DUKE UNIVERSITY - ACS Directory of Graduate Research
DUKE UNIVERSITY - ACS Directory of Graduate Research
DUKE UNIVERSITY - ACS Directory of Graduate Research
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<strong>DUKE</strong> 1<br />
<strong>DUKE</strong> <strong>UNIVERSITY</strong><br />
124 Science Drive, 3236 French Science Center, Box<br />
Web: www.fds.duke.edu/db/aas/Chemistry/faculty/<br />
steven.baldwin<br />
Email: steven.baldwin@duke.edu<br />
CHARBONNEAU, PATRICK (b.1978) Assistant<br />
Pr<strong>of</strong>essor. B.Sc, 2001, McGill University; Ph.D, 2006,<br />
Harvard University. Postdoctoral <strong>Research</strong> Scientist,<br />
90346<br />
Durham, NC 27708-0346<br />
TEL: (919) 660-1500<br />
FAX: (919) 660-1605<br />
Web: www.chem.duke.edu<br />
Email: chem@chem.duke.edu<br />
Department <strong>of</strong> Chemistry<br />
Warren S. Warren, Chairman.<br />
Richard MacPhail, Associate Chairman.<br />
Degrees Offered: B.S, Ph.D.<br />
Fields <strong>of</strong> Specialization: Analytical, Inorganic, Organic,<br />
Bioorganic, Bioinorganic, Biophysical, Biomolecular<br />
Imaging, Physical, Polymer and Theoretical<br />
Chemistry.<br />
Interdisciplinary Program: Biochemical Engineering<br />
(School <strong>of</strong> Engineering), Pharmacology Training<br />
Program (School <strong>of</strong> Medicine), Toxicology Training<br />
Program (School <strong>of</strong> Medicine) Joint Program in Biological<br />
Chemistry (School <strong>of</strong> Medicine), Molecular<br />
Biophysics Training Program (School <strong>of</strong> Medicine).<br />
AKHREMITCHEV, BORIS B. (b.1967) Assistant<br />
Pr<strong>of</strong>essor. M.Sc, 1990, Moscow Institute <strong>of</strong> Physics and<br />
Technology; Ph.D, 2000, University <strong>of</strong> Pittsburgh. <strong>Research</strong><br />
Associate, 2000-2002, University <strong>of</strong> Pittsburgh.<br />
Physical Chemistry. Application <strong>of</strong> scanning probe techniques<br />
to study chemically heterogeneous surfaces. TEL:<br />
(919) 660-1648 FAX: (919) 660-1605<br />
Web: www.fds.duke.edu/db/aas/Chemistry/faculty/<br />
boris.a<br />
Email: boris.a@duke.edu<br />
Chad Ray, Jason R. Brown and Boris B. Akhremitchev,<br />
Correction <strong>of</strong> Systematic Errors in Single-Molecule Force<br />
Spectroscopy with Polymeric Tethers by Atomic Force Microscopy,<br />
J. Phys. Chem. B, 111, 1963-1974 (2007).<br />
Chao Gu, Chad Ray, Senli Guo and Boris B. Akhremitchev,<br />
Single-Molecule Force Spectroscopy Measurements <strong>of</strong><br />
Interactions between C60 Fullerene Molecules, J. Phys.<br />
Chem. C, 111, 12898-12905 (2007).<br />
Chad Ray, Jason R. Brown and Boris B. Akhremitchev,<br />
Rupture Force Analysis and the Associated Systematic Errors<br />
in Force Spectroscopy by AFM, Langmuir, 23, 6076-6083<br />
(2007).<br />
Senli Guo, Chad Ray, Andrea Kirkpatrick, Nimit Lad and<br />
Boris B. Akhremitchev, Effects <strong>of</strong> multiple-bond ruptures on<br />
kinetic parameters extracted from force spectroscopy mea-<br />
surements: revisiting biotin-streptavidin interactions, Biophys.<br />
J, 95, 3964-3976 (2008).<br />
Chad Ray, Jason R. Brown, Andrea Kirkpatrick and Boris<br />
B. Akhremitchev, Pairwise Interactions between Linear Alkanes<br />
in Water Measured by AFM Force Spectroscopy, J.<br />
Am. Chem. Soc, 130, 10008-10018 (2008).<br />
Chad Ray, Chao Gu, Jason R. Brown, Andrea Kirkpatrick<br />
and Boris B. Akhremitchev, Anisotropy <strong>of</strong> Pairwise Interactions<br />
between Hexadecanes in Water Measured by AFM<br />
Force Spectroscopy, J. Phys. Chem. C, 112, 18164-18172<br />
(2008).<br />
Chao Gu, Andrea Kirkpatrick, Chad Ray, Senli Guo and<br />
Boris B. Akhremitchev, Effects <strong>of</strong> Multiple-Bond Ruptures<br />
in Force Spectroscopy Measurements <strong>of</strong> Interactions between<br />
Fullerene C60 Molecules in Water, J. Phys. Chem. C, 112,<br />
5085-5092 (2008).<br />
Laurel E. Averett, Carri B. Geer, Ryan R. Fuierer, Boris B.<br />
Akhremitchev, Oleg V. Gorkun and Mark H. Schoenfisch,<br />
Complexity <strong>of</strong> “A-a” Knob-Hole Fibrin Interaction Revealed<br />
by Atomic Force Spectroscopy, Langmuir, 24, 4979-4988<br />
(2008).<br />
Senli Guo and Boris B. Akhremitchev, Investigation <strong>of</strong><br />
Mechanical Properties <strong>of</strong> Insulin Crystals by Atomic Force<br />
Microscopy, Langmuir, 24, 880-887 (2008).<br />
Senli Guo, Lian Hong, Boris B. Akhremitchev and John D.<br />
Simon, Surface elastic properties <strong>of</strong> human retinal pigment<br />
epithelium melanosomes, Photochem. Photobiol, 84, 671-<br />
678 (2008).<br />
C. J. Ray, Hydrophobic interactions at a single molecule<br />
level: Force spectroscopy study <strong>of</strong> interactions between al-<br />
kanes and between fragments <strong>of</strong> synuclein. (D)<br />
Chao Gu, Solid surface modification for force spectroscopy<br />
measurements <strong>of</strong> interactions at single-molecule level. (D)<br />
Senli Guo, Force spectroscopy measurements <strong>of</strong> non-covalent<br />
interactions on the supramolecular and single molecule<br />
levels. (D)<br />
BALDWIN, STEVEN WORTH (b.1942) Pr<strong>of</strong>essor.<br />
A.B, 1964, Dartmouth College; Ph.D, 1969, California<br />
Institute <strong>of</strong> Technology. NIH Postdoctoral Fellowship,<br />
1970, Columbia University. Organic Chemistry. Synthetic<br />
methods; natural products synthesis; bio-organic processes;<br />
design and evaluation <strong>of</strong> PET imaging agents for<br />
cancer. TEL: (919) 660-1563 FAX: (919) 660-1605<br />
No publication information submitted for this edition.<br />
M. G. P<strong>of</strong>erl, Synthesis <strong>of</strong> unusual optically active gammahydroxy-alpha-amino<br />
acids via 1,3-dipolar cycloadditions <strong>of</strong><br />
nitrones and alkenes. (M)<br />
M. J. Adler, Rottlerin, I hate you: A love story (and tales <strong>of</strong><br />
microwave adventures). (D)<br />
BERATAN, DAVID NATHAN (b.1958) Pr<strong>of</strong>essor.<br />
B.S, 1980, Duke University; Ph.D, 1986, California Institute<br />
<strong>of</strong> Technology. NRC Resident <strong>Research</strong> Associate,<br />
1985-1987, Jet Propulsion Laboratory. Biochemistry;<br />
Theoretical Chemistry. Molecular mechanisms that<br />
enable the function <strong>of</strong> complex biological machines and<br />
molecular materials. Recent advances from his theoreti-<br />
cal chemistry research group have elucidated electron<br />
tunneling and hopping pathways in proteins and DNA,<br />
have helped to define the mechanism <strong>of</strong> energy transduction<br />
in nitrogenase, and have established reliable methods<br />
to compute the specific rotation angles <strong>of</strong> chiral natural<br />
products. TEL: (919) 660-1526 FAX: (919) 660-<br />
1605<br />
Web: www.chem.duke.edu<br />
Email: david.beratan@duke.edu<br />
P. Mukhopadhyay, G. Zuber and D. N. Beratan, Characterizing<br />
aqueous solution conformations <strong>of</strong> a peptide backbone<br />
using raman optical activity computations, Biophysical Journal,<br />
95, 5574-5586 (2008).<br />
G. Zuber, P. Wipf and D. N. Beratan, Exploring the optical<br />
activity tensor by anisotropic Rayleigh optical activity scattering,<br />
Chem. Phys. Chem, 9, 265-271 (2008).<br />
E. Hatcher, A. Balaeff, S. Keinan, R. Venkatramani and D.<br />
N. Beratan, PNA versus DNA: Effects <strong>of</strong> structural fluctuations<br />
on electronic structure and hole-transport mechanisms,<br />
J. Am. Chem. Soc, 130, 11752-11761 (2008).<br />
W. He, E. Hatcher, A. Balaeff, D. N. Beratan, R. R. Gil,<br />
M. Madrid and C. Achim, Solution structure <strong>of</strong> a peptide nucleic<br />
acid duplex from NMR data: Features and limitations,<br />
J. Am. Chem. Soc, 130, 13264-13273 (2008).<br />
D. Q. Xiao, W. T. Yang and D. N. Beratan, Inverse molec-<br />
ular design in a tight-binding framework, J. Chem. Phys,<br />
129, 044106 (2008).<br />
X. Q. Hu, D. N. Beratan and W. T. Yang, A gradient-directed<br />
Monte Carlo approach to molecular design, Journal <strong>of</strong><br />
Chemical Physics, 129, 064102 (2008).<br />
D. Balamurugan, W. T. Yang and D. N. Beratan, Exploring<br />
chemical space with discrete, gradient, and hybrid optimization<br />
methods, Journal <strong>of</strong> Chemical Physics, 129, 174105<br />
(2008).<br />
S. Keinan. M. J. Therien, D. N. Beratan and W. T. Yang,<br />
Molecular design <strong>of</strong> porphyrin-based nonlinear optical materials,<br />
Journal <strong>of</strong> Physical Chemistry A, 112, 12203-12207<br />
(2008).<br />
J. M. Parks, R. K. Kondru, H. Hu, D. N. Beratan and W. T.<br />
Yang, Hepatitis C virus NS5B polymerase: QM/MM calculations<br />
show the important role <strong>of</strong> the internal energy in ligand<br />
binding, Journal <strong>of</strong> Physical Chemistry B, 112, 3168-3176<br />
(2008).<br />
D. Q. Xiao, F. A. Bulat, W. T. Yang and D. N. Beratan, A<br />
donor-nanotube paradigm for nonlinear optical materials,<br />
Nano Letters, 8, 2814-2818 (2008).<br />
S. Keinan, W. D. Paquette, J. J. Skoko, D. N. Beratan, W.<br />
T. Yang, S. Shinde, P. A. Johnston, J. S. Lazo and P. Wipf,<br />
Computational design, synthesis and biological evaluation <strong>of</strong><br />
para-quinone-based inhibitors for redox regulation <strong>of</strong> the<br />
dual-specificity phosphatase Cdc25B, Organic and Biomolecular<br />
Chemistry, 6, 3256-3263 (2008).<br />
I. A. Balabin, D. N. Beratan and S. S. Skourtis, Persistence<br />
<strong>of</strong> structure over fluctuations in biological electron-transfer<br />
reactions, Physical Review Letters, 101, 158102 (2008).<br />
S. S. Skourtis, D. N. Beratan, R. Naaman and D. H. Wal-<br />
deck, Chiral control <strong>of</strong> electron transmission through molecules,<br />
Physical Review Letters, 101, 238103 (2008).<br />
D. N. Beratan and I. A. Balabin, Heme-copper oxidases<br />
use tunneling pathways, Proc. Nat. Acad. Sci. USA, 105,<br />
403-404 (2008).<br />
D. Xiao, Molecular design for nonlinear optical materials<br />
and molecular interferometers using quantum chemical computations.<br />
(D)<br />
P. Mukhopadhyay, Theoretical simulations <strong>of</strong> optical rotation<br />
and raman optical activity <strong>of</strong> molecules in solution. (D)<br />
BONK, JAMES FREDERICK (b.1931) Pr<strong>of</strong>essor.<br />
B.S, 1953, Carroll College; Ph.D, 1958, Ohio State University.<br />
Chemistry Education. Interest is in chemical<br />
