Faculty Profiles

David N. Beratan
R.J. Reynolds Distinguished Professor of Chemistry
Office: 
5311 French Science Center, Durham, NC 27708
Phone: 
(919) 660-1526
Fax: 
(919 660-1605

Overview

Education:

Ph.D., California Institute of Technology 1986

B.S., Duke University 1980

Research Areas:
Theoretical, Physical, Biomolecular Structure and Function, Biological, Education, Inorganic, Nanoscience and Materials

Keinan, Shahar, et al. “Molecular design of porphyrin-based nonlinear optical materials.The Journal of Physical Chemistry. A, vol. 112, no. 47, Nov. 2008, pp. 12203–07. Epmc, doi:10.1021/jp806351d. Full Text

Balamurugan, D., et al. “Exploring chemical space with discrete, gradient, and hybrid optimization methods.The Journal of Chemical Physics, vol. 129, no. 17, Nov. 2008, p. 174105. Epmc, doi:10.1063/1.2987711. Full Text

Balabin, Ilya A., et al. “Persistence of structure over fluctuations in biological electron-transfer reactions.Physical Review Letters, vol. 101, no. 15, Oct. 2008, p. 158102. Epmc, doi:10.1103/physrevlett.101.158102. Full Text

He, Wei, et al. “Solution structure of a peptide nucleic acid duplex from NMR data: features and limitations.Journal of the American Chemical Society, vol. 130, no. 40, Oct. 2008, pp. 13264–73. Epmc, doi:10.1021/ja800652h. Full Text

Hatcher, Elizabeth, et al. “PNA versus DNA: effects of structural fluctuations on electronic structure and hole-transport mechanisms.Journal of the American Chemical Society, vol. 130, no. 35, Sept. 2008, pp. 11752–61. Epmc, doi:10.1021/ja802541e. Full Text

Keinan, Shahar, et al. “Computational design, synthesis and biological evaluation of para-quinone-based inhibitors for redox regulation of the dual-specificity phosphatase Cdc25B.Organic & Biomolecular Chemistry, vol. 6, no. 18, Sept. 2008, pp. 3256–63. Epmc, doi:10.1039/b806712k. Full Text

Xiao, Dequan, et al. “A donor-nanotube paradigm for nonlinear optical materials.Nano Letters, vol. 8, no. 9, Sept. 2008, pp. 2814–18. Epmc, doi:10.1021/nl801388z. Full Text

Hu, Xiangqian, et al. “A gradient-directed Monte Carlo approach to molecular design.The Journal of Chemical Physics, vol. 129, no. 6, Aug. 2008, p. 064102. Epmc, doi:10.1063/1.2958255. Full Text

Xiao, Dequan, et al. “Inverse molecular design in a tight-binding framework.The Journal of Chemical Physics, vol. 129, no. 4, July 2008, p. 044106. Epmc, doi:10.1063/1.2955756. Full Text

Parks, Jerry M., et al. “Hepatitis C virus NS5B polymerase: QM/MM calculations show the important role of the internal energy in ligand binding.The Journal of Physical Chemistry. B, vol. 112, no. 10, Mar. 2008, pp. 3168–76. Epmc, doi:10.1021/jp076885j. Full Text

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