DUKE UNIVERSITY - ACS Directory of Graduate Research

DUKE 1 

DUKE UNIVERSITY 

124 Science Drive, 3236 French Science Center, Box 

Web: www.fds.duke.edu/db/aas/Chemistry/faculty/ 

steven.baldwin 

Email: steven.baldwin@duke.edu 

CHARBONNEAU, PATRICK (b.1978) Assistant 

Professor. B.Sc, 2001, McGill University; Ph.D, 2006, 

Harvard University. Postdoctoral Research Scientist, 

90346 

Durham, NC 27708-0346 

TEL: (919) 660-1500 

FAX: (919) 660-1605 

Web: www.chem.duke.edu 

Email: chem@chem.duke.edu 

Department of Chemistry 

Warren S. Warren, Chairman. 

Richard MacPhail, Associate Chairman. 

Degrees Offered: B.S, Ph.D. 

Fields of Specialization: Analytical, Inorganic, Organic, 

Bioorganic, Bioinorganic, Biophysical, Biomolecular 

Imaging, Physical, Polymer and Theoretical 

Chemistry. 

Interdisciplinary Program: Biochemical Engineering 

(School of Engineering), Pharmacology Training 

Program (School of Medicine), Toxicology Training 

Program (School of Medicine) Joint Program in Biological 

Chemistry (School of Medicine), Molecular 

Biophysics Training Program (School of Medicine). 

AKHREMITCHEV, BORIS B. (b.1967) Assistant 

Professor. M.Sc, 1990, Moscow Institute of Physics and 

Technology; Ph.D, 2000, University of Pittsburgh. Research 

Associate, 2000-2002, University of Pittsburgh. 

Physical Chemistry. Application of scanning probe techniques 

to study chemically heterogeneous surfaces. TEL: 

(919) 660-1648 FAX: (919) 660-1605 


boris.a 

Email: boris.a@duke.edu 

Chad Ray, Jason R. Brown and Boris B. Akhremitchev, 

Correction of Systematic Errors in Single-Molecule Force 

Spectroscopy with Polymeric Tethers by Atomic Force Microscopy, 

J. Phys. Chem. B, 111, 1963-1974 (2007). 

Chao Gu, Chad Ray, Senli Guo and Boris B. Akhremitchev, 

Single-Molecule Force Spectroscopy Measurements of 

Interactions between C60 Fullerene Molecules, J. Phys. 

Chem. C, 111, 12898-12905 (2007). 

Chad Ray, Jason R. Brown and Boris B. Akhremitchev, 

Rupture Force Analysis and the Associated Systematic Errors 

in Force Spectroscopy by AFM, Langmuir, 23, 6076-6083 

(2007). 

Senli Guo, Chad Ray, Andrea Kirkpatrick, Nimit Lad and 

Boris B. Akhremitchev, Effects of multiple-bond ruptures on 

kinetic parameters extracted from force spectroscopy mea- 

surements: revisiting biotin-streptavidin interactions, Biophys. 

J, 95, 3964-3976 (2008). 

Chad Ray, Jason R. Brown, Andrea Kirkpatrick and Boris 

B. Akhremitchev, Pairwise Interactions between Linear Alkanes 

in Water Measured by AFM Force Spectroscopy, J. 

Am. Chem. Soc, 130, 10008-10018 (2008). 

Chad Ray, Chao Gu, Jason R. Brown, Andrea Kirkpatrick 

and Boris B. Akhremitchev, Anisotropy of Pairwise Interactions 

between Hexadecanes in Water Measured by AFM 

Force Spectroscopy, J. Phys. Chem. C, 112, 18164-18172 

(2008). 

Chao Gu, Andrea Kirkpatrick, Chad Ray, Senli Guo and 

Boris B. Akhremitchev, Effects of Multiple-Bond Ruptures 

in Force Spectroscopy Measurements of Interactions between 

Fullerene C60 Molecules in Water, J. Phys. Chem. C, 112, 

5085-5092 (2008). 

Laurel E. Averett, Carri B. Geer, Ryan R. Fuierer, Boris B. 

Akhremitchev, Oleg V. Gorkun and Mark H. Schoenfisch, 

Complexity of “A-a” Knob-Hole Fibrin Interaction Revealed 

by Atomic Force Spectroscopy, Langmuir, 24, 4979-4988 

(2008). 

Senli Guo and Boris B. Akhremitchev, Investigation of 

Mechanical Properties of Insulin Crystals by Atomic Force 

Microscopy, Langmuir, 24, 880-887 (2008). 

Senli Guo, Lian Hong, Boris B. Akhremitchev and John D. 

Simon, Surface elastic properties of human retinal pigment 

epithelium melanosomes, Photochem. Photobiol, 84, 671- 

678 (2008). 

C. J. Ray, Hydrophobic interactions at a single molecule 

level: Force spectroscopy study of interactions between al- 

kanes and between fragments of synuclein. (D) 

Chao Gu, Solid surface modification for force spectroscopy 

measurements of interactions at single-molecule level. (D) 

Senli Guo, Force spectroscopy measurements of non-covalent 

interactions on the supramolecular and single molecule 

levels. (D) 

BALDWIN, STEVEN WORTH (b.1942) Professor. 

A.B, 1964, Dartmouth College; Ph.D, 1969, California 

Institute of Technology. NIH Postdoctoral Fellowship, 

1970, Columbia University. Organic Chemistry. Synthetic 

methods; natural products synthesis; bio-organic processes; 

design and evaluation of PET imaging agents for 

cancer. TEL: (919) 660-1563 FAX: (919) 660-1605 

No publication information submitted for this edition. 

M. G. Poferl, Synthesis of unusual optically active gammahydroxy-alpha-amino 

acids via 1,3-dipolar cycloadditions of 

nitrones and alkenes. (M) 

M. J. Adler, Rottlerin, I hate you: A love story (and tales of 

microwave adventures). (D) 

BERATAN, DAVID NATHAN (b.1958) Professor. 

B.S, 1980, Duke University; Ph.D, 1986, California Institute 

of Technology. NRC Resident Research Associate, 

1985-1987, Jet Propulsion Laboratory. Biochemistry; 

Theoretical Chemistry. Molecular mechanisms that 

enable the function of complex biological machines and 

molecular materials. Recent advances from his theoreti- 

cal chemistry research group have elucidated electron 

tunneling and hopping pathways in proteins and DNA, 

have helped to define the mechanism of energy transduction 

in nitrogenase, and have established reliable methods 

to compute the specific rotation angles of chiral natural 

products. TEL: (919) 660-1526 FAX: (919) 660- 

1605 


Email: david.beratan@duke.edu 

P. Mukhopadhyay, G. Zuber and D. N. Beratan, Characterizing 

aqueous solution conformations of a peptide backbone 

using raman optical activity computations, Biophysical Journal, 

95, 5574-5586 (2008). 

G. Zuber, P. Wipf and D. N. Beratan, Exploring the optical 

activity tensor by anisotropic Rayleigh optical activity scattering, 

Chem. Phys. Chem, 9, 265-271 (2008). 

E. Hatcher, A. Balaeff, S. Keinan, R. Venkatramani and D. 

N. Beratan, PNA versus DNA: Effects of structural fluctuations 

on electronic structure and hole-transport mechanisms, 

J. Am. Chem. Soc, 130, 11752-11761 (2008). 

W. He, E. Hatcher, A. Balaeff, D. N. Beratan, R. R. Gil, 

M. Madrid and C. Achim, Solution structure of a peptide nucleic 

acid duplex from NMR data: Features and limitations, 

J. Am. Chem. Soc, 130, 13264-13273 (2008). 

D. Q. Xiao, W. T. Yang and D. N. Beratan, Inverse molec- 

ular design in a tight-binding framework, J. Chem. Phys, 

129, 044106 (2008). 

X. Q. Hu, D. N. Beratan and W. T. Yang, A gradient-directed 

Monte Carlo approach to molecular design, Journal of 

Chemical Physics, 129, 064102 (2008). 

D. Balamurugan, W. T. Yang and D. N. Beratan, Exploring 

chemical space with discrete, gradient, and hybrid optimization 

methods, Journal of Chemical Physics, 129, 174105 

(2008). 

S. Keinan. M. J. Therien, D. N. Beratan and W. T. Yang, 

Molecular design of porphyrin-based nonlinear optical materials, 

Journal of Physical Chemistry A, 112, 12203-12207 

(2008). 

J. M. Parks, R. K. Kondru, H. Hu, D. N. Beratan and W. T. 

Yang, Hepatitis C virus NS5B polymerase: QM/MM calculations 

show the important role of the internal energy in ligand 

binding, Journal of Physical Chemistry B, 112, 3168-3176 

(2008). 

D. Q. Xiao, F. A. Bulat, W. T. Yang and D. N. Beratan, A 

donor-nanotube paradigm for nonlinear optical materials, 

Nano Letters, 8, 2814-2818 (2008). 

S. Keinan, W. D. Paquette, J. J. Skoko, D. N. Beratan, W. 

T. Yang, S. Shinde, P. A. Johnston, J. S. Lazo and P. Wipf, 

Computational design, synthesis and biological evaluation of 

para-quinone-based inhibitors for redox regulation of the 

dual-specificity phosphatase Cdc25B, Organic and Biomolecular 

Chemistry, 6, 3256-3263 (2008). 

I. A. Balabin, D. N. Beratan and S. S. Skourtis, Persistence 

of structure over fluctuations in biological electron-transfer 

reactions, Physical Review Letters, 101, 158102 (2008). 

S. S. Skourtis, D. N. Beratan, R. Naaman and D. H. Wal- 

deck, Chiral control of electron transmission through molecules, 

Physical Review Letters, 101, 238103 (2008). 

D. N. Beratan and I. A. Balabin, Heme-copper oxidases 

use tunneling pathways, Proc. Nat. Acad. Sci. USA, 105, 

403-404 (2008). 

D. Xiao, Molecular design for nonlinear optical materials 

and molecular interferometers using quantum chemical computations. 

(D) 

P. Mukhopadhyay, Theoretical simulations of optical rotation 

and raman optical activity of molecules in solution. (D) 

BONK, JAMES FREDERICK (b.1931) Professor. 

B.S, 1953, Carroll College; Ph.D, 1958, Ohio State University. 

Chemistry Education. Interest is in chemical 

education with an emphasis on mentoring graduate stu- 

dents who are interested in teaching chemistry at the college 

level. TEL: (919) 660-1528 FAX: (919) 660-1581 


Email: james.bonk@duke.edu 

Louise K. Charkoudian, Jared J. Heymann, Marc J. Adler, 

Kathryn L. Haas, Kassy A. Mies and James F. Bonk, Forensics 

as a gateway: Promoting undergraduate interest in science, 

and graduate student professional development through 

a first-year seminar course, J. Chem. Educ, 85, 807 (2008). 