education with an emphasis on mentoring graduate stu-<br />
dents who are interested in teaching chemistry at the college<br />
level. TEL: (919) 660-1528 FAX: (919) 660-1581<br />
Web: www.chem.duke.edu<br />
Email: james.bonk@duke.edu<br />
Louise K. Charkoudian, Jared J. Heymann, Marc J. Adler,<br />
Kathryn L. Haas, Kassy A. Mies and James F. Bonk, Forensics<br />
as a gateway: Promoting undergraduate interest in science,<br />
and graduate student pr<strong>of</strong>essional development through<br />
a first-year seminar course, J. Chem. Educ, 85, 807 (2008).<br />
2006-2008, FOM Institute for Atomic and Molecular<br />
Physics (Amolf), Amsterdam, The Netherlands. Computational<br />
Chemistry; Theoretical Chemistry. Interested in<br />
the in- and out-<strong>of</strong>-equilibrium dynamical properties <strong>of</strong><br />
self-assembly. Important phenomena, such as colloidal<br />
microphase formation, protein aggregation, as well as<br />
glass and gel formation, are examined using approaches<br />
that combine simulation and theory. TEL: (919) 613-<br />
6261 FAX: (919) 660-1605<br />
Web: www.chem.duke.edu/labs/charbonneau/<br />
Email: patrick.charbonneau@duke.edu<br />
Bianca M. Mladek, Patrick Charbonneau and Daan Frenk-<br />
el, Phase coexistence <strong>of</strong> cluster crystals: beyond the Gibbs<br />
phase rule, Los Alamos Natl. Lab., Prepr. Arch., Condens.<br />
Matter, 1-4 (2007).<br />
Bianca M. Mladek, Patrick Charbonneau and Daan Frenk-<br />
el, Phase coexistence <strong>of</strong> cluster crystals: beyond the Gibbs<br />
phase rule, Phys. Rev. Lett, 99, 235702/1-235702/4 (2007).<br />
P. Charbonneau and D. R. Reichman, Systematic charac-<br />
terization <strong>of</strong> thermodynamic and dynamical phase behavior<br />
in systems with short-ranged attraction, Physical Review E,<br />
75, 011507 (2007).<br />
P. Charbonneau and D. R. Reichman, Phase behavior and<br />
far-from-equilibrium gelation in charged attractive colloids,<br />
Physical Review E, 75, 050401 (2007).<br />
Patrick Charbonneau, Chinmay Das and Daan Frenkel, Dy-<br />
namical heterogeneity in a glass forming ideal gas, arXiv.org,<br />
e-Print Arch., Condens. Matter, 1-11 (2008).<br />
J. A. van Meel, D. Frenkel and P. Charbonneau, Crystallization<br />
without geometrical frustration: A study <strong>of</strong> 4d hard<br />
spheres, cond-mat, 0809.1775 (2008).<br />
B. M. Mladek and P. Charbonneau et al, Multiple-occupancy<br />
crystals formed by purely repulsive, s<strong>of</strong>t particles,<br />
Journal <strong>of</strong> Physics: Condensed Matter, 20, 494245 (2008).<br />
Patrick Charbonneau, Chinmay Das and Daan Frenkel, Dy-<br />
namical heterogeneity in a glass-forming ideal gas, Phys.<br />
Rev. E: Stat., Nonlinear, S<strong>of</strong>t Matter Phys, 78, 011505/1-<br />
011505/11 (2008).<br />
COLTART, DON M. (b.1969) Assistant Pr<strong>of</strong>essor.<br />
B.Sc, 1993, University <strong>of</strong> Manitoba; M.Sc, 1995, University<br />
<strong>of</strong> Manitoba; Ph.D, 2000, University <strong>of</strong> Alberta.<br />
Alberta Heritage Foundation for Medical <strong>Research</strong> Post-<br />
doctoral Fellow, 2000-2003, Memorial Sloan-Kettering<br />
Cancer Center—Sloan-Kettering Institute for Cancer <strong>Research</strong>.<br />
Bioorganic Chemistry; Synthesis. Combining the<br />
areas <strong>of</strong> chemistry and biology for the purpose <strong>of</strong> ad-<br />
vancement in both fields. Broadly speaking, this is done<br />
both by applying biological principles to the development<br />
<strong>of</strong> new synthetic methodology and other chemically-based<br />
processes, as well as bringing the principles and<br />
tools <strong>of</strong> organic chemistry to bear on important problems<br />
in biology, including the synthesis <strong>of</strong> biologically-active<br />
natural products. TEL: (919) 660-1522 FAX: (919) 660-<br />
1605<br />
Web: www.fds.duke.edu/db/aas/Chemistry/faculty/don.<br />
coltart<br />
Email: don.coltart@duke.edu<br />
Daniel Lim, Fang Fang, Guoqiang Zhou and Don M. Coltart,<br />
Direct Carbon-Carbon Bond Formation via S<strong>of</strong>t Enolization:<br />
A Facile and Efficient Synthesis <strong>of</strong> 1,3-Diketones, Org.<br />
Lett, 9, 4139-4142 (2007).<br />
Guoqiang Zhou, Julianne M. Yost, Scott J. Sauer and Don<br />
M. Coltart, A Facile and Efficient Anti-Selective Four-Com-<br />
ponent Direct Aldol Addition via Chemoselective Thioester<br />
Enolate Formation, Org. Lett, 9, 4663-4665 (2007).<br />
Guoqiang Zhou, Julianne M. Yost and Don M. Coltart, A<br />
direct aldol addition <strong>of</strong> simple thioesters employing s<strong>of</strong>t en-<br />
olization, Synthesis, 478-482 (2007).<br />
Daniel Lim and Don M. Coltart, Simple and efficient<br />
asymmetric -alkylation and ,-bisalkylation <strong>of</strong> acyclic ke-<br />
tones by using chiral N-amino cyclic carbamate hydrazones,<br />
Angew. Chem., Int. Ed, 47, 5207-5210 (2008).<br />
Guoqiang Zhou, Daniel Lim and Don M. Coltart, Direct<br />
Carbon-Carbon Bond Formation via Chemoselective S<strong>of</strong>t<br />
Enolization <strong>of</strong> Thioesters: A Remarkably Simple and Versatile<br />
Crossed-Claisen Reaction Applied to the Synthesis <strong>of</strong><br />
LY294002, Org. Lett, 10, 3809-3812 (2008).<br />
Emily Tarsis, Anna Gromova, Daniel Lim, Guoqiang Zhou<br />
and Don M. Coltart, Overcoming the Limitations <strong>of</strong> the Morita-Baylis-Hillman<br />
Reaction: A Rapid and General Synthesis<br />
<strong>of</strong> -Alkenyl-’-hydroxy Thioesters, Org. Lett, 10, 4819-<br />
4822 (2008).<br />
G. Zhou, J. M. Yost, S. Sauer and D. M. Coltart, A facile<br />
and efficient anti-selective four-component direct aldol addition<br />
via chemoselective thioester enolate formation, Synfacts,<br />
56 (2008).<br />
Daniel Lim, Guoqiang Zhou, Alexandra E. Livanos, Fang<br />
Fang and Don M. Coltart, MgBr2.OEt2-promoted coupling <strong>of</strong><br />
ketones and activated acyl donors via s<strong>of</strong>t enolization: a practical<br />
synthesis <strong>of</strong> 1,3-diketones, Synthesis, 2148-2152 (2008).<br />
J. M. Yost, M. R. Garnsey, M. C. Kohler and D. M. Col-<br />
tart, Direct carbon–carbon bond formation via s<strong>of</strong>t enoliza-<br />
tion <strong>of</strong> thioesters: An operationally simple Mannich addition<br />
reaction, Synthesis, 56-58 (2008).
2 <strong>DUKE</strong><br />
charide platform ferrichrome analogue, Inorg. Chem, 46, mixtures using amide hydrogen exchange and maldi mass<br />
F. Fang, Novel methods for alpha-functionalization <strong>of</strong> ke- 8362 (2007).<br />
spectrometry. (D)<br />
tones and thioesters. (M)<br />
C. Bonaventura, R. Henkens, A. I. Alayash and A. L.<br />
D. Lim, Direct synthesis <strong>of</strong> 1,3-dicarbonyl compounds via<br />
s<strong>of</strong>t enolization and the asymmetric -alkylation <strong>of</strong> acyclic<br />
ketones. (D)<br />
CRAIG, STEPHEN LAWRENCE (b.1969) Associate<br />
Pr<strong>of</strong>essor. B.S, 1991, Duke University; M.Phil,<br />
1992, Cambridge University; Ph.D, 1997, Stanford University.<br />
NIH Postdoctoral Fellow, 1999-2000, The<br />
Scripps <strong>Research</strong> Institute. Materials Chemistry; Organic<br />
Chemistry. Self-assembly; intermolecular interactions;<br />
noncovalent polymers; materials science. TEL: (919)<br />
660-1538 FAX: (919) 660-1605<br />
Web: www.chem.duke.edu/~slc/labgroup/website/home.<br />
html<br />
Email: stephen.craig@duke.edu<br />
F. R. Kersey, D. M. Loveless and S. L. Craig, A hybrid<br />
polymer gel with controlled rates <strong>of</strong> cross-link rupture and<br />
self-repair, Interface, 4, 373-380 (2007).<br />
D. M. Loveless, S. L. Jeon and S. L. Craig, Chemorespon-<br />
sive viscosity switching <strong>of</strong> a metallo-supramolecular polymer<br />
network near the percolation threshold, J. Mater. Chem, 17,<br />
56-61 (2007).<br />
J. Xu and S. L. Craig, Influence <strong>of</strong> the extent <strong>of</strong> hybridization<br />
on the hydrodynamic radius <strong>of</strong> dna–functionalized gold<br />
colloids, Langmuir, 23, 1626-1634 (2007).<br />
D. M. Loveless, M. J. Serpe, S. L. Jeon and S. L. Craig,<br />
Macroscale and nanoscale investigation <strong>of</strong> metallo-supramo-<br />
lecular hybrid organogels, Polymer Preprints, 48, 558-559<br />
(2007).<br />
H. Juwarker, J. Lenhardt, D. Pham and S. L. Craig, 1,2,3triazole<br />
CH-chloride contacts guide anion binding and con-<br />
comitant folding in 1,4-diaryl triazole oligomers, Angew.<br />
Chem. Int. Ed, 47, 3740-3743 (2008).<br />
S. L. Craig, Cool as a cucumber, Angew. Chem. Int. Ed,<br />
47, 8776-8777 (2008).<br />
D. M. Loveless, F. R. Kersey and S. L. Craig, Supramolecular<br />
control <strong>of</strong> mechanical properties in single molecules,<br />
interfaces, and macroscopic materials, In Molecular Recognition<br />
and Polymers: Control <strong>of</strong> Polymer Structure and Self-<br />
Assembly, edited by V. Rotello and S. Thayumanavan, Wiley,<br />
416 (2008).<br />
M. J. Serpe, F. R. Kersey, J. R. Whitehead and S. L. Craig,<br />
A simple and practical spreadsheet-based method to extract<br />
single-molecule dissociation kinetics from variable loadingrate<br />
force spectroscopy data, J. Phys. Chem. C, 112, 19163-<br />
19167 (2008).<br />
M. J. Serpe, M. Rivera, F. R. Kersey, R. L. Clark and S. L.<br />
Craig, Time and distance dependence <strong>of</strong> intersurface self-as-<br />
sembly followed by single molecule force spectroscopy,<br />
Langmuir, 24, 4738-4742 (2008).<br />
D. M. Loveless, Self-repair in polymer composites: From<br />
mechanism to rational control. (D)<br />
F. R. Kersey, Single-molecule force spectroscopy <strong>of</strong> bimolecular<br />
reactions and supramolecular polymers. (D)<br />
H. Juwarker, Functional oligomers from 1,2,3-triazoles.<br />
(D)<br />
CRUMBLISS, ALVIN LEE (b.1942) Pr<strong>of</strong>essor. B.A,<br />
1964, Knox College; Ph.D, 1969, Northwestern University.<br />
<strong>Research</strong> Associate, 1969-1970, University <strong>of</strong><br />
Southern California; NATO Senior Scientist Fellow,<br />
1978, Universite Paris, France; Senior Visitor, 1985, Oxford<br />
University, UK; Pr<strong>of</strong>esseur d’Echange, 1985, 1989,<br />
Universite Paris, France; Pr<strong>of</strong>esseur Invite, 1995,<br />
ENSCP, Paris, France; Pr<strong>of</strong>esseur Elf-Academie des Sci-<br />
ences, 1995, Universite Strasbourg, France; Pr<strong>of</strong>esseur<br />
