Containing Regioregular Poly-(3-Hexylthiophene) and Nematic Poly(n-Hexyl Isocyanate) and its Application in Bulk Heterojunction Solar Cells”,
Journal of Materials Chemistry A, 2, 16148-16156, (2014).
47202.
J. Tyler Mefford, William G. Hardin, Sheng Dai, Keith P. Johnston and KEITH J. STEVENSON, Grant F-1529, (The University of Texas at
Austin), “Anion Charge Storage Through Oxygen Intercalation in LaMnO3 Perovskite Pseudocapacitor Electrodes”, Nature Materials, 13, 726-732,
(2014).
47203.
Jacob M. Goran, Carlos A. Favela and KEITH J. STEVENSON, Grant F-1529, (The University of Texas at Austin), “Investigating the
Electrocatalytic Oxidation of Dihydronicotinamide Adenine Dinucleotide at Nitrogen-Doped Carbon Nanotube Electrodes:
Implications to
Electrochemically Measuring Dehydrogenase Enzyme Kinetics”, ACS Catalysis, 4, 2969-2976, (2014).
47204.
Anthony G. Dylla and KEITH J. STEVENSON, Grant F-1529, (The University of Texas at Austin), “Electrochemical and Raman Spectroscopy
Identification of Morphological and Phase Transformations in Nanostructured TiO2(B)”, Journal of Materials Chemistry A, 2, 20331-20337, (2014).
47205.
Matthew R. Charlton, Kristin J. Suhr, Bradley J. Holliday and KEITH J. STEVENSON, Grant F-1529, (The University of Texas at Austin),
“Electrochemical Modification of Indium Tin Oxide Using Di(4-Nitrophenyl) Iodonium Tetrafluoroborate”, Langmuir, 31, 695-702, (2015).
47206.
J. M. Goran, C. A. Favela, I. M. Rust and KEITH J. STEVENSON, Grant F-1529, (The University of Texas at Austin), “Enhanced
Electrochemical Oxidation of NADH at Carbon Nanotube Electrodes Using Methylene Green: Is Polymerization Necessary?”, Journal of The
Electrochemical Society, 161, H3042-H3048, (2014).
47207.
Jonathon Duay, Jacob M. Goran and KEITH J. STEVENSON, Grant F-1529, (The University of Texas at Austin), “Facile Fabrication of Carbon
Ultramicro- to Nanoelectrode Arrays with Tunable Voltammetric Response”, Analytical Chemistry, 86, 11528-11532, (2014).
47208.
Nellymar Membreño, Kyusung Park, John B. Goodenough and KEITH J. STEVENSON, Grant F-1529, (The University of Texas at Austin),
“Electrode/Electrolyte Interface of Composite α-Li3V2(PO4)3 Cathodes in a Nonaqueous Electrolyte for Lithium Ion Batteries and the Role of the
Carbon Additive”, Chemistry of Materials, 27, 3332-3340, (2015).
191
47209.
Jacob M. Goran, Ethan N.H. Phan, Carlos A. Favela and KEITH J. STEVENSON, Grant F-1529, (The University of Texas at Austin), “H2O2
Detection at Carbon Nanotubes and Nitrogen-Doped Carbon Nanotubes: Oxidation, Reduction or Disproportionation?”, Analytical Chemistry, 87,
5989-5996, (2015).
47210.
Ian M. Rust, Jacob M. Goran and KEITH J. STEVENSON, Grant F-1529, (The University of Texas at Austin), “Amperometric Detection of
Aqueous Silver Ions by Inhibition of Glucose Oxidase Immobilized on Nitrogen-Doped Carbon Nanotube Electrodes”, Analytical Chemistry, 87,
7250-7257, (2015).
47211.
Yen-Hung Ho, Chih-Wei Chiu, WU-PEI SU, Grant E-1070, (University of Houston) and Ming-Fa Lin, “Magneto-Optical Spectra of Transition
Metal Dichalcogenides: A Comparative Study”, Applied Physics Letters, 105, 222411(1-3), (2014).
47212.
Hongxing He and WU-PEI SU, Grant E-1070, (University of Houston), “Direct Phasing of Protein Crystals with High Solvent Content”, Acta
Crystallographica Section A, 71, 92-98, (2015).
47213.
Yen-Hung Ho, WU-PEI SU, Grant E-1070, (University of Houston) and Ming-Fa Lin, “Hofstadter Spectra for D-Orbital Electrons: A Case Study
on MoS2”, RSC Advances, 5, 20858-20864, (2015).
47214.
Shih-Chia Tso, Wen-Jun Gui, Cheng-Yang Wu, Jacinta L. Chuang, Xiangbing Qi, Kristen J. Skvorak, Kenneth Dorko, Amy L. Wallace, Lorraine
K. Morlock, Brendan H. Lee, Susan M. Hutson, Stephen C. Strom, Noelle S. Williams, UTTAM K. TAMBAR, Grant I-1748, (The University of
Texas Southwestern Medical Center), R. Max Wynn and David T. Chuang, “Benzothiophene Carboxylate Derivatives as Novel Allosteric
Inhibitors of Branched-Chain α-Ketoacid Dehydrogenase Kinase”, The Journal of Biological Chemistry, 289, 20583-20593, (2014).