2006-2008, FOM Institute for Atomic and Molecular 

Physics (Amolf), Amsterdam, The Netherlands. Computational 

Chemistry; Theoretical Chemistry. Interested in 

the in- and out-of-equilibrium dynamical properties of 

self-assembly. Important phenomena, such as colloidal 

microphase formation, protein aggregation, as well as 

glass and gel formation, are examined using approaches 

that combine simulation and theory. TEL: (919) 613- 

6261 FAX: (919) 660-1605 

Web: www.chem.duke.edu/labs/charbonneau/ 

Email: patrick.charbonneau@duke.edu 

Bianca M. Mladek, Patrick Charbonneau and Daan Frenk- 

el, Phase coexistence of cluster crystals: beyond the Gibbs 

phase rule, Los Alamos Natl. Lab., Prepr. Arch., Condens. 

Matter, 1-4 (2007). 

Bianca M. Mladek, Patrick Charbonneau and Daan Frenk- 

el, Phase coexistence of cluster crystals: beyond the Gibbs 

phase rule, Phys. Rev. Lett, 99, 235702/1-235702/4 (2007). 

P. Charbonneau and D. R. Reichman, Systematic charac- 

terization of thermodynamic and dynamical phase behavior 

in systems with short-ranged attraction, Physical Review E, 

75, 011507 (2007). 

P. Charbonneau and D. R. Reichman, Phase behavior and 

far-from-equilibrium gelation in charged attractive colloids, 

Physical Review E, 75, 050401 (2007). 

Patrick Charbonneau, Chinmay Das and Daan Frenkel, Dy- 

namical heterogeneity in a glass forming ideal gas, arXiv.org, 

e-Print Arch., Condens. Matter, 1-11 (2008). 

J. A. van Meel, D. Frenkel and P. Charbonneau, Crystallization 

without geometrical frustration: A study of 4d hard 

spheres, cond-mat, 0809.1775 (2008). 

B. M. Mladek and P. Charbonneau et al, Multiple-occupancy 

crystals formed by purely repulsive, soft particles, 

Journal of Physics: Condensed Matter, 20, 494245 (2008). 

Patrick Charbonneau, Chinmay Das and Daan Frenkel, Dy- 

namical heterogeneity in a glass-forming ideal gas, Phys. 

Rev. E: Stat., Nonlinear, Soft Matter Phys, 78, 011505/1- 

011505/11 (2008). 

COLTART, DON M. (b.1969) Assistant Professor. 

B.Sc, 1993, University of Manitoba; M.Sc, 1995, University 

of Manitoba; Ph.D, 2000, University of Alberta. 

Alberta Heritage Foundation for Medical Research Post- 

doctoral Fellow, 2000-2003, Memorial Sloan-Kettering 

Cancer Center—Sloan-Kettering Institute for Cancer Research. 

Bioorganic Chemistry; Synthesis. Combining the 

areas of chemistry and biology for the purpose of ad- 

vancement in both fields. Broadly speaking, this is done 

both by applying biological principles to the development 

of new synthetic methodology and other chemically-based 

processes, as well as bringing the principles and 

tools of organic chemistry to bear on important problems 

in biology, including the synthesis of biologically-active 

natural products. TEL: (919) 660-1522 FAX: (919) 660- 

1605 

Web: www.fds.duke.edu/db/aas/Chemistry/faculty/don. 

coltart 

Email: don.coltart@duke.edu 

Daniel Lim, Fang Fang, Guoqiang Zhou and Don M. Coltart, 

Direct Carbon-Carbon Bond Formation via Soft Enolization: 

A Facile and Efficient Synthesis of 1,3-Diketones, Org. 

Lett, 9, 4139-4142 (2007). 

Guoqiang Zhou, Julianne M. Yost, Scott J. Sauer and Don 

M. Coltart, A Facile and Efficient Anti-Selective Four-Com- 

ponent Direct Aldol Addition via Chemoselective Thioester 

Enolate Formation, Org. Lett, 9, 4663-4665 (2007). 

Guoqiang Zhou, Julianne M. Yost and Don M. Coltart, A 

direct aldol addition of simple thioesters employing soft en- 

olization, Synthesis, 478-482 (2007). 

Daniel Lim and Don M. Coltart, Simple and efficient 

asymmetric -alkylation and ,-bisalkylation of acyclic ke- 

tones by using chiral N-amino cyclic carbamate hydrazones, 

Angew. Chem., Int. Ed, 47, 5207-5210 (2008). 

Guoqiang Zhou, Daniel Lim and Don M. Coltart, Direct 

Carbon-Carbon Bond Formation via Chemoselective Soft 

Enolization of Thioesters: A Remarkably Simple and Versatile 

Crossed-Claisen Reaction Applied to the Synthesis of 

LY294002, Org. Lett, 10, 3809-3812 (2008). 

Emily Tarsis, Anna Gromova, Daniel Lim, Guoqiang Zhou 

and Don M. Coltart, Overcoming the Limitations of the Morita-Baylis-Hillman 

Reaction: A Rapid and General Synthesis 

of -Alkenyl-’-hydroxy Thioesters, Org. Lett, 10, 4819- 

4822 (2008). 

G. Zhou, J. M. Yost, S. Sauer and D. M. Coltart, A facile 

and efficient anti-selective four-component direct aldol addition 

via chemoselective thioester enolate formation, Synfacts, 

56 (2008). 

Daniel Lim, Guoqiang Zhou, Alexandra E. Livanos, Fang 

Fang and Don M. Coltart, MgBr2.OEt2-promoted coupling of 

ketones and activated acyl donors via soft enolization: a practical 

synthesis of 1,3-diketones, Synthesis, 2148-2152 (2008). 

J. M. Yost, M. R. Garnsey, M. C. Kohler and D. M. Col- 

tart, Direct carbon–carbon bond formation via soft enoliza- 

tion of thioesters: An operationally simple Mannich addition 

reaction, Synthesis, 56-58 (2008).

2 DUKE 

charide platform ferrichrome analogue, Inorg. Chem, 46, mixtures using amide hydrogen exchange and maldi mass 

F. Fang, Novel methods for alpha-functionalization of ke- 8362 (2007). 

spectrometry. (D) 

tones and thioesters. (M) 

C. Bonaventura, R. Henkens, A. I. Alayash and A. L. 

D. Lim, Direct synthesis of 1,3-dicarbonyl compounds via 

soft enolization and the asymmetric -alkylation of acyclic 

ketones. (D) 

CRAIG, STEPHEN LAWRENCE (b.1969) Associate 

Professor. B.S, 1991, Duke University; M.Phil, 

1992, Cambridge University; Ph.D, 1997, Stanford University. 

NIH Postdoctoral Fellow, 1999-2000, The 

Scripps Research Institute. Materials Chemistry; Organic 

Chemistry. Self-assembly; intermolecular interactions; 

noncovalent polymers; materials science. TEL: (919) 

660-1538 FAX: (919) 660-1605 

Web: www.chem.duke.edu/~slc/labgroup/website/home. 

html 

Email: stephen.craig@duke.edu 

F. R. Kersey, D. M. Loveless and S. L. Craig, A hybrid 

polymer gel with controlled rates of cross-link rupture and 

self-repair, Interface, 4, 373-380 (2007). 

D. M. Loveless, S. L. Jeon and S. L. Craig, Chemorespon- 

sive viscosity switching of a metallo-supramolecular polymer 

network near the percolation threshold, J. Mater. Chem, 17, 

56-61 (2007). 

J. Xu and S. L. Craig, Influence of the extent of hybridization 

on the hydrodynamic radius of dna–functionalized gold 

colloids, Langmuir, 23, 1626-1634 (2007). 

D. M. Loveless, M. J. Serpe, S. L. Jeon and S. L. Craig, 

Macroscale and nanoscale investigation of metallo-supramo- 

lecular hybrid organogels, Polymer Preprints, 48, 558-559 

(2007). 

H. Juwarker, J. Lenhardt, D. Pham and S. L. Craig, 1,2,3triazole 

CH-chloride contacts guide anion binding and con- 

comitant folding in 1,4-diaryl triazole oligomers, Angew. 

Chem. Int. Ed, 47, 3740-3743 (2008). 

S. L. Craig, Cool as a cucumber, Angew. Chem. Int. Ed, 

47, 8776-8777 (2008). 

D. M. Loveless, F. R. Kersey and S. L. Craig, Supramolecular 

control of mechanical properties in single molecules, 

interfaces, and macroscopic materials, In Molecular Recognition 

and Polymers: Control of Polymer Structure and Self- 

Assembly, edited by V. Rotello and S. Thayumanavan, Wiley, 

416 (2008). 

M. J. Serpe, F. R. Kersey, J. R. Whitehead and S. L. Craig, 

A simple and practical spreadsheet-based method to extract 

single-molecule dissociation kinetics from variable loadingrate 

force spectroscopy data, J. Phys. Chem. C, 112, 19163- 

19167 (2008). 

M. J. Serpe, M. Rivera, F. R. Kersey, R. L. Clark and S. L. 

Craig, Time and distance dependence of intersurface self-as- 

sembly followed by single molecule force spectroscopy, 

Langmuir, 24, 4738-4742 (2008). 

D. M. Loveless, Self-repair in polymer composites: From 

mechanism to rational control. (D) 

F. R. Kersey, Single-molecule force spectroscopy of bimolecular 

reactions and supramolecular polymers. (D) 

H. Juwarker, Functional oligomers from 1,2,3-triazoles. 

(D) 

CRUMBLISS, ALVIN LEE (b.1942) Professor. B.A, 

1964, Knox College; Ph.D, 1969, Northwestern University. 

Research Associate, 1969-1970, University of 

Southern California; NATO Senior Scientist Fellow, 

1978, Universite Paris, France; Senior Visitor, 1985, Oxford 

University, UK; Professeur d’Echange, 1985, 1989, 

Universite Paris, France; Professeur Invite, 1995, 

ENSCP, Paris, France; Professeur Elf-Academie des Sci- 

ences, 1995, Universite Strasbourg, France; Professeur 

Associe, 1996, 1999, Universite J. Fourier, Grenoble, 

France; Professeur Associe, 2005, Universite Paris-VII, 

France. Bioinorganic Chemistry. Models for environmental 

and biological metal ion transport and distribution; 

protein and siderophore mediated iron transport; 

second coordination shell effects and molecular recognition; 

redox chemistry of the hemoglobins; redox pro- 

cesses and electrochemistry; electrochemical biosensors. 