Associe, 1996, 1999, Universite J. Fourier, Grenoble,<br />
France; Pr<strong>of</strong>esseur Associe, 2005, Universite Paris-VII,<br />
France. Bioinorganic Chemistry. Models for environmental<br />
and biological metal ion transport and distribution;<br />
protein and siderophore mediated iron transport;<br />
second coordination shell effects and molecular recognition;<br />
redox chemistry <strong>of</strong> the hemoglobins; redox pro-<br />
cesses and electrochemistry; electrochemical biosensors.<br />
TEL: (919) 660-1540 FAX: (919) 660-1605<br />
Web: www.chem.duke.edu/~alc/labgroup/research.html<br />
Email: alvin.crumbliss@duke.edu<br />
P. Gebhardt, A. L. Crumbliss, Marvin J. Miller and Ute<br />
Möllmann, Synthesis and biological activity <strong>of</strong> saccharide<br />
based lipophilic siderophore mimetics as potential growth<br />
promoters for mycobacteria, BioMetals, 10.1007/s10534-<br />
007-9091-x (2007).<br />
M. M. Flaherty, K. R. Rish, A. Smith and A. L. Crumbliss,<br />
An investigation <strong>of</strong> hemopexin redox properties by spectroelectrochemistry:<br />
Biological relevance for heme uptake,<br />
BioMetals, 10.1007/s10534-007-9112-9 (2007).<br />
N. Remington, R. D. Stevens, R. S. Wells, A. Holm, S.<br />
Crumbliss, Allosteric effects on oxidative and nitrosative reactions<br />
<strong>of</strong> cell-free hemoglobins, IUBMB Life, 59, 498<br />
(2007).<br />
J. J. Heymann, K. D. Weaver, T. A. Mietzner and A. L.<br />
Crumbliss, Sulfate as a synergistic anion facilitating ironbinding<br />
by the bacterial transferrin FbpA: The origins and ef-<br />
fects <strong>of</strong> anion promiscuity, J. Amer. Chem. Soc, 129, 9704<br />
(2007).<br />
D. S. Anderson, P. Adhikari, K. D. Weaver, A. L. Crumbliss<br />
and T. A. Mietzner, The Haemophilus influenzae<br />
hFbpABC Fe3+ transporter: Analysis <strong>of</strong> the membrane permease<br />
and development <strong>of</strong> a mutational screen based on resistance<br />
to gallium, J. Bacteriology, 189, 5130 (2007).<br />
P. L. Roulhac, K. D. Weaver, P. Adhikari, D. S. Anderson,<br />
T. A. Mietzner, A. L. Crumbliss and M. C. Fitzgerald, Ex<br />
vivo analysis <strong>of</strong> synergistic anion binding to FbpA in gramnegative<br />
bacteria, Biochemistry, 47, 4298 (2008).<br />
K. D. Weaver, J. J. Heymann, A. Mehta, P. L. Roulhac, D.<br />
S. Anderson, A. J. Norwalk, P. Adhikari, T. A. Mietzner, M.<br />
C. Fitzgerald and A. L. Crumbliss, Ga3+ as a mechanistic<br />
probe in Fe3+ transport: Characterization <strong>of</strong> Ga3+ interaction<br />
with FbpA, J. Biol. Inorg. Chem, 13, 887 (2008).<br />
K. A. Mies, P. Gebhardt, U. Möllmann and A. L. Crumbliss,<br />
Synthesis, siderophore activity and iron(III) chelation<br />
chemistry <strong>of</strong> a novel mono-hydroxamate, bis-catecholate<br />
siderophore mimic: Na,-Ne-Bis[2,3-dihydroxybenzoyl]-L-lysyl-(-N-methyl-N-hydroxyamido)-L-glutamic<br />
acid, J.<br />
Inorg. Biochem, 102, 850 (2008).<br />
J. J. Heymann, Thermodynamic and kinetic analysis <strong>of</strong><br />
substrate binding in a bacterial transferrin. (D)<br />
K. D. Weaver, Thermodynamic and kinetic investigations<br />
<strong>of</strong> structure-function relationships in ferric binding protein,<br />
transferrin, and hemoglobin. (D)<br />
FITZGERALD, MICHAEL COLLINS (b.1966)<br />
Associate Pr<strong>of</strong>essor. B.S, 1989, Davidson College; Ph.D,<br />
1994, University <strong>of</strong> Wisconsin, Madison. NIH Fellowship,<br />
1995-1997, The Scripps <strong>Research</strong> Inst. Analytical<br />
Chemistry. Analytical and synthetic protein chemistry;<br />
development and application <strong>of</strong> chemical synthesis-and<br />
mass spectrometry-based methods for studying protein<br />
folding and function. TEL: (919) 660-1547 FAX: (919)<br />
660-1605<br />
Web: www.fds.duke.edu/db/aas/Chemistry/faculty/<br />
michael.c.fitzgerald<br />
Email: michael.c.fitzgerald@duke.edu<br />
L. Tang, E. D. Hopper, Y. Tong, J., D. Sadowsky, K. J. Peterson,<br />
S. H. Gellman and M. C. Fitzgerald, H/D exchangeand<br />
mass spectrometry-based strategy for the thermodynamic<br />
analysis <strong>of</strong> protein-ligand binding, Analytical Chemistry, 79,<br />
5869-5877 (2007).<br />
L. Tang, P. L. Roulhac and M. C. Fitzgerald, H/D ex-<br />
change and mass spectrometry-based method for biophysical<br />
analysis <strong>of</strong> multidomain proteins at the domain level, Analyt-<br />
ical Chemistry, 79, 8728-8739 (2007).<br />
B. A. Frankel, Y. Tong, M. L. Bentley, M. C. Fitzgerald<br />
and D. G. McCafferty, Mutational analysis <strong>of</strong> active site residues<br />
in the Staphylococcus aureus transpeptidase SrtA, Biochemistry,<br />
46, 7269-7278 (2007).<br />
J. C. Williams, P. L. Roulhac, A. G. Roy, R. B. Vallee, M.<br />
C. Fitzgerald and W. A. Hendrickson, Structural and thermodynamic<br />
characterization <strong>of</strong> a cytoplasmic dynein light<br />
chain-intermediate chain complex, Proceedings <strong>of</strong> the National<br />
Academy <strong>of</strong> Sciences, USA, 104, 10028- 10033 (2007).<br />
G. M. West, L. Tang and M. C. Fitzgerald, Thermodynamic<br />
analysis <strong>of</strong> protein stability and ligand binding using a<br />
chemical modification- and mass spectrometry-based strategy,<br />
Analytical Chemistry, 80, 4175-4185 (2008).<br />
P. L. Roulhac, K. D. Weaver, P. Adhikari, D. S. Anderson,<br />
P. D. DeArmond, T. A. Mietzner, A. L. Crumbliss and M. C.<br />
Fitzgerald, Ex vivo analysis <strong>of</strong> synergistic anion binding to<br />
FbpA in gram-negative bacteria, Biochemistry, 47, 4298-<br />
4305 (2008).<br />
E. D. Hopper, A. M. Pittman, M. C. Fitzgerald and C. L.<br />
Tucker, In vivo and in vitro examination <strong>of</strong> stability <strong>of</strong> primary<br />
hyperoxaluria-associated human alanine: glyoxylate<br />
aminotransferase, Journal <strong>of</strong> Biological Chemistry, 283,<br />
30493-30502 (2008).<br />
K. D. Weaver, J. J. Heymann, A. Mehta, P. L. Roulhac, D.<br />
S. Anderson, A. J. Nowalk, P. Adhikari, T. A. Mietzner, M.<br />
C. Fitzgerald and A. L. Crumbliss, Ga+3 as a mechanistic<br />
probe <strong>of</strong> Fe+3 transport: Characterization <strong>of</strong> Ga+3 interaction<br />
with FbpA, Journal <strong>of</strong> Biological Inorganic Chemistry,<br />
13, 887-898 (2008).<br />
E. D. Hopper, P. L. Roulhac, M. J. Campa, E. F. Patz and<br />
M. C. Fitzgerald, Throughput and efficiency <strong>of</strong> a mass spectrometry-based<br />
screening assay for protein-ligand binding<br />
detection, Journal <strong>of</strong> the American Society for Mass Spectrometry,<br />
19, 1303-1311 (2008).<br />
FRANZ, KATHERINE (b.1972) Assistant Pr<strong>of</strong>essor.<br />
B.A, 1995, Wellesley College; Ph.D, 2003, M.I.T. National<br />
Institutes <strong>of</strong> Health Postdoctoral Fellow, 2000-<br />
2003, Massachusetts Institute <strong>of</strong> Technology. Bioinorganic<br />
Chemistry. Elucidating the structural and function-<br />
al consequences <strong>of</strong> metal ion coordination in biological<br />
systems. We are particularly interested in understanding<br />
the coordination chemistry utilized by biology to manage<br />
essential yet toxic species like copper and iron. Targets<br />
<strong>of</strong> study aimed at deciphering the role <strong>of</strong> iron in Parkin-<br />
son’s Disease include developing medicinal chelating<br />
agents and investigating model complexes <strong>of</strong> the pigment<br />
neuromelanin and the protein alpha-synuclein.<br />
TEL: (919) 660-1541 FAX: (919) 660-1605<br />
Web: www.fds.duke.edu/db/aas/Chemistry/faculty/<br />
katherine.franz<br />
Email: katherine.franz@duke.edu<br />
L. L. Liu and K. J. Franz, Phosphorylation-dependent metal<br />
binding by -synuclein peptide fragments, Biol. Inorg.<br />
Chem, 12, 234-247 (2007).<br />
L. K. Charkoudian, D. M. Pham, A. Kwan, A. Vangel<strong>of</strong>f<br />
and K. J. Franz, Modifications <strong>of</strong> boronic ester pro-chelators<br />
triggered by hydrogen peroxide tune reactivity to inhibit met-<br />
al-promoted oxidative stress, Dalton Trans, 43, 5031–5042<br />
(2007).<br />
Y. T. Tesema, D. M. Pham and K. J. Franz, Counterions<br />
influence reactivity <strong>of</strong> metal ions with cysteinyldopa model<br />
compounds, Inorg. Chem, 47, 1087-1095 (2008).<br />
K. L. Ciesienski, K. L. Haas, M. G. Dickens, Y. T. Tesema,<br />
K. J. Franz, A photolabile ligand for light-activated re-<br />
lease <strong>of</strong> caged copper, J. Am. Chem. Soc, 130, 12246–12247<br />
(2008).<br />
K. J. Franz, Copper shares a piece <strong>of</strong> the pi, Nature Chem.<br />
Biol, 4, 85-86 (2008).<br />
L. K. Charkoudian, Exogenous and endogenous chelating<br />
agents for mitigating metal-promoted oxidative stress. (D)<br />
HONG, JIYONG (b.1970) Assistant Pr<strong>of</strong>essor. B.S,<br />
1993, Seoul National University; M.S, 1995, Seoul National<br />
University; Ph.D, 2001, The Scripps <strong>Research</strong> Institute.<br />
Postdoctoral <strong>Research</strong> Associate, 2001-2004, The<br />
Scripps <strong>Research</strong> Institute. Chemical Biology; Organic<br />
Chemistry. Development and exploration <strong>of</strong> stereoselective<br />
nitrogen-centered radical reactions and chemical genomic<br />
approach to cell motility. TEL: (919) 660-1545<br />
FAX: (919) 660-1605<br />
Web: fds.duke.edu/db/aas/Chemistry/faculty/jiyong.<br />
hong<br />
Email: jiyong.hong@duke.edu<br />
Jiyong Hong, Jongkook Lee, Kyung Hoon Min, John R.<br />
Walker, Eric C. Peters, Nathanael S. Gray, Charles Y. Cho<br />
and Peter Schultz, Identification and Characterization <strong>of</strong><br />
Small-Molecule Inducers <strong>of</strong> Epidermal Keratinocyte Differentiation,<br />
<strong>ACS</strong> Chem. Biol, 2, 171-175 (2007).<br />
Jongkook Lee, Xu Wu, Marina Pasca di Magliano, Eric C.<br />
Peters, Yan Wang, Jiyong Hong, Metthias Hebrok, Sheng<br />
Ding, Charles Y. Cho and Peter G. Schultz, A small-molecule<br />
antagonist <strong>of</strong> the Hedgehog signaling pathway, Chem-<br />
BioChem, 8, 1916-1919 (2007).<br />
Hyoungsu Kim, Ceshea M. Wooten, Yongho Park and Ji-<br />
yong Hong, Stereoselective Synthesis <strong>of</strong> Tetrahydr<strong>of</strong>uran<br />
Lignans via BF3·OEt2-Promoted Reductive Deoxygenation/<br />
Epimerization <strong>of</strong> Cyclic Hemiketal: Synthesis <strong>of</strong> (-)-Odoratisol<br />
C, (-)-Futokadsurin A, (-)-Veraguensin, (+)-Fragransin<br />
A2, (+)-Galbelgin, and (+)-Talaumidin, Org. Lett, 9, 3965-<br />