47215.
Hongli Bao, Liela Bayeh and UTTAM K. TAMBAR, Grant I-1748, (The University of Texas Southwestern Medical Center), “Regioselective and
Diastereoselective Aminoarylation of 1,3-Dienes”, Chemical Science, 5, 4863-4867, (2014).
47216.
Yang Yu and UTTAM K. TAMBAR, Grant I-1748, (The University of Texas Southwestern Medical Center), “Palladium-Catalyzed CrossCoupling of α-Bromocarbonyls and Allylic Alcohols for the Synthesis of α-Aryl Dicarbonyl Compounds”, Chemical Science, 6, 2777-2781, (2015).
47217.
Yusong R. Guo, Corey F. Hryc, Joanita Jakana, Hongbing Jiang, David Wang, Wah Chiu, Weiwei Zhong and YIZHI JANE TAO, Grant C-1565,
(Rice University), “Crystal Structure of a Nematode-Infecting Virus”, Proceedings of the National Academy of Sciences, 111, 12781-12786,
(2014).
47218.
Kelly A. Fransted, Nicholas E. Jackson, Ruifa Zong, Michael W. Mara, Jier Huang, Michael R. Harpham, Megan L. Shelby, RANDOLPH P.
THUMMEL, Grant E-0621, (University of Houston) and Lin X. Chen, “Ultrafast Structural Dynamics of Cu(I)-Bicinchoninic Acid and Their
Implications for Solar Energy Applications”, The Journal of Physical Chemistry A, 118, 10497-10506, (2014).
47219.
Barbara Golec, Michał Kijak, Volha Vetokhina, Alexandr Gorski, RANDOLPH P. THUMMEL, Grant E-0621, (University of Houston), Jerzy
Herbich and Jacek Waluk, “Solvent-Induced Changes in Photophysics and Photostability of Indole-Naphthyridines”, The Journal of Physical
Chemistry B, 119, 7283-7293, (2015).
47220.
Wei Li, D. N. Sheng, CHIN-SEN TING, Grant E-1146, (University of Houston) and Yan Chen, “Fractional Quantum Spin Hall Effect in FlatBand Checkerboard Lattice Model”, Physical Review B, 90, 081102(1-5), (2014).
47221.
Lihua Pan, Jian Li, Yuan-Yen Tai, Matthias J. Graf, Jian-Xin Zhu and CHIN-SEN TING, Grant E-1146, (University of Houston), “Evolution of
Quasiparticle States With and Without a Zn Impurity in Doped 122 Iron Pnictides”, Physical Review B, 90, 134501(1-12), (2014).
47222.
Yuan-Yen Tai, C.-C Joseph Wang, Matthias J. Graf, Jian-Xin Zhu and CHIN-SEN TING, Grant E-1146, (University of Houston), “Emergent
Topological Mirror Insulator in t2g-Orbital Systems”, Physical Review B, 91, 041111(1-5), (2015).
47223.
Yao-Hua Chen, Hsiang-Hsuan Hung, Guoxiong Su, Gregory A. Fiete and CHIN-SEN TING, Grant E-1146, (University of Houston), “Cellular
Dynamical Mean-Field Theory Study of an Interacting Topological Honeycomb Lattice Model at Finite Temperature”, Physical Review B, 91,
045122(1-8), (2015).
47224.
Wei Li, Xuguang Xu, Xin-Yuan We, Gang Mu, CHIN-SEN TING, Grant E-1146, (University of Houston) and Yan Chen, “Electronic and
Magnetic Structures of the Ferroelectric Compound PbBaFe2O5”, Physical Review B, 91, 075117(1-5), (2015).
47225.
Yuan Yuan Zhao, Yuan-Yen Tai and CHIN-SEN TING, Grant E-1146, (University of Houston), “Phase Diagram of the Isovalent PhosphorousSubstituted 122-Type Iron Pnictides”, Physical Review B, 91, 205110(1-8), (2015).
47226.
FRANK K. TITTEL, Grant C-0586, (Rice University), Rafał Lewicki, Mohammad Jahjah, Briana Foxworth, Yufei Ma, Lei Dong, Robert
Griffin, Karol Krzempek, Przemyslaw Stefanski and Jan Tarka, “Mid-Infrared Laser Based Gas Sensor Technologies for Environmental
Monitoring, Medical Diagnostics, Industrial and Security Applications”, NATO Science for Peace and Security Series B: Physics and Biophysics,
21, 153-165, (2014).
192
47227.
Wei Ren, Wenzhe Jiang and FRANK K. TITTEL, Grant C-0586, (Rice University), “Single-QCL-Based Absorption Sensor for Simultaneous
Trace-Gas Detection of CH4 and N2O”, Applied Physics B, 117, 245-251, (2014).
47228.
Przemysław St

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