TEL: (919) 660-1540 FAX: (919) 660-1605 

Web: www.chem.duke.edu/~alc/labgroup/research.html 

Email: alvin.crumbliss@duke.edu 

P. Gebhardt, A. L. Crumbliss, Marvin J. Miller and Ute 

Möllmann, Synthesis and biological activity of saccharide 

based lipophilic siderophore mimetics as potential growth 

promoters for mycobacteria, BioMetals, 10.1007/s10534- 

007-9091-x (2007). 

M. M. Flaherty, K. R. Rish, A. Smith and A. L. Crumbliss, 

An investigation of hemopexin redox properties by spectroelectrochemistry: 

Biological relevance for heme uptake, 

BioMetals, 10.1007/s10534-007-9112-9 (2007). 

N. Remington, R. D. Stevens, R. S. Wells, A. Holm, S. 

Crumbliss, Allosteric effects on oxidative and nitrosative reactions 

of cell-free hemoglobins, IUBMB Life, 59, 498 

(2007). 

J. J. Heymann, K. D. Weaver, T. A. Mietzner and A. L. 

Crumbliss, Sulfate as a synergistic anion facilitating ironbinding 

by the bacterial transferrin FbpA: The origins and ef- 

fects of anion promiscuity, J. Amer. Chem. Soc, 129, 9704 

(2007). 

D. S. Anderson, P. Adhikari, K. D. Weaver, A. L. Crumbliss 

and T. A. Mietzner, The Haemophilus influenzae 

hFbpABC Fe3+ transporter: Analysis of the membrane permease 

and development of a mutational screen based on resistance 

to gallium, J. Bacteriology, 189, 5130 (2007). 

P. L. Roulhac, K. D. Weaver, P. Adhikari, D. S. Anderson, 

T. A. Mietzner, A. L. Crumbliss and M. C. Fitzgerald, Ex 

vivo analysis of synergistic anion binding to FbpA in gramnegative 

bacteria, Biochemistry, 47, 4298 (2008). 

K. D. Weaver, J. J. Heymann, A. Mehta, P. L. Roulhac, D. 

S. Anderson, A. J. Norwalk, P. Adhikari, T. A. Mietzner, M. 

C. Fitzgerald and A. L. Crumbliss, Ga3+ as a mechanistic 

probe in Fe3+ transport: Characterization of Ga3+ interaction 

with FbpA, J. Biol. Inorg. Chem, 13, 887 (2008). 

K. A. Mies, P. Gebhardt, U. Möllmann and A. L. Crumbliss, 

Synthesis, siderophore activity and iron(III) chelation 

chemistry of a novel mono-hydroxamate, bis-catecholate 

siderophore mimic: Na,-Ne-Bis[2,3-dihydroxybenzoyl]-L-lysyl-(-N-methyl-N-hydroxyamido)-L-glutamic 

acid, J. 

Inorg. Biochem, 102, 850 (2008). 

J. J. Heymann, Thermodynamic and kinetic analysis of 

substrate binding in a bacterial transferrin. (D) 

K. D. Weaver, Thermodynamic and kinetic investigations 

of structure-function relationships in ferric binding protein, 

transferrin, and hemoglobin. (D) 

FITZGERALD, MICHAEL COLLINS (b.1966) 

Associate Professor. B.S, 1989, Davidson College; Ph.D, 

1994, University of Wisconsin, Madison. NIH Fellowship, 

1995-1997, The Scripps Research Inst. Analytical 

Chemistry. Analytical and synthetic protein chemistry; 

development and application of chemical synthesis-and 

mass spectrometry-based methods for studying protein 

folding and function. TEL: (919) 660-1547 FAX: (919) 

660-1605 


michael.c.fitzgerald 

Email: michael.c.fitzgerald@duke.edu 

L. Tang, E. D. Hopper, Y. Tong, J., D. Sadowsky, K. J. Peterson, 

S. H. Gellman and M. C. Fitzgerald, H/D exchangeand 

mass spectrometry-based strategy for the thermodynamic 

analysis of protein-ligand binding, Analytical Chemistry, 79, 

5869-5877 (2007). 

L. Tang, P. L. Roulhac and M. C. Fitzgerald, H/D ex- 

change and mass spectrometry-based method for biophysical 

analysis of multidomain proteins at the domain level, Analyt- 

ical Chemistry, 79, 8728-8739 (2007). 

B. A. Frankel, Y. Tong, M. L. Bentley, M. C. Fitzgerald 

and D. G. McCafferty, Mutational analysis of active site residues 

in the Staphylococcus aureus transpeptidase SrtA, Biochemistry, 

46, 7269-7278 (2007). 

J. C. Williams, P. L. Roulhac, A. G. Roy, R. B. Vallee, M. 

C. Fitzgerald and W. A. Hendrickson, Structural and thermodynamic 

characterization of a cytoplasmic dynein light 

chain-intermediate chain complex, Proceedings of the National 

Academy of Sciences, USA, 104, 10028- 10033 (2007). 

G. M. West, L. Tang and M. C. Fitzgerald, Thermodynamic 

analysis of protein stability and ligand binding using a 

chemical modification- and mass spectrometry-based strategy, 

Analytical Chemistry, 80, 4175-4185 (2008). 

P. L. Roulhac, K. D. Weaver, P. Adhikari, D. S. Anderson, 

P. D. DeArmond, T. A. Mietzner, A. L. Crumbliss and M. C. 

Fitzgerald, Ex vivo analysis of synergistic anion binding to 

FbpA in gram-negative bacteria, Biochemistry, 47, 4298- 

4305 (2008). 

E. D. Hopper, A. M. Pittman, M. C. Fitzgerald and C. L. 

Tucker, In vivo and in vitro examination of stability of primary 

hyperoxaluria-associated human alanine: glyoxylate 

aminotransferase, Journal of Biological Chemistry, 283, 

30493-30502 (2008). 

K. D. Weaver, J. J. Heymann, A. Mehta, P. L. Roulhac, D. 

S. Anderson, A. J. Nowalk, P. Adhikari, T. A. Mietzner, M. 

C. Fitzgerald and A. L. Crumbliss, Ga+3 as a mechanistic 

probe of Fe+3 transport: Characterization of Ga+3 interaction 

with FbpA, Journal of Biological Inorganic Chemistry, 

13, 887-898 (2008). 

E. D. Hopper, P. L. Roulhac, M. J. Campa, E. F. Patz and 

M. C. Fitzgerald, Throughput and efficiency of a mass spectrometry-based 

screening assay for protein-ligand binding 

detection, Journal of the American Society for Mass Spectrometry, 

19, 1303-1311 (2008). 

FRANZ, KATHERINE (b.1972) Assistant Professor. 

B.A, 1995, Wellesley College; Ph.D, 2003, M.I.T. National 

Institutes of Health Postdoctoral Fellow, 2000- 

2003, Massachusetts Institute of Technology. Bioinorganic 

Chemistry. Elucidating the structural and function- 

al consequences of metal ion coordination in biological 

systems. We are particularly interested in understanding 

the coordination chemistry utilized by biology to manage 

essential yet toxic species like copper and iron. Targets 

of study aimed at deciphering the role of iron in Parkin- 

son’s Disease include developing medicinal chelating 

agents and investigating model complexes of the pigment 

neuromelanin and the protein alpha-synuclein. 

TEL: (919) 660-1541 FAX: (919) 660-1605 


katherine.franz 

Email: katherine.franz@duke.edu 

L. L. Liu and K. J. Franz, Phosphorylation-dependent metal 

binding by -synuclein peptide fragments, Biol. Inorg. 

Chem, 12, 234-247 (2007). 

L. K. Charkoudian, D. M. Pham, A. Kwan, A. Vangeloff 

and K. J. Franz, Modifications of boronic ester pro-chelators 

triggered by hydrogen peroxide tune reactivity to inhibit met- 

al-promoted oxidative stress, Dalton Trans, 43, 5031–5042 

(2007). 

Y. T. Tesema, D. M. Pham and K. J. Franz, Counterions 

influence reactivity of metal ions with cysteinyldopa model 

compounds, Inorg. Chem, 47, 1087-1095 (2008). 

K. L. Ciesienski, K. L. Haas, M. G. Dickens, Y. T. Tesema, 

K. J. Franz, A photolabile ligand for light-activated re- 

lease of caged copper, J. Am. Chem. Soc, 130, 12246–12247 

(2008). 

K. J. Franz, Copper shares a piece of the pi, Nature Chem. 

Biol, 4, 85-86 (2008). 

L. K. Charkoudian, Exogenous and endogenous chelating 

agents for mitigating metal-promoted oxidative stress. (D) 

HONG, JIYONG (b.1970) Assistant Professor. B.S, 

1993, Seoul National University; M.S, 1995, Seoul National 

University; Ph.D, 2001, The Scripps Research Institute. 

Postdoctoral Research Associate, 2001-2004, The 

Scripps Research Institute. Chemical Biology; Organic 

Chemistry. Development and exploration of stereoselective 

nitrogen-centered radical reactions and chemical genomic 

approach to cell motility. TEL: (919) 660-1545 

FAX: (919) 660-1605 

Web: fds.duke.edu/db/aas/Chemistry/faculty/jiyong. 

hong 

Email: jiyong.hong@duke.edu 

Jiyong Hong, Jongkook Lee, Kyung Hoon Min, John R. 

Walker, Eric C. Peters, Nathanael S. Gray, Charles Y. Cho 

and Peter Schultz, Identification and Characterization of 

Small-Molecule Inducers of Epidermal Keratinocyte Differentiation, 

ACS Chem. Biol, 2, 171-175 (2007). 

Jongkook Lee, Xu Wu, Marina Pasca di Magliano, Eric C. 

Peters, Yan Wang, Jiyong Hong, Metthias Hebrok, Sheng 

Ding, Charles Y. Cho and Peter G. Schultz, A small-molecule 

antagonist of the Hedgehog signaling pathway, Chem- 

BioChem, 8, 1916-1919 (2007). 

Hyoungsu Kim, Ceshea M. Wooten, Yongho Park and Ji- 

yong Hong, Stereoselective Synthesis of Tetrahydrofuran 

Lignans via BF3·OEt2-Promoted Reductive Deoxygenation/ 

Epimerization of Cyclic Hemiketal: Synthesis of (-)-Odoratisol 

C, (-)-Futokadsurin A, (-)-Veraguensin, (+)-Fragransin 

A2, (+)-Galbelgin, and (+)-Talaumidin, Org. Lett, 9, 3965- 

3968 (2007). 

Jiyong Hong, Sung Tae Kim, Susanne Tranguch, David F. 

Smith and Sudhansu K. Dey, Deficiency of co-chaperone immunophilin 

FKBP52 compromises sperm fertilizing capacity, 

Reproduction (Bristol, U. K.), 133, 395-403 (2007). 