3968 (2007).<br />
Jiyong Hong, Sung Tae Kim, Susanne Tranguch, David F.<br />
Smith and Sudhansu K. Dey, Deficiency <strong>of</strong> co-chaperone immunophilin<br />
FKBP52 compromises sperm fertilizing capacity,<br />
Reproduction (Bristol, U. K.), 133, 395-403 (2007).<br />
Yongcheng Ying and Jiyong Hong, Synthesis <strong>of</strong> brasilibactin<br />
A and confirmation <strong>of</strong> absolute configuration <strong>of</strong> -hy-<br />
droxy acid fragment, Tetrahedron Lett, 48, 8104-8107<br />
(2007).<br />
D. Kim, H. Lee, K. W. Kim, J. Park, H. Kim, S. Kim, X.<br />
Hu, W. Yang and J. Hong, A general strategy for construction<br />
<strong>of</strong> both 2,6-cis- and 2,6-trans-disubstituted tetrahydropyrans:<br />
Substrate-controlled asymmetric total synthesis <strong>of</strong><br />
(+)-scanlonenyne, Angew. Chem., Int. Ed, 47, 4200-4203<br />
(2008).<br />
Yongcheng Ying, Kanchan Taori, Hyoungsu Kim, Jiyong<br />
Hong and Hendrik Luesch, Total Synthesis and Molecular<br />
Target <strong>of</strong> Largazole, a Histone Deacetylase Inhibitor, J. Am.<br />
Chem. Soc, 130, 8455-8459 (2008).<br />
Yongcheng Ying, Yanxia Liu, Seong Rim Byeon, Hyoung-<br />
su Kim, Hendrik Luesch and Jiyong Hong, Synthesis and Ac-<br />
Dhungana, C. H. Taboy, A. L. Crumbliss, R. Henkens and C.<br />
Bonaventura, Genetic diversity <strong>of</strong> coastal bottlenose dolphins<br />
revealed by structurally and functionally diverse hemoglo-<br />
T. George, Thermodynamic stability measurements <strong>of</strong> proteins<br />
in complex mixtures. (M)<br />
L. Tang, Novel mass spectrometry-based strategies for bio-<br />
tivity <strong>of</strong> Largazole Analogues with Linker and Macrocycle<br />
Modification, Org. Lett, 10, 4021-4024 (2008).<br />
bins, Gene, 398, 123 (2007). physical analysis <strong>of</strong> proteins and protein-ligand complexes. K. L. Bolduc, Efforts towards the total synthesis <strong>of</strong> the im-<br />
S. Dhungana, J. M. Harrington, P. Gebhardt, U. Möllmann (D)<br />
munosuppressive natural products subglutinol A and subgluand<br />
A. L. Crumbliss, Iron coordination properties <strong>of</strong> a sac- P. L. Roulhac, Protein-ligand binding analysis in complex tinol B. (M)
<strong>DUKE</strong> 3<br />
LIU, JIE (b.1968) Pr<strong>of</strong>essor. B.S, 1987, Shandong Uni- Brillouin gain spectroscopy; liquids, supercooled liquids, thesis Of Thymidine Boranophosphoramidates Conjugated<br />
versity; Ph.D, 1996, Harvard University. Postdoctoral and glasses; viscoelasticity and physical aging. TEL: With Amino Acids, Nucleosides, Nucleotides Nucleic Acids,<br />
Fellow, 1996-1999, Rice University. Nanochemistry; (919) 660-1536 FAX: (919) 660-1605<br />
26, 621-623 (2007).<br />
Physical Chemistry. Chemistry and material science <strong>of</strong> Web: www.fds.duke.edu/db/aas/Chemistry/faculty/<br />
Charlotta K. Wennefors, Mikhail I. Dobrikov, Zhihong Xu,<br />
nanoscale materials. Self-assembly <strong>of</strong> nanostructures; richard.macphail<br />
Ping Li and Barbara Ramsay Shaw, Stereospecificity, sub-<br />
preparation and chemical functionalization <strong>of</strong> single Email: richard.macphail@duke.edu<br />
strate, and inhibitory properties <strong>of</strong> nucleoside diphosphate<br />
analogs for creatine and pyruvate kinases, Bioorg. Chem, 36,<br />
walled carbon nanotubes; preparation <strong>of</strong> uniform metal- No publication information submitted for this edition. 169-177 (2008).<br />
lic nanoparticles as catalysts for nanotube preparation;<br />
Barbara Ramsay Shaw, Laura Moussa, Mariam Sharaf,<br />
SPM based preparation and characterization <strong>of</strong> functional<br />
nanostructures. TEL: (919) 660-1549 FAX: (919) 660-<br />
1605<br />
Web: www.chem.duke.edu/research/Liu/Liu.html<br />
Email: j.liu@duke.edu<br />
jliu@chem.duke.edu<br />
John V. Foreman, Henry O. Everitt, Jianqiu Yang and Jie<br />
Liu, Influence <strong>of</strong> temperature and photoexcitation density on<br />
the quantum efficiency <strong>of</strong> defect emission in ZnO powders,<br />
Applied Physics Letter, 91, 011902 (2007).<br />
Marcus Freitag, James C. Tsang, Ageeth Bol, Phaedon<br />
Avouris, Dongning Yuan and Jie Liu, Scanning photovoltage<br />
microscopy <strong>of</strong> potential modulations in carbon nanotubes,<br />
Applied Physics Letters, 91, Art. No. 031101 (2007).<br />
Cheng Qian, Hang Qi and Jie Liu, Effect <strong>of</strong> tungsten on the<br />
purification <strong>of</strong> few-walled carbon nanotubes synthesized by<br />
thermal chemical vapor deposition methods, Journal <strong>of</strong> Physical<br />
Chemistry C, 111, 131-133 (2007).<br />
Hang Qi, Dongning Yuan and Jie Liu, Two-stage growth<br />
<strong>of</strong> single-walled carbon nanotubes, Journal <strong>of</strong> Physical<br />
Chemistry C, 111, 6158-6160 (2007).<br />
Marcus Freitag, James C. Tsang, Ageeth Bol, Dongning<br />
Yuan, Jie Liu and Phaedon Avouris, Imaging <strong>of</strong> the Schottky<br />
barriers and charge depletion in carbon nanotube transistors,<br />
Nano Letters, 7, 2037-2042 (2007).<br />
Hang Qi, Cheng Qian and Jie Liu, Synthesis <strong>of</strong> doublewalled<br />
carbon nanotubes using iron disilicide as catalyst,<br />
Nano Letters, 7, 2417-2421 (2007).<br />
Michael Woodson and Jie Liu, Functional nanostructures<br />
from surface chemistry patterning, Physical Chemistry and<br />
Chemical Physics, 9, 207-225 (2007).<br />
A. Makarovski, A. Zhukov, J. Liu and G. Finkelstein, SU<br />
(2) and SU(4) Kondo effects in carbon nanotube quantum<br />
dots, Physical Review B, 75, Art. No. 241407 (2007).<br />
A. Makarovski, J. Liu and G. Finkelstein, Evolution <strong>of</strong><br />
transport regimes in carbon nanotube quantum dots, Physical<br />
Review Letters, 99, Art No. 066801 (2007).<br />
Dongning Yuan and Jie Liu, Purification <strong>of</strong> semiconduct-<br />
ing carbon nanotubes, Small, 3, 366-367 (2007).<br />
Benjamin W. Maynor, Isaac LaRue, Zhaokang Hu, Jason<br />
P. Rolland, Ashish Pandya, Qiang Fu, Jie Liu, Richard J.<br />
Spontak, Sergei S. Sheiko, Richard J. Samulski, Edward T.<br />
Samulski and Joseph M. DeSimone, Supramolecular nanomimetics:<br />
Replication <strong>of</strong> micelles, viruses, and other naturally<br />
occurring nanoscale objects, Small, 3, 845-849 (2007).<br />
Y. Y. Feng, H. B. Zhang, Y. Hou, T. P. McNicholas, D. N.<br />
Yuan, S. W. Yang, L. Ding, W. Feng and J. Liu, Room tem-<br />
perature purification <strong>of</strong> few-walled carbon nanotubes with<br />
high yield, <strong>ACS</strong> Nano 2, 8, 1634-1638 (2008).<br />
E. Joselevich, H. Dai, J. Liu, K. Hata and A. H. Windle,<br />
Carbon nanotube synthesis and organization, Carbon Nanotubes<br />
(Topics in Applied Physics), 11, 101-164 (2008).<br />
Jianye li, Hongying Peng, Jie Liu and Henry O. Everitt,<br />
Facile gram-scale growth <strong>of</strong> single-crystalline nanotetrapodassembled<br />
ZnO through a rapid process, European Journal <strong>of</strong><br />
Inorganic Chemistry, 20, 3172-3176 (2008).<br />
Jianye Li, Jie Liu, Lung-Shen Wang and Robert P. H.<br />
Chang, Physical and electrical properties <strong>of</strong> chemical vapor<br />
grown GaN nano- /micro-structures, Inorg. Chem, (2008).<br />
Lei Ding, Dongning Yuan and Jie Liu, Growth <strong>of</strong> highdensity<br />
parallel arrays <strong>of</strong> long single-walled carbon nanotubes<br />
on quartz substrates, J. Am. Chem. Soc, 130, 5428<br />
(2008).<br />
Jianye Li, Qi Zhang, Lei An, Luchang Qin and Jie Liu,<br />
Large-scale growth <strong>of</strong> millimeter-long single-crystalline ZnS<br />
nanobelts, Journal <strong>of</strong> Solid State Chemistry, (2008).<br />
Alexander Tselev, Michael Woodson, Cheng Qian and Jie<br />
Liu, Microwave impedance spectroscopy <strong>of</strong> dense carbon na-<br />
notube bundles, Nano Letters, 8, 152-156 (2008).<br />
D. N. Yuan, L. Ding, H. B. Chu, Y. Y. Feng, T. P. McNicholas<br />
and J. Liu, Horizontally aligned single-walled carbon<br />
nanotube on quartz from a large variety <strong>of</strong> metal catalysts,<br />
Nano Letters, 8, 2576-2579 (2008).<br />
C. Qian, Synthesis, purification and application <strong>of</strong> fewwalled<br />
carbon nanotubes and inorganic nanowires. (D)<br />
D. Yuan, Property control <strong>of</strong> single walled carbon nanotubes<br />
and their devices. (D)<br />
H. Qi, Synthesis and mechanistic study <strong>of</strong> carbon nanotubes<br />
by chemical vapor deposition methods. (D)<br />
M. Woodson, Tip-based creation and functionalization <strong>of</strong><br />
nanoscale surface patterns. (D)<br />
MCCAFFERTY, DEWEY GRANVILLE (b.1967)<br />
Pr<strong>of</strong>essor. B.S, 1990, North Carolina State University;<br />
Ph.D, 1995, University <strong>of</strong> North Carolina, Chapel Hill.<br />
Judith Graham Pool Postdoctoral <strong>Research</strong> Fellow,<br />
1995-1997, Harvard Medical School. Biochemistry;<br />
Chemical Biology. Chemical biology, mechanistic enzymology<br />
and molecular medicine. Understanding the<br />
chemical and kinetic mechanisms, substrate specificity<br />
and therapeutic importance <strong>of</strong> enzymes that posttransla-<br />
tionally modify chromatin (histone deacetylases, histone<br />
demethylases, and chromatin assembly and remodeling<br />
complexes). Building on a mechanistic foundation: de-<br />
sign, chemical synthesis and evaluation <strong>of</strong> small molecules<br />
to modulate the activity <strong>of</strong> chromatin modifying<br />
enzymes in living cells. TEL: (919) 660-1516 FAX:<br />
(919) 660-1605<br />
Web: fds.duke.edu/db/aas/Chemistry/faculty/dewey<br />
Email: dewey@duke.edu<br />
D. M. Schmidt and D. G. McCafferty, Trans-2-Phenylcy-<br />
clopropylamine is a mechanism-based inactivator <strong>of</strong> the histone<br />
demethylase LSD1, Biochemistry, 46, 4408-4416<br />
(2007).<br />
B. A. Frankel, Y. Tong, M. L. Bentley, M. C. Fitzgerald<br />
and D. G. McCafferty, Mutational analysis <strong>of</strong> active site residues<br />
in the Staphylococcus aureus transpeptidase SrtA, Biochemistry,<br />
46, 7269-7278 (2007).<br />
M. L. Bentley, H. Gaweska, J. M. Kielec and D. G.<br />
McCafferty, Engineering the substrate specificity <strong>of</strong> Staphylococcus<br />
aureus Sortase A. The beta6/beta7 loop from SrtB<br />
confers NPQTN recognition to SrtA, J. Biol. Chem, 282,<br />
6571-6581 (2007).<br />
D. M. Gooden, D. M. Schmidt, J. A. Pollock, A. M. Kabadi<br />
and D. G. McCafferty, Facile synthesis <strong>of</strong> substituted<br />
trans-2-arylcyclopropylamine inhibitors <strong>of</strong> the human histone<br />
demethylase LSD1 and monoamine oxidases A and B, Bioorg.<br />
Med. Chem. Lett, 18, 3047-3051 (2008).<br />
M. L. Bentley, E. C. Lamb and D. G. McCafferty, Mutagenesis<br />
studies <strong>of</strong> substrate recognition and catalysis in the<br />
sortase A transpeptidase from staphylococcus aureus, J. Biol.<br />
Chem, 283, 14762-14771 (2008).<br />
M. Bentley, Molecular recognition and catalysis in sortase<br />
A from Staphylococcus aureus. (D)<br />
MCLENDON, GEORGE Pr<strong>of</strong>essor and Dean <strong>of</strong> Arts<br />
and Sciences. Biochemistry. TEL: (919) 684-4510 FAX:<br />
(919) 660-1605<br />
Web: fds.duke.edu/db/aas/Chemistry/faculty/george.<br />
mclendon<br />
Email: george.mclendon@duke.edu<br />
K. E. Splan, J. E. Allen and G. L. McLendon, Biochemical<br />
basis for enhanced binding <strong>of</strong> peptide dimers to X-linked inhibitor<br />
<strong>of</strong> apoptosis protein, Biochemistry, 46, 11938-11944<br />
(2007).<br />
A. D. Wist, L. Gu, S. J. Riedl, Y. Shi and G. L. McLendon,<br />
Structure-activity based study <strong>of</strong> the Smac-binding pocket<br />
within the BIR3 domain <strong>of</strong> XIAP, Bioorg. Med. Chem, 15,<br />
2935-2943 (2007).<br />
R. Chakrabarti, H. Rabitz, S. L. Springs and G. L. McLen-<br />
don, Mutagenic evidence for the optimal control <strong>of</strong> evolutionary<br />
dynamics, Phys. Rev. Lett, 100, 258103 (2008).<br />
SHAW, BARBARA RAMSAY (b.1943) Pr<strong>of</strong>essor.<br />
A.B, 1966, Bryn Mawr College; M.S, 1968, University<br />
<strong>of</strong> Washington; Ph.D, 1973, University <strong>of</strong> Washington.<br />
Postdoctoral Fellowship, 1973-1975, Oregon State University.<br />
Biochemistry. Structure and function <strong>of</strong> DNA<br />
and RNA. Synthesis <strong>of</strong> modified nucleic acids; boronated<br />
nucleosides, nucleotides, and DNA. Boranophosp-<br />
hates as anticancer and antiviral agents, molecular<br />
probes, and antisense agents. Conformation and molecular<br />
structure <strong>of</strong> proteins, nucleic acids, and chromatin us-<br />
ing NMR; ultracentrifugation; spectroscopy. Structure,<br />
alkylation and mutagenesis <strong>of</strong> DNA. TEL: (919) 660-<br />
1551 FAX: (919) 660-1618<br />
Web: www.chem.duke.edu/~brs/<br />
Email: brshaw@chem.duke.edu<br />
Ping Li, Zinaida A. Sergueeva, Mikhail Dobrikov and Barbara<br />
Ramsay Shaw, Nucleoside and Oligonucleoside Boranophosphates:<br />
Chemistry and Properties, Chem. Rev. (Washing-<br />
Marcus Cheek and Mikhail Dobrikov, Boranophosphate siR-<br />
NA-aptamer chimeras for tumor-specific downregulation <strong>of</strong><br />
cancer receptors and modulators, Nucleic Acids Symp. Ser,<br />
655-656 (2008).<br />
X. Li, Effect <strong>of</strong> incorporation <strong>of</strong> deoxynucleotide boranotriphosphate<br />
on rnase H cleavage by viral reverse transcrip-<br />
tases. (M)<br />
C. Wennefors, -PBorano ddNTP analogs: Substrate/in-<br />
hibitory properties for kinases and polymerases and inhibition<br />
<strong>of</strong> wild type and drug resistant HIV replication. (D)<br />
H. Liu, Boranophosphate nucleotides: Synthesis, chemical<br />
and substrate properties. (D)<br />
L. Du, From -p-borano dntps to boranophosphate DNA:<br />
Enzymatic synthesis, biophysical properties, and efforts to<br />
target 3’ polypurine tract <strong>of</strong> human immunodeficiency virus.<br />
(D)<br />
Y. Zhang, Syntheses and properties <strong>of</strong> nucleosides borano-<br />
phosphate. (D)<br />
SIMON, JOHN DOUGLAS (b.1957) George B. Geller<br />
Pr<strong>of</strong>essor <strong>of</strong> Chemistry, and Vice Provost for Academic<br />
Affairs. B.A, 1979, Williams College; M.A, 1981,<br />
Harvard University; Ph.D, 1983, Harvard University.<br />
Postdoctoral Fellow, 1983-1985, University <strong>of</strong> California,<br />
Los Angeles. Biophysics/Biophysical Chemistry;<br />
Physical Chemistry. Photoreactions and structure <strong>of</strong> melanins<br />
and ocular lip<strong>of</strong>uscin, ligand binding to proteins,<br />
ultrafast spectroscopy, atomic force microscopy <strong>of</strong> bio-<br />
logical systems. TEL: (919) 660-0330 FAX: (919) 660-<br />
1605<br />
Web: www.chem.duke.edu/~jds<br />
Email: jsimon@duke.edu<br />
Weslyn C. Ward, Ziqiang Guan, Fabio A. Zucca, Alberto<br />
Albertini, Reza Korestani, Luigi Zecca, Christian R. Raetz<br />
and John D. Simon, Quantification <strong>of</strong> dolichols and the identification<br />
<strong>of</strong> dolichoic acid in the substantia nigra <strong>of</strong> the human<br />
brain, Journal <strong>of</strong> Lipid <strong>Research</strong>, 48, 1457 – 1462<br />
(2007).<br />
Lian Hong and John D. Simon, Current understanding <strong>of</strong><br />
the binding sites, capacity, affinity, and biological significance<br />
<strong>of</strong> metals in melanin, Journal <strong>of</strong> Physical Chemistry B,<br />
111, 7938-7947 (2007).<br />
Jacob Garguilo, Lian Hong, Glenn S. Edwards, Robert J.<br />
Nemanich and John D. Simon, The surface oxidation potential<br />
<strong>of</strong> eumelanosomes measured by free electron laser photoelectron<br />
emission microscopy, Photochemistry and Photobiology,<br />
83, 692-697 (2007).<br />
William D. Bush and John D. Simon, Quantification <strong>of</strong><br />
Ca2+ binding to melanin supports the hypothesis that melanosomes<br />
serve a functional role in regulating calcium ho-<br />
meostasis, Pigment Cell <strong>Research</strong>, 20, 134-139 (2007).<br />
Weslyn C. Ward and John D. Simon, The differing embryonic<br />
origins <strong>of</strong> retinal and uveal – iris/ciliary body, choroid –<br />
melanosomes is mirrored by their phospholipid composition,<br />
Pigment Cell <strong>Research</strong>, 20, 61-69 (2007).<br />
D. Fu, T. Ye, T. E. Matthews, J. Grichnik, L. Hong, J. D.<br />
Simon and W. S. Warren, Probing skin pigmentation changes<br />
with transient absorption imaging <strong>of</strong> eumelanin and pheomelanin,<br />
J. Biomed. Opt, 13, 054036 (2008).<br />
D. Sulzer, E. Mosharov, Z. Talloczy, F. A. Zucca, J. D. Si-<br />
mon and L. Zecca, Neuronal pigmented autophagic vacuoles:<br />
Lip<strong>of</strong>uscin, neuromelanin, and ceroid as macroautophagic responses<br />
during aging and disease, J. Neurochem, 106, 24-36<br />
(2008).<br />
J. D. Simon, L. Hong and D. N. Peles, Insights into melanosomes<br />
and melanin from some interesting spatial and temporal<br />
properties, J. Phys. Chem. B, 112, 13201-13217 (2008).<br />
L. Q. Hatcher, L. Hong, W. D. Bush, T. Carducci and J. D.<br />
Simon, Quantification <strong>of</strong> the binding constant <strong>of</strong> copper(II)<br />
to the amyloid-beta peptide, J. Phys. Chem. B, 112, 8160-<br />
8164 (2008).<br />
T. Ye, A. Pawlak, T. Sarna and J. D. Simon, Different molecular<br />
constituents in pheomelanin are responsible for emission,<br />
transient absorption and oxygen photoconsumption,<br />
Photochem. Photobiol, 84, 437-443 (2008).<br />
J. D. Simon, Introduction to the symposium-in-print on<br />
melanins, Photochem. Photobiol, 84, 537-538 (2008).<br />
L. Q. Hatcher and J. D. Simon, Ultra-low temperature oxi-<br />
dation <strong>of</strong> 5,6-dihydroxyindole: A novel approach to study<br />
synthetic melanogenesis, Photochem. Photobiol, 84, 608-612<br />
(2008).<br />
MACPHAIL, RICHARD ALLYN (b.1953) Assoton,<br />
DC, U. S.), 107, 4746-4796 (2007).<br />
Barbara Ramsay Shaw, Versatility <strong>of</strong> borane nucleic acids<br />
D. N. Hu, J. D. Simon and T. Sarna, Role <strong>of</strong> ocular melanin<br />
in ophthalmic physiology and pathology, Photochem.<br />
ciate Pr<strong>of</strong>essor. B.A, 1977, Oberlin College; Ph.D, 1981,<br />
mimics for coding, decoding and modulating genetic infor- Photobiol, 84, 639-644 (2008).<br />
University <strong>of</strong> California, Berkeley. Postdoctoral Fellow- mation, Nucleic Acids Symp. Ser, 117 (2007). S. Guo, L. Hong, B. B. Akhremitchev and J. D. Simon,<br />
ship, 1981-1984, University <strong>of</strong> California, Los Angeles. Hongyan Liu, Syed N. Hashmi and Barbara Ramsay Shaw, Surface elastic properties <strong>of</strong> human retinal pigment epitheli-<br />
Chemistry Education; Physical Chemistry. Vibrational Synthesis <strong>of</strong> 9-Fluorenemethyl Boranophospho- um melanosomes, Photochem. Photobiol, 84, 671-678<br />
spectroscopy and molecular dynamics in condensed nodiphosphate Via an H-Phosphonate Approach, Nucleo- (2008).<br />
phases; vibrational relaxation in non-rigid molecules; sides, Nucleotides Nucleic Acids, 26, 1455-1457 (2007). W. C. Ward, E. C. Lamb, D. Gooden, X. Chen, D. J. Busolvent-solute<br />
interactions; high resolution stimulated Shoeb I. Khan and Barbara Ramsay Shaw, Efficient Syn- rinsky and J. D. Simon, Quantification <strong>of</strong> naturally occurring
4 <strong>DUKE</strong><br />
pyrrole acids in melanosomes, Photochem. Photobiol, 84, Maxim P. Nikiforov, Ulrich Zerweck, Peter Milde, Chris- lar imaging and analysis using SERS-active nanoparticles,<br />
700-705 (2008). tian Loppacher, Tae-Hong Park, H. Tetsuo Uyeda, Michael J. Nanotechnol. Biol. Med, 28/1-28/15 (2007).<br />
J. D. Simon and M. Rózanowska, Perspectives on the Therien, Lukas Eng and Dawn Bonnell, The Effect <strong>of</strong> Molec- Fei Yan and Tuan Vo-Dinh, Methods and applications <strong>of</strong><br />
structure and function <strong>of</strong> melanin, Pigment Cell Melanoma<br />
Res, 21, 346-347 (2008).<br />
L. Zecca, C. Bellei, P. Costi, A. Albertini, E. Monzani, L.<br />
Casella, M. Gallorini, L. Bergamaschi, A. Moscatelli, N. J.<br />
Turro, M. Eisner, P. R. Crippa, S. Ito, K. Wakamatsu, W. D.<br />
Bush, W. C. Ward, J. D. Simon and F. A. Zucca, New melanic<br />
pigments in the human brain that accumulate in aging and<br />
block environmental toxic metals, Proc. Natl. Acad. Sci.<br />
USA, 105, 17567-17572 (2008).<br />
ular Orientation on the Potential <strong>of</strong> Porphyrin-Metal Contacts,<br />
Nano Lett, 8, 110-113 (2008).<br />
Youn K. Kang, Pravas Deria, Patrick J. Carroll and Michael<br />
J. Therien, Synthesis <strong>of</strong> Water-Soluble Poly(p-phenyleneethynylene)<br />
in Neat Water under Aerobic Conditions via<br />
Suzuki-Miyaura Polycondensation Using a Diborylethyne<br />
Synthon, Org. Lett, 10, 1341-1344 (2008).<br />
TOONE, ERIC JOHN (b.1960) Pr<strong>of</strong>essor <strong>of</strong> Chemismetallic<br />