Yongcheng Ying and Jiyong Hong, Synthesis of brasilibactin 

A and confirmation of absolute configuration of -hy- 

droxy acid fragment, Tetrahedron Lett, 48, 8104-8107 

(2007). 

D. Kim, H. Lee, K. W. Kim, J. Park, H. Kim, S. Kim, X. 

Hu, W. Yang and J. Hong, A general strategy for construction 

of both 2,6-cis- and 2,6-trans-disubstituted tetrahydropyrans: 

Substrate-controlled asymmetric total synthesis of 

(+)-scanlonenyne, Angew. Chem., Int. Ed, 47, 4200-4203 

(2008). 

Yongcheng Ying, Kanchan Taori, Hyoungsu Kim, Jiyong 

Hong and Hendrik Luesch, Total Synthesis and Molecular 

Target of Largazole, a Histone Deacetylase Inhibitor, J. Am. 

Chem. Soc, 130, 8455-8459 (2008). 

Yongcheng Ying, Yanxia Liu, Seong Rim Byeon, Hyoung- 

su Kim, Hendrik Luesch and Jiyong Hong, Synthesis and Ac- 

Dhungana, C. H. Taboy, A. L. Crumbliss, R. Henkens and C. 

Bonaventura, Genetic diversity of coastal bottlenose dolphins 

revealed by structurally and functionally diverse hemoglo- 

T. George, Thermodynamic stability measurements of proteins 

in complex mixtures. (M) 

L. Tang, Novel mass spectrometry-based strategies for bio- 

tivity of Largazole Analogues with Linker and Macrocycle 

Modification, Org. Lett, 10, 4021-4024 (2008). 

bins, Gene, 398, 123 (2007). physical analysis of proteins and protein-ligand complexes. K. L. Bolduc, Efforts towards the total synthesis of the im- 

S. Dhungana, J. M. Harrington, P. Gebhardt, U. Möllmann (D) 

munosuppressive natural products subglutinol A and subgluand 

A. L. Crumbliss, Iron coordination properties of a sac- P. L. Roulhac, Protein-ligand binding analysis in complex tinol B. (M)


LIU, JIE (b.1968) Professor. B.S, 1987, Shandong Uni- Brillouin gain spectroscopy; liquids, supercooled liquids, thesis Of Thymidine Boranophosphoramidates Conjugated 

versity; Ph.D, 1996, Harvard University. Postdoctoral and glasses; viscoelasticity and physical aging. TEL: With Amino Acids, Nucleosides, Nucleotides Nucleic Acids, 

Fellow, 1996-1999, Rice University. Nanochemistry; (919) 660-1536 FAX: (919) 660-1605 

26, 621-623 (2007). 

Physical Chemistry. Chemistry and material science of Web: www.fds.duke.edu/db/aas/Chemistry/faculty/ 

Charlotta K. Wennefors, Mikhail I. Dobrikov, Zhihong Xu, 

nanoscale materials. Self-assembly of nanostructures; richard.macphail 

Ping Li and Barbara Ramsay Shaw, Stereospecificity, sub- 

preparation and chemical functionalization of single Email: richard.macphail@duke.edu 

strate, and inhibitory properties of nucleoside diphosphate 

analogs for creatine and pyruvate kinases, Bioorg. Chem, 36, 

walled carbon nanotubes; preparation of uniform metal- No publication information submitted for this edition. 169-177 (2008). 

lic nanoparticles as catalysts for nanotube preparation; 

Barbara Ramsay Shaw, Laura Moussa, Mariam Sharaf, 

SPM based preparation and characterization of functional 

nanostructures. TEL: (919) 660-1549 FAX: (919) 660- 

1605 

Web: www.chem.duke.edu/research/Liu/Liu.html 

Email: j.liu@duke.edu 

jliu@chem.duke.edu 

John V. Foreman, Henry O. Everitt, Jianqiu Yang and Jie 

Liu, Influence of temperature and photoexcitation density on 

the quantum efficiency of defect emission in ZnO powders, 

Applied Physics Letter, 91, 011902 (2007). 

Marcus Freitag, James C. Tsang, Ageeth Bol, Phaedon 

Avouris, Dongning Yuan and Jie Liu, Scanning photovoltage 

microscopy of potential modulations in carbon nanotubes, 

Applied Physics Letters, 91, Art. No. 031101 (2007). 

Cheng Qian, Hang Qi and Jie Liu, Effect of tungsten on the 

purification of few-walled carbon nanotubes synthesized by 

thermal chemical vapor deposition methods, Journal of Physical 

Chemistry C, 111, 131-133 (2007). 

Hang Qi, Dongning Yuan and Jie Liu, Two-stage growth 

of single-walled carbon nanotubes, Journal of Physical 

Chemistry C, 111, 6158-6160 (2007). 

Marcus Freitag, James C. Tsang, Ageeth Bol, Dongning 

Yuan, Jie Liu and Phaedon Avouris, Imaging of the Schottky 

barriers and charge depletion in carbon nanotube transistors, 

Nano Letters, 7, 2037-2042 (2007). 

Hang Qi, Cheng Qian and Jie Liu, Synthesis of doublewalled 

carbon nanotubes using iron disilicide as catalyst, 

Nano Letters, 7, 2417-2421 (2007). 

Michael Woodson and Jie Liu, Functional nanostructures 

from surface chemistry patterning, Physical Chemistry and 

Chemical Physics, 9, 207-225 (2007). 

A. Makarovski, A. Zhukov, J. Liu and G. Finkelstein, SU 

(2) and SU(4) Kondo effects in carbon nanotube quantum 

dots, Physical Review B, 75, Art. No. 241407 (2007). 

A. Makarovski, J. Liu and G. Finkelstein, Evolution of 

transport regimes in carbon nanotube quantum dots, Physical 

Review Letters, 99, Art No. 066801 (2007). 

Dongning Yuan and Jie Liu, Purification of semiconduct- 

ing carbon nanotubes, Small, 3, 366-367 (2007). 

Benjamin W. Maynor, Isaac LaRue, Zhaokang Hu, Jason 

P. Rolland, Ashish Pandya, Qiang Fu, Jie Liu, Richard J. 

Spontak, Sergei S. Sheiko, Richard J. Samulski, Edward T. 

Samulski and Joseph M. DeSimone, Supramolecular nanomimetics: 

Replication of micelles, viruses, and other naturally 

occurring nanoscale objects, Small, 3, 845-849 (2007). 

Y. Y. Feng, H. B. Zhang, Y. Hou, T. P. McNicholas, D. N. 

Yuan, S. W. Yang, L. Ding, W. Feng and J. Liu, Room tem- 

perature purification of few-walled carbon nanotubes with 

high yield, ACS Nano 2, 8, 1634-1638 (2008). 

E. Joselevich, H. Dai, J. Liu, K. Hata and A. H. Windle, 

Carbon nanotube synthesis and organization, Carbon Nanotubes 

(Topics in Applied Physics), 11, 101-164 (2008). 

Jianye li, Hongying Peng, Jie Liu and Henry O. Everitt, 

Facile gram-scale growth of single-crystalline nanotetrapodassembled 

ZnO through a rapid process, European Journal of 

Inorganic Chemistry, 20, 3172-3176 (2008). 

Jianye Li, Jie Liu, Lung-Shen Wang and Robert P. H. 

Chang, Physical and electrical properties of chemical vapor 

grown GaN nano- /micro-structures, Inorg. Chem, (2008). 

Lei Ding, Dongning Yuan and Jie Liu, Growth of highdensity 

parallel arrays of long single-walled carbon nanotubes 

on quartz substrates, J. Am. Chem. Soc, 130, 5428 

(2008). 

Jianye Li, Qi Zhang, Lei An, Luchang Qin and Jie Liu, 

Large-scale growth of millimeter-long single-crystalline ZnS 

nanobelts, Journal of Solid State Chemistry, (2008). 

Alexander Tselev, Michael Woodson, Cheng Qian and Jie 

Liu, Microwave impedance spectroscopy of dense carbon na- 

notube bundles, Nano Letters, 8, 152-156 (2008). 

D. N. Yuan, L. Ding, H. B. Chu, Y. Y. Feng, T. P. McNicholas 

and J. Liu, Horizontally aligned single-walled carbon 

nanotube on quartz from a large variety of metal catalysts, 

Nano Letters, 8, 2576-2579 (2008). 

C. Qian, Synthesis, purification and application of fewwalled 

carbon nanotubes and inorganic nanowires. (D) 

D. Yuan, Property control of single walled carbon nanotubes 

and their devices. (D) 

H. Qi, Synthesis and mechanistic study of carbon nanotubes 

by chemical vapor deposition methods. (D) 

M. Woodson, Tip-based creation and functionalization of 

nanoscale surface patterns. (D) 

MCCAFFERTY, DEWEY GRANVILLE (b.1967) 

Professor. B.S, 1990, North Carolina State University; 

Ph.D, 1995, University of North Carolina, Chapel Hill. 

Judith Graham Pool Postdoctoral Research Fellow, 

1995-1997, Harvard Medical School. Biochemistry; 

Chemical Biology. Chemical biology, mechanistic enzymology 

and molecular medicine. Understanding the 

chemical and kinetic mechanisms, substrate specificity 

and therapeutic importance of enzymes that posttransla- 

tionally modify chromatin (histone deacetylases, histone 

demethylases, and chromatin assembly and remodeling 

complexes). Building on a mechanistic foundation: de- 

sign, chemical synthesis and evaluation of small molecules 

to modulate the activity of chromatin modifying 

enzymes in living cells. TEL: (919) 660-1516 FAX: 

(919) 660-1605 

Web: fds.duke.edu/db/aas/Chemistry/faculty/dewey 

Email: dewey@duke.edu 

D. M. Schmidt and D. G. McCafferty, Trans-2-Phenylcy- 

clopropylamine is a mechanism-based inactivator of the histone 

demethylase LSD1, Biochemistry, 46, 4408-4416 

(2007). 

B. A. Frankel, Y. Tong, M. L. Bentley, M. C. Fitzgerald 

and D. G. McCafferty, Mutational analysis of active site residues 

in the Staphylococcus aureus transpeptidase SrtA, Biochemistry, 

46, 7269-7278 (2007). 

M. L. Bentley, H. Gaweska, J. M. Kielec and D. G. 

McCafferty, Engineering the substrate specificity of Staphylococcus 

aureus Sortase A. The beta6/beta7 loop from SrtB 

confers NPQTN recognition to SrtA, J. Biol. Chem, 282, 

6571-6581 (2007). 

D. M. Gooden, D. M. Schmidt, J. A. Pollock, A. M. Kabadi 

and D. G. McCafferty, Facile synthesis of substituted 

trans-2-arylcyclopropylamine inhibitors of the human histone 

demethylase LSD1 and monoamine oxidases A and B, Bioorg. 

Med. Chem. Lett, 18, 3047-3051 (2008). 

M. L. Bentley, E. C. Lamb and D. G. McCafferty, Mutagenesis 

studies of substrate recognition and catalysis in the 

sortase A transpeptidase from staphylococcus aureus, J. Biol. 

Chem, 283, 14762-14771 (2008). 

M. Bentley, Molecular recognition and catalysis in sortase 

A from Staphylococcus aureus. (D) 

MCLENDON, GEORGE Professor and Dean of Arts 

and Sciences. Biochemistry. TEL: (919) 684-4510 FAX: 

(919) 660-1605 

Web: fds.duke.edu/db/aas/Chemistry/faculty/george. 

mclendon 

Email: george.mclendon@duke.edu 

K. E. Splan, J. E. Allen and G. L. McLendon, Biochemical 

basis for enhanced binding of peptide dimers to X-linked inhibitor 

of apoptosis protein, Biochemistry, 46, 11938-11944 

(2007). 

A. D. Wist, L. Gu, S. J. Riedl, Y. Shi and G. L. McLendon, 

Structure-activity based study of the Smac-binding pocket 

within the BIR3 domain of XIAP, Bioorg. Med. Chem, 15, 

2935-2943 (2007). 

R. Chakrabarti, H. Rabitz, S. L. Springs and G. L. McLen- 

don, Mutagenic evidence for the optimal control of evolutionary 

dynamics, Phys. Rev. Lett, 100, 258103 (2008). 

SHAW, BARBARA RAMSAY (b.1943) Professor. 

A.B, 1966, Bryn Mawr College; M.S, 1968, University 

of Washington; Ph.D, 1973, University of Washington. 

Postdoctoral Fellowship, 1973-1975, Oregon State University. 

Biochemistry. Structure and function of DNA 

and RNA. Synthesis of modified nucleic acids; boronated 

nucleosides, nucleotides, and DNA. Boranophosp- 

hates as anticancer and antiviral agents, molecular 

probes, and antisense agents. Conformation and molecular 

structure of proteins, nucleic acids, and chromatin us- 

ing NMR; ultracentrifugation; spectroscopy. Structure, 

alkylation and mutagenesis of DNA. TEL: (919) 660- 

1551 FAX: (919) 660-1618 

Web: www.chem.duke.edu/~brs/ 

Email: brshaw@chem.duke.edu 

Ping Li, Zinaida A. Sergueeva, Mikhail Dobrikov and Barbara 

Ramsay Shaw, Nucleoside and Oligonucleoside Boranophosphates: 

Chemistry and Properties, Chem. Rev. (Washing- 

Marcus Cheek and Mikhail Dobrikov, Boranophosphate siR- 

NA-aptamer chimeras for tumor-specific downregulation of 

cancer receptors and modulators, Nucleic Acids Symp. Ser, 

655-656 (2008). 

X. Li, Effect of incorporation of deoxynucleotide boranotriphosphate 

on rnase H cleavage by viral reverse transcrip- 

tases. (M) 

C. Wennefors, -PBorano ddNTP analogs: Substrate/in- 

hibitory properties for kinases and polymerases and inhibition 

of wild type and drug resistant HIV replication. (D) 

H. Liu, Boranophosphate nucleotides: Synthesis, chemical 

and substrate properties. (D) 

L. Du, From -p-borano dntps to boranophosphate DNA: 

Enzymatic synthesis, biophysical properties, and efforts to 

target 3’ polypurine tract of human immunodeficiency virus. 

(D) 

Y. Zhang, Syntheses and properties of nucleosides borano- 

phosphate. (D) 

SIMON, JOHN DOUGLAS (b.1957) George B. Geller 

Professor of Chemistry, and Vice Provost for Academic 

Affairs. B.A, 1979, Williams College; M.A, 1981, 

Harvard University; Ph.D, 1983, Harvard University. 

Postdoctoral Fellow, 1983-1985, University of California, 

Los Angeles. Biophysics/Biophysical Chemistry; 

Physical Chemistry. Photoreactions and structure of melanins 

and ocular lipofuscin, ligand binding to proteins, 

ultrafast spectroscopy, atomic force microscopy of bio- 

logical systems. TEL: (919) 660-0330 FAX: (919) 660- 

1605 

Web: www.chem.duke.edu/~jds 

Email: jsimon@duke.edu 

Weslyn C. Ward, Ziqiang Guan, Fabio A. Zucca, Alberto 

Albertini, Reza Korestani, Luigi Zecca, Christian R. Raetz 

and John D. Simon, Quantification of dolichols and the identification 

of dolichoic acid in the substantia nigra of the human 

brain, Journal of Lipid Research, 48, 1457 – 1462 

(2007). 

Lian Hong and John D. Simon, Current understanding of 

the binding sites, capacity, affinity, and biological significance 

of metals in melanin, Journal of Physical Chemistry B, 

111, 7938-7947 (2007). 

Jacob Garguilo, Lian Hong, Glenn S. Edwards, Robert J. 

Nemanich and John D. Simon, The surface oxidation potential 

of eumelanosomes measured by free electron laser photoelectron 

emission microscopy, Photochemistry and Photobiology, 

83, 692-697 (2007). 

William D. Bush and John D. Simon, Quantification of 

Ca2+ binding to melanin supports the hypothesis that melanosomes 

serve a functional role in regulating calcium ho- 

meostasis, Pigment Cell Research, 20, 134-139 (2007). 

Weslyn C. Ward and John D. Simon, The differing embryonic 

origins of retinal and uveal – iris/ciliary body, choroid – 

melanosomes is mirrored by their phospholipid composition, 

Pigment Cell Research, 20, 61-69 (2007). 

D. Fu, T. Ye, T. E. Matthews, J. Grichnik, L. Hong, J. D. 

Simon and W. S. Warren, Probing skin pigmentation changes 

with transient absorption imaging of eumelanin and pheomelanin, 

J. Biomed. Opt, 13, 054036 (2008). 

D. Sulzer, E. Mosharov, Z. Talloczy, F. A. Zucca, J. D. Si- 

mon and L. Zecca, Neuronal pigmented autophagic vacuoles: 

Lipofuscin, neuromelanin, and ceroid as macroautophagic responses 

during aging and disease, J. Neurochem, 106, 24-36 

(2008). 

J. D. Simon, L. Hong and D. N. Peles, Insights into melanosomes 

and melanin from some interesting spatial and temporal 

properties, J. Phys. Chem. B, 112, 13201-13217 (2008). 

L. Q. Hatcher, L. Hong, W. D. Bush, T. Carducci and J. D. 

Simon, Quantification of the binding constant of copper(II) 

to the amyloid-beta peptide, J. Phys. Chem. B, 112, 8160- 

8164 (2008). 

T. Ye, A. Pawlak, T. Sarna and J. D. Simon, Different molecular 

constituents in pheomelanin are responsible for emission, 

transient absorption and oxygen photoconsumption, 

Photochem. Photobiol, 84, 437-443 (2008). 

J. D. Simon, Introduction to the symposium-in-print on 

melanins, Photochem. Photobiol, 84, 537-538 (2008). 

L. Q. Hatcher and J. D. Simon, Ultra-low temperature oxi- 

dation of 5,6-dihydroxyindole: A novel approach to study 

synthetic melanogenesis, Photochem. Photobiol, 84, 608-612 

(2008). 

MACPHAIL, RICHARD ALLYN (b.1953) Assoton, 

DC, U. S.), 107, 4746-4796 (2007). 

Barbara Ramsay Shaw, Versatility of borane nucleic acids 

D. N. Hu, J. D. Simon and T. Sarna, Role of ocular melanin 

in ophthalmic physiology and pathology, Photochem. 

ciate Professor. B.A, 1977, Oberlin College; Ph.D, 1981, 

mimics for coding, decoding and modulating genetic infor- Photobiol, 84, 639-644 (2008). 

University of California, Berkeley. Postdoctoral Fellow- mation, Nucleic Acids Symp. Ser, 117 (2007). S. Guo, L. Hong, B. B. Akhremitchev and J. D. Simon, 

ship, 1981-1984, University of California, Los Angeles. Hongyan Liu, Syed N. Hashmi and Barbara Ramsay Shaw, Surface elastic properties of human retinal pigment epitheli- 

Chemistry Education; Physical Chemistry. Vibrational Synthesis of 9-Fluorenemethyl Boranophospho- um melanosomes, Photochem. Photobiol, 84, 671-678 

spectroscopy and molecular dynamics in condensed nodiphosphate Via an H-Phosphonate Approach, Nucleo- (2008). 

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 

interactions; high resolution stimulated Shoeb I. Khan and Barbara Ramsay Shaw, Efficient Syn- rinsky and J. D. Simon, Quantification of naturally occurring

4 DUKE 

pyrrole acids in melanosomes, Photochem. Photobiol, 84, Maxim P. Nikiforov, Ulrich Zerweck, Peter Milde, Chris- lar imaging and analysis using SERS-active nanoparticles, 

700-705 (2008). tian Loppacher, Tae-Hong Park, H. Tetsuo Uyeda, Michael J. Nanotechnol. Biol. Med, 28/1-28/15 (2007). 

J. D. Simon and M. Rózanowska, Perspectives on the Therien, Lukas Eng and Dawn Bonnell, The Effect of Molec- Fei Yan and Tuan Vo-Dinh, Methods and applications of 

structure and function of melanin, Pigment Cell Melanoma 

Res, 21, 346-347 (2008). 

L. Zecca, C. Bellei, P. Costi, A. Albertini, E. Monzani, L. 

Casella, M. Gallorini, L. Bergamaschi, A. Moscatelli, N. J. 

Turro, M. Eisner, P. R. Crippa, S. Ito, K. Wakamatsu, W. D. 

Bush, W. C. Ward, J. D. Simon and F. A. Zucca, New melanic 

pigments in the human brain that accumulate in aging and 

block environmental toxic metals, Proc. Natl. Acad. Sci. 

USA, 105, 17567-17572 (2008). 

ular Orientation on the Potential of Porphyrin-Metal Contacts, 

Nano Lett, 8, 110-113 (2008). 

Youn K. Kang, Pravas Deria, Patrick J. Carroll and Michael 

J. Therien, Synthesis of Water-Soluble Poly(p-phenyleneethynylene) 

in Neat Water under Aerobic Conditions via 

Suzuki-Miyaura Polycondensation Using a Diborylethyne 

Synthon, Org. Lett, 10, 1341-1344 (2008). 

TOONE, ERIC JOHN (b.1960) Professor of Chemismetallic 

nanoshells in biology and medicine, Nanotechnol. 

Biol. Med, 30/1-30/11, 1 plate (2007). 