nanoshells in biology and medicine, Nanotechnol.<br />
Biol. Med, 30/1-30/11, 1 plate (2007).<br />
Paul M. Kasili and Tuan Vo-Dinh, Monitoring apoptosis<br />
and anticancer drug activity in single cells using nanosensors,<br />
Nanotechnol. Biol. Med, 33/1-33/13 (2007).<br />
Atul M. Doke, Tuan Vo-Dinh and Ajit Sadana, A fractal<br />
analysis <strong>of</strong> binding and dissociation kinetics <strong>of</strong> glucose and<br />
related analytes on biosensor surfaces at the nanoscale level,<br />
Nanotechnol. Biol. Med, 35/1-35/16 (2007).<br />
D. Bush, Biophysical studies <strong>of</strong> melanins and amyloid-beta<br />
peptides. (D)<br />
W. Ward, Molecular analyses <strong>of</strong> melanins and neuromelanins.<br />
(D)<br />
THERIEN, MICHAEL J. (b.1960) Pr<strong>of</strong>essor. B.S,<br />
1982, St. Andrews University, Fife, Scotland; Ph.D,<br />
1987, University <strong>of</strong> California, San Diego. NIH Postdoc-<br />
toral <strong>Research</strong> Fellow, 1987-1990, California Institute <strong>of</strong><br />
Technology. Biophysics/Biophysical Chemistry; Physical<br />
Chemistry. Synthesis <strong>of</strong> compounds, supramolecular as-<br />
semblies, and electronic materials with unusual groundand<br />
excited-state characteristics; experimental and theoretical<br />
aspects <strong>of</strong> charge transfer reactions and ultrafast<br />
electron transfer processes; polarizable and hyperpolariztry,<br />
Pr<strong>of</strong>essor <strong>of</strong> Biochemistry. B.S, 1983, University <strong>of</strong><br />
Guelph; M.S, 1985, University <strong>of</strong> Toronto; Ph.D, 1988,<br />
University <strong>of</strong> Toronto. Postdoctoral Fellow, 1988-1990,<br />
Harvard University. Bioorganic Chemistry; Chemical<br />
Biology. <strong>Research</strong>ing relationships between structure and<br />
activity in the context <strong>of</strong> biology. Currently active programs<br />
exist in biocatalysis/applied enzymology, ligand<br />
binding and the activity <strong>of</strong> water, and the synthesis <strong>of</strong><br />
novel donors <strong>of</strong> nitric oxide. The study <strong>of</strong> these problems<br />
makes use <strong>of</strong> synthetic organic chemistry, traditional en-<br />
zymology, isothermal titration microcalorimetry, and the<br />
techniques <strong>of</strong> directed evolution. TEL: (919) 681-3484<br />
FAX: (919) 668-5483<br />
Web: fds.duke.edu/db/aas/Chemistry/faculty/eric.toone<br />
Email: toone@chem.duke.edu<br />
K. Matsuoka, Y. Goshu, Y. Takezawa, T. Mori, J. I. Saka-<br />
Molly K. Gregas, Fei Yan, Jonathan Scaffidi, Hsin-Neng<br />
Wang, Christopher Khoury, Yan Zhang and Tuan Vo-Dinh,<br />
Tracking SERS-active nanoprobe intracellular uptake for<br />
chemical and biological sensing, Proc. SPIE-Int. Soc. Opt.<br />
Eng, 6755, 67550H/1-67550H/11 (2007).<br />
Dimitra N. Stratis-Cullum, Guy D. Griffin, Joel Mobley<br />
and Tuan Vo-Dinh, Intensified biochip system using chemi-<br />
luminescence for the detection <strong>of</strong> Bacillus globigii spores,<br />
Anal. Bioanal. Chem, 391, 1655-1660 (2008).<br />
Fei Yan, Yan Zhang, Hsiang-kuo Yuan, Molly K. Gregas<br />
and Tuan Vo-Dinh, Ap<strong>of</strong>erritin protein cages: a novel drug<br />
nanocarrier for photodynamic therapy, Chem. Commun.<br />
(Cambridge, U. K.), 4579-4581 (2008).<br />
Tuan Vo-Dinh, Nanobiosensing using plasmonic nano-<br />
probes, IEEE J. Sel. Top. Quantum Electron, 14, 198-205<br />
(2008).<br />
Christopher G. Khoury and Tuan Vo-Dinh, Gold Nanostars<br />
able chromophores; molecular electronics; optical limit-<br />
moto, A. Yamada, T. Onaga, T. Koyama, K. Hatano, P. W. For Surface-Enhanced Raman Scattering: Synthesis, Charac-<br />
ing; electrooptic and photonic materials; conducting<br />
polymers; new platforms for in vivo optical imaging.<br />
TEL: (919) 660-1500 FAX: (919) 660-1605<br />
Web: fds.duke.edu/db/aas/Chemistry/faculty/michael.<br />
therien<br />
Email: michael.therien@duke.edu<br />
Natalie A. Christian, Michael C. Milone, Shraddha S. Ranka,<br />
Guizhi Li, Paul R. Frail, Kevin P. Davis, Frank S. Bates,<br />
Michael J. Therien, P. Peter Ghoroghchian, Carl H. June and<br />
Daniel A. Hammer, Tat-Functionalized Near-Infrared Emissive<br />
Polymersomes for Dendritic Cell Labeling, Bioconjugate<br />
Chem, 18, 31-40 (2007).<br />
P. Peter Ghoroghchian, Paul R. Frail, Guizhi Li, John A.<br />
Zupancich, Frank S. Bates, Daniel A. Hammer and Michael<br />
J. Therien, Controlling Bulk Optical Properties <strong>of</strong> Emissive<br />
Polymersomes through Intramembranous Polymer-Fluorophore<br />
Interactions, Chem. Mater, 19, 1309-1318 (2007).<br />
Paul R. Frail, Kimihiro Susumu, Michael Huynh, Jennie<br />
Fong, J. M. Kikkawa and Michael J. Therien, Modulation <strong>of</strong><br />
Dark Conductivity over a 1 × 10<br />
Snyder, E. J. Toone and D. Terunuma, Practical synthesis <strong>of</strong><br />
fully protected globotriaose and its glycopolymers, Carbohydrate<br />
Polymers, 69, 326-335 (2007).<br />
A. Shestopalov, R. L. Clark and E. J. Toone, Inkless Microcontact<br />
printing on self-assembled monolayers <strong>of</strong> Fmocprotected<br />
aminothiols, J. Am. Chem. Soc, 129, 13818-13819<br />
(2007).<br />
P. W. Snyder, M. S. Johannes, B. N. Vogen, R. L. Clark<br />
and E. J. Toone, Biocatalytic micro-contact printing, J. Org.<br />
Chem, 72, 7459 -7461 (2007).<br />
M. J. Walters and E. J. Toone, Pyruvate aldolases in chiral<br />
carbon-carbon bond formation, Nature: Methods, 2, 1825-<br />
1830 (2007).<br />
P. W. Snyder, G. Lee, P. E. Marszalek, L. Clark and E. J.<br />
Toone, Quantitative determination <strong>of</strong> analytes by force microscopy,<br />
Proc. Natl. Acad. Sci. USA, 104, 2579-2584<br />
(2007).<br />
M. Cheriyan, E. J. Toone and C. A. Fierke, Mutagenesis <strong>of</strong><br />
the phosphate binding pocket <strong>of</strong> KDPG aldolase enhances selectivity<br />
for hydrophobic substrates, Protein Science, 16,<br />
terization and Optimization, J. Phys. Chem. C, 112, 18849-<br />
18859 (2008).<br />
Quan Liu, Stephen Norton and Tuan Vo-Dinh, Modeling<br />
<strong>of</strong> amplitude and exit location variations <strong>of</strong> light propagation<br />
under ultrasonic modulation, Proc. SPIE, 6856, 68561Q/1-<br />
68561Q/12 (2008).<br />
Anuj Dhawan, Yan Zhang, Fei Yan, Michael Gerhold and<br />
Tuan Vo-Dinh, Nano-engineered surface-enhanced Raman<br />
scattering (SERS) substrates with patterned structures on the<br />
distal end <strong>of</strong> optical fibers, Proc. SPIE, 6869, 68690G/1-<br />
68690G/10 (2008).<br />
Stephen J. Norton, Anuj Dhawan, Michael D. Gerhold and<br />
Tuan Vo-Dinh, Theoretical modeling <strong>of</strong> plasmon resonances:<br />
effect <strong>of</strong> aspect ratio in spheroidal nanoshells, Proc. SPIE,<br />
6869, 68690Y/1-68690Y/12 (2008).<br />
Michael Gerhold, Anuj Dhawan and Tuan Vo-Dinh, Geometry-dependent<br />
plasmon resonances <strong>of</strong> metallic nanostructures<br />
for enhancement <strong>of</strong> localized electromagnetic fields<br />
around the nanostructures, Proc. SPIE, 6902, 690208/1-<br />
-12 to 1 × 10-5 S/cm Range<br />
Through Ancillary Group Modification in Amorphous Solids<br />
<strong>of</strong> Ethyne-Bridged (Porphinato)zinc(II) Oligomers, Chem.<br />
Mater, 19, 6062-6064 (2007).<br />
Gretchen M. Bender, Andreas Lehmann, Hongling Zou,<br />
Hong Cheng, H. Christopher Fry, Don Engel, Michael J.<br />
Therien, J. Kent Blasie, Heinrich Roder, Jeffrey G. Saven<br />
and William F. DeGrado, De Novo Design <strong>of</strong> a Single-Chain<br />
Diphenylporphyrin Metalloprotein, J. Am. Chem. Soc, 129,<br />
10732-10740 (2007).<br />
Timothy V. Duncan, Tomoya Ishizuka and Michael J.<br />
Therien, Molecular Engineering <strong>of</strong> Intensely Near-Infrared<br />
Absorbing Excited States in Highly Conjugated Oligo(porphinato)zinc-(Polypyridyl)metal(II)<br />
Supermolecules, J. Am.<br />
Chem. Soc, 129, 9691-9703 (2007).<br />
Youn K. Kang, Timothy V. Duncan and Michael J. Therien,<br />
Temperature-Dependent Mechanistic Transition for Photoinduced<br />
Electron Transfer Modulated by Excited-State<br />
Vibrational Relaxation Dynamics, J. Phys. Chem. B, 111,<br />
6829-6838 (2007).<br />
Tae-Hong Park and Michael J. Therien, Carbodithioate-<br />
Terminated Oligo(phenyleneethynylene)s: Synthesis and<br />
Surface Functionalization <strong>of</strong> Gold Nanoparticles, Org. Lett,<br />
9, 2779-2782 (2007).<br />
Ulas Sunar, P. Peter Ghoroghchian, Xavier Intes, Michael<br />
2368-2377 (2007).<br />
M. J. Walters, V. Srikannathasan, A. R. McEwan, J. H.<br />
Naismith, C. A. Fierke and E. J. Toone, Characterization and<br />
crystal structure <strong>of</strong> Escherichia KDPGal aldolase, Bioorg.<br />
Med. Chem, 16, 710-720 (2008).<br />
T. S. Lai, Y. Liu, T. Tucker, K. R. Daniel, D. C. Sane, E. J.<br />
Toone, J. R. Burke, W. J. Strittmatter and C. S. Greenberg,<br />
Identification <strong>of</strong> chemical inhibitors to human tissue transglutamase<br />
by screening existing drug libraries, Chemistry &<br />
Biology, 15, 969-978 (2008).<br />
A. Luteran, Towards the molecular basis <strong>of</strong> affinity in monovalent<br />
and multivalent protein carbohydrate systems. (D)<br />
C. Causey, Expanding the synthetic utility <strong>of</strong> KDPG aldolase.<br />
(D)<br />
J. A. Parise, Jr, Investigations <strong>of</strong> molecular interactions at<br />
the chemistry-biology interface: The design <strong>of</strong> interfacial<br />
biomaterials and the modulation <strong>of</strong> galectin-3 aggregation<br />
with multivalent saccharide ligands. (D)<br />
M. Walters, Expanding the synthetic utility <strong>of</strong> KDPG aldolase.<br />
(D)<br />
VO-DINH, TUAN Pr<strong>of</strong>essor <strong>of</strong> Biomedical Engineering.<br />
B.S, 1971, Swiss Federal Institute <strong>of</strong> Technology-<br />
690208/12 (2008).<br />
Tuan Vo-Dinh, Nanosensing at the single cell level, Spectrochim.<br />
Acta, Part B, 63B, 95-103 (2008).<br />
WARREN, WARREN S. James B. Duke Pr<strong>of</strong>essor<br />
and Chairman. A.B, 1977, Harvard University; Ph.D,<br />
1980, University <strong>of</strong> California, Berkeley. Postdoctoral<br />
Fellow, 1981-1982, California Institute <strong>of</strong> Technology.<br />
Physical Chemistry; Theoretical Chemistry. Design and<br />
application <strong>of</strong> what might best be called novel pulsed<br />
techniques, using controlled radiation fields to alter dynamics.<br />
Chemical physics, ultrafast laser spectroscopy or<br />
nuclear magnetic resonance. It generally involves an intimate<br />
mixture <strong>of</strong> theory and experiment: recent publica-<br />
tions are roughly an equal mix <strong>of</strong> pencil- and-paper theory,<br />
computer calculations with our workstations, and ex-<br />
periments. Collaborations also play an important role,<br />
particularly for medical applications. TEL: (919) 660-<br />
1604 FAX: (919) 660-1605<br />
Web: fds.duke.edu/db/aas/Chemistry/faculty/warren.<br />
warren<br />
Email: warren.warren@duke.edu<br />
Dan Fu, Tong Ye, Thomas E. Matthews, Gunay Yurtsever<br />
J. Therien, Daniel A. Hammer and Arjun G. Yodh, Pharmacokinetic<br />
assessment <strong>of</strong> a polymersome-based molecular beacon<br />
by in vivo fluorescence monitoring, Proc. SPIE-Int. Soc.<br />
Opt. Eng, 6434, 64342I/1-64342I/5 (2007).<br />
Timothy V. Duncan, Kai Song, Sheng-Ting Hung, Ivan<br />
Miloradovic, Animesh Nayak, Andre Persoons, Thierry Verbiest,<br />
Michael J. Therien and Koen Clays, Molecular symmetry<br />
and solution-phase structure interrogated by hyper-rayleigh<br />
depolarization measurements: elaborating highly hyperpolarizable<br />
D2-symmetric chromophores, Angew. Chem., Int.<br />
Ed, 47, 2978-2981 (2008).<br />
Karen A. McAllister, Hongling Zou, Frank V. Cochran,<br />
EPF; Ph.D, 1975, Swiss Federal Institute <strong>of</strong> Technology-<br />
ETH. Biomedical Engineering. Dr. Tuan Vo-Dinh’s re-<br />
search activities and interests involve biophotonics, laser-excited<br />
luminescence spectroscopy, room temperature<br />
phosphorimetry, synchronous luminescence spectroscopy,<br />
surface-enhanced Raman spectroscopy, field<br />
environmental instrumentation, fiberoptics sensors, nanosensors,<br />
biosensors and biochips for the protection <strong>of</strong><br />
the environment and the improvement <strong>of</strong> human health.<br />
TEL: (919) 660-5598 FAX: (919) 660-1605<br />
Web: www.vodinh.pratt.duke.edu/<br />
and Warren S. Warren, Two-color, two-photon, and excitedstate<br />
absorption microscopy, J. Biomed. Opt, 12, 054004/1-<br />
054004/8 (2007).<br />
Chunqiang Li, Wolfgang Wagner, Maria Ciocca and War-<br />
ren S. Warren, Multiphoton femtosecond phase-coherent<br />
two-dimensional electronic spectroscopy, J. Chem. Phys,<br />
126, 164307/1-164307/6 (2007).<br />
Rosa T. Branca, Gigi Galiana and Warren S. Warren, Sig-<br />
nal enhancement in CRAZED experiments, J. Magn. Reson,<br />
187, 38-43 (2007).<br />
Warren S. Warren, Martin C. Fischer and Tong Ye, Novel<br />
nonlinear contrast improves deep-tissue microscopy, Laser<br />
Gretchen M. Bender, Alessandro Senes, H. Christopher Fry, Email: tuan.vodinh@duke.edu<br />
Focus World, 43, 99-103 (2007).<br />
Vikas Nanda, Patricia A. Keenan, James D. Lear, Jeffery G. Tuan Vo-Dinh, Nanotechnology in biology and medicine: Jee-Hyun Cho, Sangdoo Ahn, Chulhyun Lee, Kwan Soo<br />
Saven, Michael J. Therien, J. Kent Blasie and William F. De- the new frontier, Nanotechnol. Biol. Med, 1/1-1/9 (2007). Hong, Kee-Choo Chung, Suk-Kyu Chang, Chaejoon Cheong<br />
Grado, Using -Helical Coiled-Coils to Design Nanostruc- Musundi B. Wabuyele and Tuan Vo-Dinh, Nanoimaging and Warren S. Warren, Magnetic resonance microscopic imtured<br />
Metalloporphyrin Arrays, J. Am. Chem. Soc, 130, <strong>of</strong> biomolecules using near-field scanning optical microsco- aging based on high-order intermolecular multiple-quantum<br />
11921-11927 (2008). py, Nanotechnol. Biol. Med, 12/1-12/13 (2007). coherences, Magn. Reson. Imaging, 25, 626-633 (2007).<br />
Timothy V. Duncan, P. Peter Ghoroghchian, Igor V. Rubt- Kui Chen and Tuan Vo-Dinh, Single-molecule detection Dan Fu, Tong Ye, Thomas E. Matthews, Gunay Yurtsever,<br />
sov, Daniel A. Hammer and Michael J. Therien, Ultrafast Ex- techniques for monitoring cellular activity at the nanoscale Lian Hong, John D. Simon and Warren S. Warren, Two-colcited-State<br />
Dynamics <strong>of</strong> Nanoscale Near-Infrared Emissive level, Nanotechnol. Biol. Med, 16/1-16/24 (2007). or excited-state absorption imaging <strong>of</strong> melanins, Proc. SPIE-<br />
Polymersomes, J. Am. Chem. Soc, 130, 9773-9784 (2008). Tuan Vo-Dinh, Optical nanobiosensors and nanoprobes, Int. Soc. Opt. Eng, 6424, 642402/1-642402/7 (2007).<br />
Hongling Zou, Michael J. Therien and J. Kent Blasie, Nanotechnol. Biol. Med, 17/1-17/10 (2007). D. Fu, T. Ye, T. E. Matthews, J. Grichnik, L. Hong, J. D.<br />
Structure and Dynamics <strong>of</strong> an Extended Conjugated NLO Pierre M. Viallet and Tuan Vo-Dinh, Fluorescence study Simon and W. S. Warren, Probing skin pigmentation changes<br />
Chromophore within an Amphiphilic 4-Helix Bundle Peptide <strong>of</strong> protein 3D subdomains at the nanoscale level, Nanotech- with transient absorption imaging <strong>of</strong> eumelanin and pheomeby<br />
Molecular Dynamics Simulation, J. Phys. Chem. B, 112, nol. Biol. Med, 25/1-25/24 (2007). lanin, JBiomedOpt, 13, 054036 (2008).<br />
1350-1357 (2008). Musundi B. Wabuyele, Fei Yan and Tuan Vo-Dinh, Cellu- D. Fu, T. E. Matthews, T. Ye, I. R. Piletic and W. S. War-
<strong>DUKE</strong> 5<br />
ren, Label-free in vivo optical imaging <strong>of</strong> microvasculature<br />
and oxygenation level, JBiomedOpt, 13, 040503 (2008).<br />
I. R. Piletic, M. C. Fischer, P. Saminen, G. Yurtsever and<br />
W. S. Warren, Rapid pulse shaping with homodyne detection<br />
for measuring nonlinear optical signals, Opt Lett, 33, 1482-<br />
1484 (2008).<br />
M. C. Fischer, H. C. Liu, I. R. Piletic, Y. Escobedo-Lozoya,<br />
R. Yasuda and W. S. Warren, Self-phase modulation signatures<br />
<strong>of</strong> neuronal activity, Opt Lett, 33, 219-221 (2008).<br />
M. C. Fischer, H. C. Liu, I. R. Piletic and W. S. Warren,<br />
and dynamics; biophysics and biochemistry; nanophy-<br />
sics. TEL: (919) 660-1562 FAX: (919) 660-1605<br />
Web: www.chem.duke.edu/~yang/<br />
Email: weitao.yang@duke.edu<br />
Wei Wang, Juan Qiao, Liduo Wang, Lian Duan, Deqiang<br />
Zhang, Weitao Yang and Yong Qiu, Synthesis, Structures,<br />
and Optical Properties <strong>of</strong> Cadmium Iodide/Phenethylamine<br />
Hybrid Materials with Controlled Structures and Emissions,<br />
Inorg. Chem. (Washington, DC, U. S.), 46, 10252-10260<br />
solution and enzymes: Sequential sampling and optimization<br />
on the potential <strong>of</strong> mean force surface, J. Chem. Phys, 128,<br />
034105/1-034105/18 (2008).<br />
Dequan Xiao, Weitao Yang and David N. Beratan, Inverse<br />
molecular design in a tight-binding framework, J. Chem.<br />
Phys, 129, 044106/1-044106/8 (2008).<br />
Kazuhiro Fujimoto and Weitao Yang, Density-fragment in-<br />
teraction approach for quantum-mechanical/molecular-mechanical<br />
calculations with application to the excited states <strong>of</strong><br />
a Mg2+ Simultaneous self-phase modulation and two-photon absorption<br />
measurement by a spectral homodyne Z-scan method,<br />
Opt. Express, 16, 4192-4205 (2008).<br />
Tong Ye, Dan Fu, Thomas E. Matthews, Lian Hong, John<br />
D. Simon and Warren S. Warren, Two-photon absorption and<br />
transient photothermal imaging <strong>of</strong> pigments in tissues, Proc.<br />
SPIE, 6842, 684206/1-684206/10 (2008).<br />
Dan Fu, Thomas E. Matthews, Tong Ye and Warren S.<br />
Warren, Label free high resolution in vivo optical imaging <strong>of</strong><br />
microvessels, Proc. SPIE, 6860, 68601Q/1-68601Q/8 (2008).<br />
G. Galiana, R. T. Branca, E. R. Jenista and W. S. Warren,<br />
Accurate temperature imaging based on intermolecular coherences<br />
in magnetic resonance, Science, 322, 421-424<br />
(2008).<br />
J. Song, Enhancing intermolecular zero quantum magnetic<br />
resonance signals by spin locking. (M)<br />
WIDENHOEFER, ROSS ANDREW (b.1967) Pr<strong>of</strong>essor.<br />
B.A, 1989, Gustavus Adolphus College; Ph.D,<br />
1994, University <strong>of</strong> Wisconsin-Madison. National Cancer<br />
Institutes Postdoctoral Trainee, 1995-1997, M.I.T.<br />
Organic Chemistry; Organometallic Chemistry. Interested<br />
in the development and mechanistic investigation <strong>of</strong><br />
new organotransition metal-catalyzed transformations for<br />
application to organic synthesis. We are currently involved<br />
in two areas <strong>of</strong> research. One area is the cycloisomerization<br />
and cyclization/hydrosilylation <strong>of</strong> 1,6-dienes<br />
and related substrates catalyzed by cationic late<br />
transition metal complexes. A second area is the palladium-catalyzed<br />
addition <strong>of</strong> stabilized carbon nucleophiles<br />
to unactivated olefins. TEL: (919) 660-1533 FAX: (919)<br />
660-1605<br />
Web: www.chem.duke.edu/research/widenhoefer/<br />
widenhoefer.html<br />
Email: rwidenho@chem.duke.edu<br />
Z. Zhang and R. A. Widenhoefer, Gold(I)-catalyzed intramolecular<br />
asymmetric hydroalkoxylation <strong>of</strong> allenes, Angew.<br />
Chem, 119, 287-289 (2007).<br />
C. Liu, C. F. Bender, X. Han and R. A. Widenhoefer, Platinum-catalyzed<br />
hydr<strong>of</strong>unctionalization <strong>of</strong> unactivated alkenes<br />
with carbon, nitrogen, and oxygen nucleophiles, Chem. Commun,<br />
3607-3618 (2007).<br />
Z. Zhang, C. F. Bender and R. A. Widenhoefer, Gold(I)catalyzed<br />
dynamic kinetic enantioselective intramolecular<br />
hydroamination <strong>of</strong> allenes, J. Am. Chem. Soc, 129, 14148-<br />
14149 (2007).<br />
C. Liu and R. A. Widenhoefer, Gold(I)-Catalyzed Intramolecular<br />
Enantioselective Hydroarylation <strong>of</strong> Allenes with Indoles,<br />
Org. Lett, 9, 1935-1938 (2007).<br />
Z. Zhang, C. F. Bender and R. A. Widenhoefer, Gold(I)catalyzed<br />
enantioselective hydroamination <strong>of</strong> n-allenyl carbamates,<br />
Org. Lett, 9, 2887-2889 (2007).<br />
X. Han and R. A Widenhoefer, Palladium-mediated cyclization<br />
<strong>of</strong> 6-methyl-1-phenyl-6-hepten-2-one to form 3-benzyltoluene:<br />
carbonyl activation by a neutral palladium(II)<br />
complex, Organometallics, 26, 4061-4065 (2007).<br />
C. F. Bender and R. A. Widenhoefer, Gold(I)-catalyzed intramolecular<br />
hydroamination <strong>of</strong> unactivated C=C bonds with<br />
alkyl ammonium salts, Chem. Commun, 2741-2743 (2008).<br />
R. A. Widenhoefer, Recent developments in enantioselective<br />
gold(I) catalysis, Chem. Eur. J, 14, 5382-5391 (2008).<br />
Z. Zhang and R. A. Widenhoefer, Regio- and stereoselective<br />
synthesis <strong>of</strong> alkyl allylic ethers via gold(I)-catalyzed intermolecular<br />
hydroalkoxylation <strong>of</strong> allenes with alcohols,<br />