Paul M. Kasili and Tuan Vo-Dinh, Monitoring apoptosis 

and anticancer drug activity in single cells using nanosensors, 

Nanotechnol. Biol. Med, 33/1-33/13 (2007). 

Atul M. Doke, Tuan Vo-Dinh and Ajit Sadana, A fractal 

analysis of binding and dissociation kinetics of glucose and 

related analytes on biosensor surfaces at the nanoscale level, 

Nanotechnol. Biol. Med, 35/1-35/16 (2007). 

D. Bush, Biophysical studies of melanins and amyloid-beta 

peptides. (D) 

W. Ward, Molecular analyses of melanins and neuromelanins. 

(D) 

THERIEN, MICHAEL J. (b.1960) Professor. B.S, 

1982, St. Andrews University, Fife, Scotland; Ph.D, 

1987, University of California, San Diego. NIH Postdoc- 

toral Research Fellow, 1987-1990, California Institute of 

Technology. Biophysics/Biophysical Chemistry; Physical 

Chemistry. Synthesis of compounds, supramolecular as- 

semblies, and electronic materials with unusual groundand 

excited-state characteristics; experimental and theoretical 

aspects of charge transfer reactions and ultrafast 

electron transfer processes; polarizable and hyperpolariztry, 

Professor of Biochemistry. B.S, 1983, University of 

Guelph; M.S, 1985, University of Toronto; Ph.D, 1988, 

University of Toronto. Postdoctoral Fellow, 1988-1990, 

Harvard University. Bioorganic Chemistry; Chemical 

Biology. Researching relationships between structure and 

activity in the context of biology. Currently active programs 

exist in biocatalysis/applied enzymology, ligand 

binding and the activity of water, and the synthesis of 

novel donors of nitric oxide. The study of these problems 

makes use of synthetic organic chemistry, traditional en- 

zymology, isothermal titration microcalorimetry, and the 

techniques of directed evolution. TEL: (919) 681-3484 

FAX: (919) 668-5483 

Web: fds.duke.edu/db/aas/Chemistry/faculty/eric.toone 

Email: toone@chem.duke.edu 

K. Matsuoka, Y. Goshu, Y. Takezawa, T. Mori, J. I. Saka- 

Molly K. Gregas, Fei Yan, Jonathan Scaffidi, Hsin-Neng 

Wang, Christopher Khoury, Yan Zhang and Tuan Vo-Dinh, 

Tracking SERS-active nanoprobe intracellular uptake for 

chemical and biological sensing, Proc. SPIE-Int. Soc. Opt. 

Eng, 6755, 67550H/1-67550H/11 (2007). 

Dimitra N. Stratis-Cullum, Guy D. Griffin, Joel Mobley 

and Tuan Vo-Dinh, Intensified biochip system using chemi- 

luminescence for the detection of Bacillus globigii spores, 

Anal. Bioanal. Chem, 391, 1655-1660 (2008). 

Fei Yan, Yan Zhang, Hsiang-kuo Yuan, Molly K. Gregas 

and Tuan Vo-Dinh, Apoferritin protein cages: a novel drug 

nanocarrier for photodynamic therapy, Chem. Commun. 

(Cambridge, U. K.), 4579-4581 (2008). 

Tuan Vo-Dinh, Nanobiosensing using plasmonic nano- 

probes, IEEE J. Sel. Top. Quantum Electron, 14, 198-205 

(2008). 

Christopher G. Khoury and Tuan Vo-Dinh, Gold Nanostars 

able chromophores; molecular electronics; optical limit- 

moto, A. Yamada, T. Onaga, T. Koyama, K. Hatano, P. W. For Surface-Enhanced Raman Scattering: Synthesis, Charac- 

ing; electrooptic and photonic materials; conducting 

polymers; new platforms for in vivo optical imaging. 

TEL: (919) 660-1500 FAX: (919) 660-1605 

Web: fds.duke.edu/db/aas/Chemistry/faculty/michael. 

therien 

Email: michael.therien@duke.edu 

Natalie A. Christian, Michael C. Milone, Shraddha S. Ranka, 

Guizhi Li, Paul R. Frail, Kevin P. Davis, Frank S. Bates, 

Michael J. Therien, P. Peter Ghoroghchian, Carl H. June and 

Daniel A. Hammer, Tat-Functionalized Near-Infrared Emissive 

Polymersomes for Dendritic Cell Labeling, Bioconjugate 

Chem, 18, 31-40 (2007). 

P. Peter Ghoroghchian, Paul R. Frail, Guizhi Li, John A. 

Zupancich, Frank S. Bates, Daniel A. Hammer and Michael 

J. Therien, Controlling Bulk Optical Properties of Emissive 

Polymersomes through Intramembranous Polymer-Fluorophore 

Interactions, Chem. Mater, 19, 1309-1318 (2007). 

Paul R. Frail, Kimihiro Susumu, Michael Huynh, Jennie 

Fong, J. M. Kikkawa and Michael J. Therien, Modulation of 

Dark Conductivity over a 1 × 10 

Snyder, E. J. Toone and D. Terunuma, Practical synthesis of 

fully protected globotriaose and its glycopolymers, Carbohydrate 

Polymers, 69, 326-335 (2007). 

A. Shestopalov, R. L. Clark and E. J. Toone, Inkless Microcontact 

printing on self-assembled monolayers of Fmocprotected 

aminothiols, J. Am. Chem. Soc, 129, 13818-13819 

(2007). 

P. W. Snyder, M. S. Johannes, B. N. Vogen, R. L. Clark 

and E. J. Toone, Biocatalytic micro-contact printing, J. Org. 

Chem, 72, 7459 -7461 (2007). 

M. J. Walters and E. J. Toone, Pyruvate aldolases in chiral 

carbon-carbon bond formation, Nature: Methods, 2, 1825- 

1830 (2007). 

P. W. Snyder, G. Lee, P. E. Marszalek, L. Clark and E. J. 

Toone, Quantitative determination of analytes by force microscopy, 

Proc. Natl. Acad. Sci. USA, 104, 2579-2584 

(2007). 

M. Cheriyan, E. J. Toone and C. A. Fierke, Mutagenesis of 

the phosphate binding pocket of KDPG aldolase enhances selectivity 

for hydrophobic substrates, Protein Science, 16, 

terization and Optimization, J. Phys. Chem. C, 112, 18849- 

18859 (2008). 

Quan Liu, Stephen Norton and Tuan Vo-Dinh, Modeling 

of amplitude and exit location variations of light propagation 

under ultrasonic modulation, Proc. SPIE, 6856, 68561Q/1- 

68561Q/12 (2008). 

Anuj Dhawan, Yan Zhang, Fei Yan, Michael Gerhold and 

Tuan Vo-Dinh, Nano-engineered surface-enhanced Raman 

scattering (SERS) substrates with patterned structures on the 

distal end of optical fibers, Proc. SPIE, 6869, 68690G/1- 

68690G/10 (2008). 

Stephen J. Norton, Anuj Dhawan, Michael D. Gerhold and 

Tuan Vo-Dinh, Theoretical modeling of plasmon resonances: 

effect of aspect ratio in spheroidal nanoshells, Proc. SPIE, 

6869, 68690Y/1-68690Y/12 (2008). 

Michael Gerhold, Anuj Dhawan and Tuan Vo-Dinh, Geometry-dependent 

plasmon resonances of metallic nanostructures 

for enhancement of localized electromagnetic fields 

around the nanostructures, Proc. SPIE, 6902, 690208/1- 

-12 to 1 × 10-5 S/cm Range 

Through Ancillary Group Modification in Amorphous Solids 

of Ethyne-Bridged (Porphinato)zinc(II) Oligomers, Chem. 

Mater, 19, 6062-6064 (2007). 

Gretchen M. Bender, Andreas Lehmann, Hongling Zou, 

Hong Cheng, H. Christopher Fry, Don Engel, Michael J. 

Therien, J. Kent Blasie, Heinrich Roder, Jeffrey G. Saven 

and William F. DeGrado, De Novo Design of a Single-Chain 

Diphenylporphyrin Metalloprotein, J. Am. Chem. Soc, 129, 

10732-10740 (2007). 

Timothy V. Duncan, Tomoya Ishizuka and Michael J. 

Therien, Molecular Engineering of Intensely Near-Infrared 

Absorbing Excited States in Highly Conjugated Oligo(porphinato)zinc-(Polypyridyl)metal(II) 

Supermolecules, J. Am. 

Chem. Soc, 129, 9691-9703 (2007). 

Youn K. Kang, Timothy V. Duncan and Michael J. Therien, 

Temperature-Dependent Mechanistic Transition for Photoinduced 

Electron Transfer Modulated by Excited-State 

Vibrational Relaxation Dynamics, J. Phys. Chem. B, 111, 

6829-6838 (2007). 

Tae-Hong Park and Michael J. Therien, Carbodithioate- 

Terminated Oligo(phenyleneethynylene)s: Synthesis and 

Surface Functionalization of Gold Nanoparticles, Org. Lett, 

9, 2779-2782 (2007). 

Ulas Sunar, P. Peter Ghoroghchian, Xavier Intes, Michael 

2368-2377 (2007). 

M. J. Walters, V. Srikannathasan, A. R. McEwan, J. H. 

Naismith, C. A. Fierke and E. J. Toone, Characterization and 

crystal structure of Escherichia KDPGal aldolase, Bioorg. 

Med. Chem, 16, 710-720 (2008). 

T. S. Lai, Y. Liu, T. Tucker, K. R. Daniel, D. C. Sane, E. J. 

Toone, J. R. Burke, W. J. Strittmatter and C. S. Greenberg, 

Identification of chemical inhibitors to human tissue transglutamase 

by screening existing drug libraries, Chemistry & 

Biology, 15, 969-978 (2008). 

A. Luteran, Towards the molecular basis of affinity in monovalent 

and multivalent protein carbohydrate systems. (D) 

C. Causey, Expanding the synthetic utility of KDPG aldolase. 

(D) 

J. A. Parise, Jr, Investigations of molecular interactions at 

the chemistry-biology interface: The design of interfacial 

biomaterials and the modulation of galectin-3 aggregation 

with multivalent saccharide ligands. (D) 

M. Walters, Expanding the synthetic utility of KDPG aldolase. 

(D) 

VO-DINH, TUAN Professor of Biomedical Engineering. 

B.S, 1971, Swiss Federal Institute of Technology- 

690208/12 (2008). 

Tuan Vo-Dinh, Nanosensing at the single cell level, Spectrochim. 

Acta, Part B, 63B, 95-103 (2008). 

WARREN, WARREN S. James B. Duke Professor 

and Chairman. A.B, 1977, Harvard University; Ph.D, 

1980, University of California, Berkeley. Postdoctoral 

Fellow, 1981-1982, California Institute of Technology. 

Physical Chemistry; Theoretical Chemistry. Design and 

application of what might best be called novel pulsed 

techniques, using controlled radiation fields to alter dynamics. 

Chemical physics, ultrafast laser spectroscopy or 

nuclear magnetic resonance. It generally involves an intimate 

mixture of theory and experiment: recent publica- 

tions are roughly an equal mix of pencil- and-paper theory, 

computer calculations with our workstations, and ex- 

periments. Collaborations also play an important role, 

particularly for medical applications. TEL: (919) 660- 

1604 FAX: (919) 660-1605 

Web: fds.duke.edu/db/aas/Chemistry/faculty/warren. 

warren 

Email: warren.warren@duke.edu 

Dan Fu, Tong Ye, Thomas E. Matthews, Gunay Yurtsever 

J. Therien, Daniel A. Hammer and Arjun G. Yodh, Pharmacokinetic 

assessment of a polymersome-based molecular beacon 

by in vivo fluorescence monitoring, Proc. SPIE-Int. Soc. 

Opt. Eng, 6434, 64342I/1-64342I/5 (2007). 

Timothy V. Duncan, Kai Song, Sheng-Ting Hung, Ivan 

Miloradovic, Animesh Nayak, Andre Persoons, Thierry Verbiest, 

Michael J. Therien and Koen Clays, Molecular symmetry 

and solution-phase structure interrogated by hyper-rayleigh 

depolarization measurements: elaborating highly hyperpolarizable 

D2-symmetric chromophores, Angew. Chem., Int. 

Ed, 47, 2978-2981 (2008). 

Karen A. McAllister, Hongling Zou, Frank V. Cochran, 

EPF; Ph.D, 1975, Swiss Federal Institute of Technology- 

ETH. Biomedical Engineering. Dr. Tuan Vo-Dinh’s re- 

search activities and interests involve biophotonics, laser-excited 

luminescence spectroscopy, room temperature 

phosphorimetry, synchronous luminescence spectroscopy, 

surface-enhanced Raman spectroscopy, field 

environmental instrumentation, fiberoptics sensors, nanosensors, 

biosensors and biochips for the protection of 

the environment and the improvement of human health. 

TEL: (919) 660-5598 FAX: (919) 660-1605 

Web: www.vodinh.pratt.duke.edu/ 

and Warren S. Warren, Two-color, two-photon, and excitedstate 

absorption microscopy, J. Biomed. Opt, 12, 054004/1- 

054004/8 (2007). 

Chunqiang Li, Wolfgang Wagner, Maria Ciocca and War- 

ren S. Warren, Multiphoton femtosecond phase-coherent 

two-dimensional electronic spectroscopy, J. Chem. Phys, 

126, 164307/1-164307/6 (2007). 

Rosa T. Branca, Gigi Galiana and Warren S. Warren, Sig- 

nal enhancement in CRAZED experiments, J. Magn. Reson, 

187, 38-43 (2007). 

Warren S. Warren, Martin C. Fischer and Tong Ye, Novel 

nonlinear contrast improves deep-tissue microscopy, Laser 

Gretchen M. Bender, Alessandro Senes, H. Christopher Fry, Email: tuan.vodinh@duke.edu 

Focus World, 43, 99-103 (2007). 

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 

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 

Grado, Using -Helical Coiled-Coils to Design Nanostruc- Musundi B. Wabuyele and Tuan Vo-Dinh, Nanoimaging and Warren S. Warren, Magnetic resonance microscopic imtured 

Metalloporphyrin Arrays, J. Am. Chem. Soc, 130, of biomolecules using near-field scanning optical microsco- aging based on high-order intermolecular multiple-quantum 

11921-11927 (2008). py, Nanotechnol. Biol. Med, 12/1-12/13 (2007). coherences, Magn. Reson. Imaging, 25, 626-633 (2007). 

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, 

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 

Dynamics of Nanoscale Near-Infrared Emissive level, Nanotechnol. Biol. Med, 16/1-16/24 (2007). or excited-state absorption imaging of melanins, Proc. SPIE- 

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). 

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. 

Structure and Dynamics of an Extended Conjugated NLO Pierre M. Viallet and Tuan Vo-Dinh, Fluorescence study Simon and W. S. Warren, Probing skin pigmentation changes 

Chromophore within an Amphiphilic 4-Helix Bundle Peptide of protein 3D subdomains at the nanoscale level, Nanotech- with transient absorption imaging of eumelanin and pheomeby 

Molecular Dynamics Simulation, J. Phys. Chem. B, 112, nol. Biol. Med, 25/1-25/24 (2007). lanin, JBiomedOpt, 13, 054036 (2008). 

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-


ren, Label-free in vivo optical imaging of microvasculature 

and oxygenation level, JBiomedOpt, 13, 040503 (2008). 

I. R. Piletic, M. C. Fischer, P. Saminen, G. Yurtsever and 

W. S. Warren, Rapid pulse shaping with homodyne detection 

for measuring nonlinear optical signals, Opt Lett, 33, 1482- 

1484 (2008). 

M. C. Fischer, H. C. Liu, I. R. Piletic, Y. Escobedo-Lozoya, 

R. Yasuda and W. S. Warren, Self-phase modulation signatures 

of neuronal activity, Opt Lett, 33, 219-221 (2008). 

M. C. Fischer, H. C. Liu, I. R. Piletic and W. S. Warren, 

and dynamics; biophysics and biochemistry; nanophy- 

sics. TEL: (919) 660-1562 FAX: (919) 660-1605 

Web: www.chem.duke.edu/~yang/ 

Email: weitao.yang@duke.edu 

Wei Wang, Juan Qiao, Liduo Wang, Lian Duan, Deqiang 

Zhang, Weitao Yang and Yong Qiu, Synthesis, Structures, 

and Optical Properties of Cadmium Iodide/Phenethylamine 

Hybrid Materials with Controlled Structures and Emissions, 

Inorg. Chem. (Washington, DC, U. S.), 46, 10252-10260 

solution and enzymes: Sequential sampling and optimization 

on the potential of mean force surface, J. Chem. Phys, 128, 

034105/1-034105/18 (2008). 

Dequan Xiao, Weitao Yang and David N. Beratan, Inverse 

molecular design in a tight-binding framework, J. Chem. 

Phys, 129, 044106/1-044106/8 (2008). 

Kazuhiro Fujimoto and Weitao Yang, Density-fragment in- 

teraction approach for quantum-mechanical/molecular-mechanical 

calculations with application to the excited states of 

a Mg2+ Simultaneous self-phase modulation and two-photon absorption 

measurement by a spectral homodyne Z-scan method, 

Opt. Express, 16, 4192-4205 (2008). 

Tong Ye, Dan Fu, Thomas E. Matthews, Lian Hong, John 

D. Simon and Warren S. Warren, Two-photon absorption and 

transient photothermal imaging of pigments in tissues, Proc. 

SPIE, 6842, 684206/1-684206/10 (2008). 

Dan Fu, Thomas E. Matthews, Tong Ye and Warren S. 

Warren, Label free high resolution in vivo optical imaging of 

microvessels, Proc. SPIE, 6860, 68601Q/1-68601Q/8 (2008). 

G. Galiana, R. T. Branca, E. R. Jenista and W. S. Warren, 

Accurate temperature imaging based on intermolecular coherences 

in magnetic resonance, Science, 322, 421-424 

(2008). 

J. Song, Enhancing intermolecular zero quantum magnetic 

resonance signals by spin locking. (M) 

WIDENHOEFER, ROSS ANDREW (b.1967) Professor. 

B.A, 1989, Gustavus Adolphus College; Ph.D, 

1994, University of Wisconsin-Madison. National Cancer 

Institutes Postdoctoral Trainee, 1995-1997, M.I.T. 

Organic Chemistry; Organometallic Chemistry. Interested 

in the development and mechanistic investigation of 

new organotransition metal-catalyzed transformations for 

application to organic synthesis. We are currently involved 

in two areas of research. One area is the cycloisomerization 

and cyclization/hydrosilylation of 1,6-dienes 

and related substrates catalyzed by cationic late 

transition metal complexes. A second area is the palladium-catalyzed 

addition of stabilized carbon nucleophiles 

to unactivated olefins. TEL: (919) 660-1533 FAX: (919) 

660-1605 

Web: www.chem.duke.edu/research/widenhoefer/ 

widenhoefer.html 

Email: rwidenho@chem.duke.edu 

Z. Zhang and R. A. Widenhoefer, Gold(I)-catalyzed intramolecular 

asymmetric hydroalkoxylation of allenes, Angew. 

Chem, 119, 287-289 (2007). 

C. Liu, C. F. Bender, X. Han and R. A. Widenhoefer, Platinum-catalyzed 

hydrofunctionalization of unactivated alkenes 

with carbon, nitrogen, and oxygen nucleophiles, Chem. Commun, 

3607-3618 (2007). 

Z. Zhang, C. F. Bender and R. A. Widenhoefer, Gold(I)catalyzed 

dynamic kinetic enantioselective intramolecular 

hydroamination of allenes, J. Am. Chem. Soc, 129, 14148- 

14149 (2007). 

C. Liu and R. A. Widenhoefer, Gold(I)-Catalyzed Intramolecular 

Enantioselective Hydroarylation of Allenes with Indoles, 

Org. Lett, 9, 1935-1938 (2007). 

Z. Zhang, C. F. Bender and R. A. Widenhoefer, Gold(I)catalyzed 

enantioselective hydroamination of n-allenyl carbamates, 

Org. Lett, 9, 2887-2889 (2007). 

X. Han and R. A Widenhoefer, Palladium-mediated cyclization 

of 6-methyl-1-phenyl-6-hepten-2-one to form 3-benzyltoluene: 

carbonyl activation by a neutral palladium(II) 

complex, Organometallics, 26, 4061-4065 (2007). 

C. F. Bender and R. A. Widenhoefer, Gold(I)-catalyzed intramolecular 

hydroamination of unactivated C=C bonds with 

alkyl ammonium salts, Chem. Commun, 2741-2743 (2008). 

R. A. Widenhoefer, Recent developments in enantioselective 

gold(I) catalysis, Chem. Eur. J, 14, 5382-5391 (2008). 

Z. Zhang and R. A. Widenhoefer, Regio- and stereoselective 

synthesis of alkyl allylic ethers via gold(I)-catalyzed intermolecular 

hydroalkoxylation of allenes with alcohols, 

Org. Lett, 10, 2079-2081 (2008). 

R. E. Kinder, Z. Zhang and R. A. Widenhoefer, Intermolecular 

hydroamination of allenes with n-unsubstituted carbamates 

catalyzed by a gold(I) n-heterocyclic carbene complex, 

Org. Lett, 10, 3157-3159 (2008). 