Org. Lett, 10, 2079-2081 (2008).<br />
R. E. Kinder, Z. Zhang and R. A. Widenhoefer, Intermolecular<br />
hydroamination <strong>of</strong> allenes with n-unsubstituted carbamates<br />
catalyzed by a gold(I) n-heterocyclic carbene complex,<br />
Org. Lett, 10, 3157-3159 (2008).<br />
C. F. Bender, W. B. Hudson and R. A. Widenhoefer, Steri-<br />
cally hindered mono(phosphines) as supporting ligands for<br />
the platinum-catalyzed hydroamination <strong>of</strong> amino alkenes,<br />
Organometallics, 27, 2356-2358 (2008).<br />
(2007).<br />
Aron J. Cohen, Paula Mori-Sanchez and Weitao Yang, Assessment<br />
and formal properties <strong>of</strong> exchange-correlation functionals<br />
constructed from the adiabatic connection, J. Chem.<br />
Phys, 127, 034101/1-034101/14 (2007).<br />
Rui Liu, San-Huang Ke, Weitao Yang and Harold U. Bar-<br />
anger, Cobaltocene as a spin filter, J. Chem. Phys, 127,<br />
141104/1-141104/4 (2007).<br />
San-Huang Ke, Harold U. Baranger and Weitao Yang,<br />
Electron transport through single conjugated organic mole-<br />
cules: Basis set effects in ab initio calculations, J. Chem.<br />
Phys, 127, 144107/1-144107/6 (2007).<br />
Steven K. Burger and Weitao Yang, Sequential quadratic<br />
programming method for determining the minimum energy<br />
path, J. Chem. Phys, 127, 164107/1-164107/7 (2007).<br />
Felipe A. Bulat, Tim Heaton-Burgess, Aron J. Cohen and<br />
Weitao Yang, Optimized effective potentials from electron<br />
densities in finite basis sets, J. Chem. Phys, 127, 174101/1-<br />
174101/9 (2007).<br />
Aron J. Cohen, Paula Mori-Sanchez and Weitao Yang, Development<br />
<strong>of</strong> exchange-correlation functionals with minimal<br />
many-electron self-interaction error, J. Chem. Phys, 126,<br />
191109/1-191109/5 (2007).<br />
San-Huang Ke, Harold U. Baranger and Weitao Yang,<br />
Role <strong>of</strong> the exchange-correlation potential in ab initio electron<br />
transport calculations, J. Chem. Phys, 126, 201102/1-<br />
201102/4 (2007).<br />
Hao Hu, Zhenyu Lu and Weitao Yang, Fitting Molecular<br />
Electrostatic Potentials from Quantum Mechanical Calcula-<br />
tions, J. Chem. Theory Comput, 3, 1004-1013 (2007).<br />
Hao Hu, Zhenyu Lu and Weitao Yang, QM/MM Minimum<br />
Free-Energy Path: Methodology and Application to Triosephosphate<br />
Isomerase, J. Chem. Theory Comput, 3, 390-406<br />
(2007).<br />
Shahar Keinan, Xiangqian Hu, David N. Beratan and Weitao<br />
Yang, Designing Molecules with Optimal Properties Using<br />
the Linear Combination <strong>of</strong> Atomic Potentials Approach<br />
in an AM1 Semiempirical Framework, J. Phys. Chem. A,<br />
111, 176-181 (2007).<br />
Hao Hu, Zhenyu Lu, Marcus Elstner, Jan Hermans and<br />
Weitao Yang, Simulating Water with the Self-Consistent-<br />
Charge Density Functional Tight Binding Method: From Molecular<br />
Clusters to the Liquid State, J. Phys. Chem. A, 111,<br />
5685-5691 (2007).<br />
Takumi Hori, Hideaki Takahashi, Shin-ichi Furukawa, Masayoshi<br />
Nakano and Weitao Yang, Computational Study on<br />
the Relative Acidity <strong>of</strong> Acetic Acid by the QM/MM Method<br />
Combined with the Theory <strong>of</strong> Energy Representation, J.<br />
Phys. Chem. B, 111, 581-588 (2007).<br />
Paula Mori-Sanchez, Aron J. Cohen and Weitao Yang, Localization<br />
and delocalization errors in density functional<br />
theory and implications for band-gap prediction, Los Alamos<br />
Natl. Lab., Prepr. Arch., Condens. Matter, 1-4 (2007).<br />
Aron J. Cohen, Paula Mori-Sanchez and Weitao Yang,<br />
Fractional charge perspective on the band-gap in density-<br />
functional theory, Los Alamos Natl. Lab., Prepr. Arch., Condens.<br />
Matter, 1-5 (2007).<br />
San-Huang Ke, Harold U. Baranger and Weitao Yang,<br />
Electron transport through single conjugated organic mole-<br />
cules: basis set effects in ab initio calculations, Los Alamos<br />
Natl. Lab., Prepr. Arch., Condens. Matter, 1-6 (2007).<br />
Tim Heaton-Burgess, Paul Ayers and Weitao Yang, Spin-<br />
Potential Functional Formalism for Current-Carrying Noncollinear<br />
Magnetic Systems, Phys. Rev. Lett, 98, 036403/1-<br />
036403/4 (2007).<br />
San-Huang Ke, Harold U. Baranger and Weitao Yang,<br />
Contact Transparency <strong>of</strong> Nanotube-Molecule-Nanotube<br />
Junctions, Phys. Rev. Lett, 99, 146802/1-146802/4 (2007).<br />
Tim Heaton-Burgess, Felipe A. Bulat and Weitao Yang,<br />
Optimized Effective Potentials in Finite Basis Sets, Phys.<br />
Rev. Lett, 98, 256401/1-256401/4 (2007).<br />
Hao Hu and Weitao Yang, Free energies <strong>of</strong> chemical reactions<br />
in solution and in enzymes with ab initio quantum mechanics/molecular<br />
mechanics methods, Annu. Rev. Phys.<br />
Chem, 59, 573-601 (2008).<br />
Aron J. Cohen, Paula Mori-Sanchez and Weitao Yang,<br />
Fractional spins and static correlation error in density func-<br />
-sensitive dye, J. Chem. Phys, 129, 054102/1-054102/<br />
10 (2008).<br />
Tim Heaton-Burgess, Aron J. Cohen, Weitao Yang and Er-<br />
nest R. Davidson, Size extensivity <strong>of</strong> the direct optimized ef-<br />
fective potential method, J. Chem. Phys, 128, 114702/1-<br />
114702/8 (2008).<br />
Aron J. Cohen, Paula Mori-Sanchez and Weitao Yang,<br />
Fractional spins and static correlation error in density functional<br />
theory, J. Chem. Phys, 129, 121104/1-121104/4<br />
(2008).<br />
Xiancheng Zeng, Hao Hu, Xiangqian Hu, Aron J. Cohen<br />
and Weitao Yang, Ab initio quantum mechanical/molecular<br />
mechanical simulation <strong>of</strong> electron transfer process: Fractional<br />
electron approach, J. Chem. Phys, 128, 124510/1-124510/<br />
10 (2008).<br />
Jerry M. Parks, Hao Hu, Aron J. Cohen and Weitao Yang,<br />
A pseudobond parametrization for improved electrostatics in<br />
quantum mechanical/molecular mechanical simulations <strong>of</strong><br />
enzymes, J. Chem. Phys, 129, 154106/1-154106/6 (2008).<br />
D. Balamurugan, Weitao Yang and David N. Beratan,<br />
Exploring chemical space with discrete, gradient, and hybrid<br />
optimization methods, J. Chem. Phys, 129, 174105/1-<br />
174105/9 (2008).<br />
Jerry M. Parks, Rama K. Kondru, Hao Hu, David N. Beratan<br />
and Weitao Yang, Hepatitis C Virus NS5B Polymerase:<br />
QM/MM Calculations Show the Important Role <strong>of</strong> the Inter-<br />
nal Energy in Ligand Binding, J. Phys. Chem. B, 112, 3168-<br />
3176 (2008).<br />
Steven K. Burger and Weitao Yang, Linear-scaling quantum<br />
calculations using non-orthogonal localized molecular<br />
orbitals, J. Phys.: Condens. Matter, 20, 294209/1-294209/4<br />
(2008).<br />
Zi Li, Chong-Yu Wang, Xu Zhang, San-Huang Ke and<br />
Weitao Yang, Transport properties <strong>of</strong> an armchair carbon na-<br />
notube with a double vacancy under stretching, J. Phys.:<br />
Condens. Matter, 20, 345225/1-345225/6 (2008).<br />
Dequan Xiao, Felipe A. Bulat, Weitao Yang and David N.<br />
Beratan, A Donor-Nanotube Paradigm for Nonlinear Optical<br />
Materials, Nano Lett, 8, 2814-2818 (2008).<br />
San-Huang Ke, Weitao Yang and Harold U. Baranger,<br />
Quantum-Interference-Controlled Molecular Electronics,<br />
Nano Lett, 8, 3257-3261 (2008).<br />
Shahar Keinan, William D. Paquette, John J. Skoko, David<br />
N. Beratan, Weitao Yang, Sunita Shinde, Paul A. Johnston,<br />
John S. Lazo and Peter Wipf, Computational design, synthesis<br />
and biological evaluation <strong>of</strong> para-quinone-based inhibi-<br />
tors for redox regulation <strong>of</strong> the dual-specificity phosphatase<br />
Cdc25B, Org. Biomol. Chem, 6, 3256-3263 (2008).<br />
Aron J. Cohen, Paula Mori-Sanchez and Weitao Yang,<br />
Fractional charge perspective on the band gap in densityfunctional<br />
theory, Phys. Rev. B: Condens. Matter Mater.<br />
Phys, 77, 115123/1-115123/6 (2008).<br />
Felipe A. Bulat, San-Huang Ke, Weitao Yang and Luise<br />
Couchman, Lead-molecule coupling effects on the distortiondependent<br />
conductance <strong>of</strong> carbon nanotubes, Phys. Rev. B:<br />
Condens. Matter Mater. Phys, 77, 153401/1-153401/4<br />
(2008).<br />
Paula Mori-Sanchez, Aron J. Cohen and Weitao Yang, Localization<br />
and Delocalization Errors in Density Functional<br />
Theory and Implications for Band-Gap Prediction, Phys. Rev.<br />
Lett, 100, 146401/1-146401/4 (2008).<br />
Aron J. Cohen, Paula Mori-Sanchez and Weitao Yang, Insights<br />
into Current Limitations <strong>of</strong> Density Functional Theory,<br />
Science (Washington, DC, U. S.), 321, 792-794 (2008).<br />
J. Parks, Simulations <strong>of</strong> enzymes with molecular dynamics<br />
and quantum mechanical/ molecular mechanical method. (D)<br />
S. Burger, Minimum energy and steepest descent path<br />
algorithms for QM/MM applications. (D)<br />
C. F. Bender, Gold(I) and Pt(II)-catalyzed hydroamination<br />
<strong>of</strong> alkenes and allenes. (D)<br />
Z. Zhang, Gold(I) and Platinum(II)-catalyzed hydro-<br />
functionalization <strong>of</strong> allenes and alkenes with carbon, oxygen,<br />
and nitrogen nucleophiles. (D)<br />
tional theory, arXiv.org, e-Print Arch., Condens. Matter, 1-6<br />
(2008).<br />
Xiangqian Hu, David N. Beratan and Weitao Yang, A gradient-directed<br />
Monte Carlo approach to molecular design,<br />
arXiv.org, e-Print Arch., Phys, 1-26 (2008).<br />
Hao Hu, Amy Boone and Weitao Yang, Mechanism <strong>of</strong><br />
YANG, WEITAO (b.1961) Philip Handler Pr<strong>of</strong>essor<br />
<strong>of</strong> Chemistry. B.S, 1982, Peking University; Ph.D, 1986,<br />
University <strong>of</strong> North Carolina at Chapel Hill. <strong>Research</strong><br />
Associate, 1987, University <strong>of</strong> North Carolina, Chapel<br />
Hill; <strong>Research</strong> Associate, 1988, University <strong>of</strong> California,<br />
Berkeley. Computational Chemistry; Theoretical Chemistry.<br />
Density-functional theory; theoretical methods for<br />
large systems; electron correlation; chemical reactivity<br />
OMP Decarboxylation in Orotidine 5’-Monophosphate<br />
Decarboxylase, J. Am. Chem. Soc, 130, 14493-14503 (2008).<br />
Zi Li, Chong-Yu Wang, Xu Zhang, San-Huang Ke and<br />
Weitao Yang, First-principles study for transport properties<br />
<strong>of</strong> armchair carbon nanotubes with a double vacancy under<br />
strain, J. Appl. Phys, 103, 113714/1-113714/6 (2008).<br />
Hao Hu, Zhenyu Lu, Jerry M. Parks, Steven K. Burger and<br />
Weitao Yang, Quantum mechanics/molecular mechanics<br />
minimum free-energy path for accurate reaction energetics in