C. F. Bender, W. B. Hudson and R. A. Widenhoefer, Steri- 

cally hindered mono(phosphines) as supporting ligands for 

the platinum-catalyzed hydroamination of amino alkenes, 

Organometallics, 27, 2356-2358 (2008). 

(2007). 

Aron J. Cohen, Paula Mori-Sanchez and Weitao Yang, Assessment 

and formal properties of exchange-correlation functionals 

constructed from the adiabatic connection, J. Chem. 

Phys, 127, 034101/1-034101/14 (2007). 

Rui Liu, San-Huang Ke, Weitao Yang and Harold U. Bar- 

anger, Cobaltocene as a spin filter, J. Chem. Phys, 127, 

141104/1-141104/4 (2007). 

San-Huang Ke, Harold U. Baranger and Weitao Yang, 

Electron transport through single conjugated organic mole- 

cules: Basis set effects in ab initio calculations, J. Chem. 

Phys, 127, 144107/1-144107/6 (2007). 

Steven K. Burger and Weitao Yang, Sequential quadratic 

programming method for determining the minimum energy 

path, J. Chem. Phys, 127, 164107/1-164107/7 (2007). 

Felipe A. Bulat, Tim Heaton-Burgess, Aron J. Cohen and 

Weitao Yang, Optimized effective potentials from electron 

densities in finite basis sets, J. Chem. Phys, 127, 174101/1- 

174101/9 (2007). 

Aron J. Cohen, Paula Mori-Sanchez and Weitao Yang, Development 

of exchange-correlation functionals with minimal 

many-electron self-interaction error, J. Chem. Phys, 126, 

191109/1-191109/5 (2007). 


Role of the exchange-correlation potential in ab initio electron 

transport calculations, J. Chem. Phys, 126, 201102/1- 

201102/4 (2007). 

Hao Hu, Zhenyu Lu and Weitao Yang, Fitting Molecular 

Electrostatic Potentials from Quantum Mechanical Calcula- 

tions, J. Chem. Theory Comput, 3, 1004-1013 (2007). 

Hao Hu, Zhenyu Lu and Weitao Yang, QM/MM Minimum 

Free-Energy Path: Methodology and Application to Triosephosphate 

Isomerase, J. Chem. Theory Comput, 3, 390-406 

(2007). 

Shahar Keinan, Xiangqian Hu, David N. Beratan and Weitao 

Yang, Designing Molecules with Optimal Properties Using 

the Linear Combination of Atomic Potentials Approach 

in an AM1 Semiempirical Framework, J. Phys. Chem. A, 

111, 176-181 (2007). 

Hao Hu, Zhenyu Lu, Marcus Elstner, Jan Hermans and 

Weitao Yang, Simulating Water with the Self-Consistent- 

Charge Density Functional Tight Binding Method: From Molecular 

Clusters to the Liquid State, J. Phys. Chem. A, 111, 

5685-5691 (2007). 

Takumi Hori, Hideaki Takahashi, Shin-ichi Furukawa, Masayoshi 

Nakano and Weitao Yang, Computational Study on 

the Relative Acidity of Acetic Acid by the QM/MM Method 

Combined with the Theory of Energy Representation, J. 

Phys. Chem. B, 111, 581-588 (2007). 

Paula Mori-Sanchez, Aron J. Cohen and Weitao Yang, Localization 

and delocalization errors in density functional 

theory and implications for band-gap prediction, Los Alamos 

Natl. Lab., Prepr. Arch., Condens. Matter, 1-4 (2007). 

Aron J. Cohen, Paula Mori-Sanchez and Weitao Yang, 

Fractional charge perspective on the band-gap in density- 

functional theory, Los Alamos Natl. Lab., Prepr. Arch., Condens. 

Matter, 1-5 (2007). 


Electron transport through single conjugated organic mole- 

cules: basis set effects in ab initio calculations, Los Alamos 

Natl. Lab., Prepr. Arch., Condens. Matter, 1-6 (2007). 

Tim Heaton-Burgess, Paul Ayers and Weitao Yang, Spin- 

Potential Functional Formalism for Current-Carrying Noncollinear 

Magnetic Systems, Phys. Rev. Lett, 98, 036403/1- 

036403/4 (2007). 


Contact Transparency of Nanotube-Molecule-Nanotube 

Junctions, Phys. Rev. Lett, 99, 146802/1-146802/4 (2007). 

Tim Heaton-Burgess, Felipe A. Bulat and Weitao Yang, 

Optimized Effective Potentials in Finite Basis Sets, Phys. 

Rev. Lett, 98, 256401/1-256401/4 (2007). 

Hao Hu and Weitao Yang, Free energies of chemical reactions 

in solution and in enzymes with ab initio quantum mechanics/molecular 

mechanics methods, Annu. Rev. Phys. 

Chem, 59, 573-601 (2008). 


Fractional spins and static correlation error in density func- 

-sensitive dye, J. Chem. Phys, 129, 054102/1-054102/ 

10 (2008). 

Tim Heaton-Burgess, Aron J. Cohen, Weitao Yang and Er- 

nest R. Davidson, Size extensivity of the direct optimized ef- 

fective potential method, J. Chem. Phys, 128, 114702/1- 

114702/8 (2008). 


Fractional spins and static correlation error in density functional 

theory, J. Chem. Phys, 129, 121104/1-121104/4 

(2008). 

Xiancheng Zeng, Hao Hu, Xiangqian Hu, Aron J. Cohen 

and Weitao Yang, Ab initio quantum mechanical/molecular 

mechanical simulation of electron transfer process: Fractional 

electron approach, J. Chem. Phys, 128, 124510/1-124510/ 

10 (2008). 

Jerry M. Parks, Hao Hu, Aron J. Cohen and Weitao Yang, 

A pseudobond parametrization for improved electrostatics in 

quantum mechanical/molecular mechanical simulations of 

enzymes, J. Chem. Phys, 129, 154106/1-154106/6 (2008). 

D. Balamurugan, Weitao Yang and David N. Beratan, 

Exploring chemical space with discrete, gradient, and hybrid 

optimization methods, J. Chem. Phys, 129, 174105/1- 

174105/9 (2008). 

Jerry M. Parks, Rama K. Kondru, Hao Hu, David N. Beratan 

and Weitao Yang, Hepatitis C Virus NS5B Polymerase: 

QM/MM Calculations Show the Important Role of the Inter- 

nal Energy in Ligand Binding, J. Phys. Chem. B, 112, 3168- 

3176 (2008). 

Steven K. Burger and Weitao Yang, Linear-scaling quantum 

calculations using non-orthogonal localized molecular 

orbitals, J. Phys.: Condens. Matter, 20, 294209/1-294209/4 

(2008). 

Zi Li, Chong-Yu Wang, Xu Zhang, San-Huang Ke and 

Weitao Yang, Transport properties of an armchair carbon na- 

notube with a double vacancy under stretching, J. Phys.: 

Condens. Matter, 20, 345225/1-345225/6 (2008). 

Dequan Xiao, Felipe A. Bulat, Weitao Yang and David N. 

Beratan, A Donor-Nanotube Paradigm for Nonlinear Optical 

Materials, Nano Lett, 8, 2814-2818 (2008). 

San-Huang Ke, Weitao Yang and Harold U. Baranger, 

Quantum-Interference-Controlled Molecular Electronics, 

Nano Lett, 8, 3257-3261 (2008). 

Shahar Keinan, William D. Paquette, John J. Skoko, David 

N. Beratan, Weitao Yang, Sunita Shinde, Paul A. Johnston, 

John S. Lazo and Peter Wipf, Computational design, synthesis 

and biological evaluation of para-quinone-based inhibi- 

tors for redox regulation of the dual-specificity phosphatase 

Cdc25B, Org. Biomol. Chem, 6, 3256-3263 (2008). 


Fractional charge perspective on the band gap in densityfunctional 

theory, Phys. Rev. B: Condens. Matter Mater. 

Phys, 77, 115123/1-115123/6 (2008). 

Felipe A. Bulat, San-Huang Ke, Weitao Yang and Luise 

Couchman, Lead-molecule coupling effects on the distortiondependent 

conductance of carbon nanotubes, Phys. Rev. B: 

Condens. Matter Mater. Phys, 77, 153401/1-153401/4 

(2008). 

Paula Mori-Sanchez, Aron J. Cohen and Weitao Yang, Localization 

and Delocalization Errors in Density Functional 

Theory and Implications for Band-Gap Prediction, Phys. Rev. 

Lett, 100, 146401/1-146401/4 (2008). 

Aron J. Cohen, Paula Mori-Sanchez and Weitao Yang, Insights 

into Current Limitations of Density Functional Theory, 

Science (Washington, DC, U. S.), 321, 792-794 (2008). 

J. Parks, Simulations of enzymes with molecular dynamics 

and quantum mechanical/ molecular mechanical method. (D) 

S. Burger, Minimum energy and steepest descent path 

algorithms for QM/MM applications. (D) 

C. F. Bender, Gold(I) and Pt(II)-catalyzed hydroamination 

of alkenes and allenes. (D) 

Z. Zhang, Gold(I) and Platinum(II)-catalyzed hydro- 

functionalization of allenes and alkenes with carbon, oxygen, 

and nitrogen nucleophiles. (D) 

tional theory, arXiv.org, e-Print Arch., Condens. Matter, 1-6 

(2008). 

Xiangqian Hu, David N. Beratan and Weitao Yang, A gradient-directed 

Monte Carlo approach to molecular design, 

arXiv.org, e-Print Arch., Phys, 1-26 (2008). 

Hao Hu, Amy Boone and Weitao Yang, Mechanism of 

YANG, WEITAO (b.1961) Philip Handler Professor 

of Chemistry. B.S, 1982, Peking University; Ph.D, 1986, 

University of North Carolina at Chapel Hill. Research 

Associate, 1987, University of North Carolina, Chapel 

Hill; Research Associate, 1988, University of California, 

Berkeley. Computational Chemistry; Theoretical Chemistry. 

Density-functional theory; theoretical methods for 

large systems; electron correlation; chemical reactivity 

OMP Decarboxylation in Orotidine 5’-Monophosphate 

Decarboxylase, J. Am. Chem. Soc, 130, 14493-14503 (2008). 

Zi Li, Chong-Yu Wang, Xu Zhang, San-Huang Ke and 

Weitao Yang, First-principles study for transport properties 

of armchair carbon nanotubes with a double vacancy under 

strain, J. Appl. Phys, 103, 113714/1-113714/6 (2008). 

Hao Hu, Zhenyu Lu, Jerry M. Parks, Steven K. Burger and 

Weitao Yang, Quantum mechanics/molecular mechanics 

minimum free-energy path for accurate reaction energetics in

DUKE UNIVERSITY - ACS Directory of Graduate Research

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