Faculty Profiles

Weitao Yang
Philip Handler Distinguished Professor of Chemistry
5310 French Family Science Center, Durham, NC 27708
(919) 660-1562
(919) 660-1605



Ph.D., University of North Carolina - Chapel Hill 1986

B.S., Peking University (China) 1982

Research Areas:
Theoretical, Physical

Hu, X., et al. “Emergent strategies for inverse molecular design.” Science in China, Series B: Chemistry, vol. 52, no. 11, Nov. 2009, pp. 1769–76. Scopus, doi:10.1007/s11426-009-0260-3. Full Text

Hu, Xiangqian, et al. “A gradient-directed Monte Carlo method for global optimization in a discrete space: application to protein sequence design and folding.The Journal of Chemical Physics, vol. 131, no. 15, Oct. 2009, p. 154117. Epmc, doi:10.1063/1.3236834. Full Text

Yang, Weitao. “Free energies and mechanisms of chemical reactions in enzymes and in solution with QMMM minimum free energy path.” Abstracts of Papers of the American Chemical Society, vol. 238, AMER CHEMICAL SOC, Aug. 2009.

Balabin, Ilya A., et al. “Modeling allosteric regulation in GPCRs: Toward rational structure-based drug design.” Abstracts of Papers of the American Chemical Society, vol. 238, AMER CHEMICAL SOC, Aug. 2009.

Balabin, Ilya A., et al. “Coarse-grained modeling of allosteric regulation in protein receptors.Proceedings of the National Academy of Sciences of the United States of America, vol. 106, no. 34, Aug. 2009, pp. 14253–58. Epmc, doi:10.1073/pnas.0901811106. Full Text

Kasper, Amanda C., et al. “Analysis of HIF-1 inhibition by manassantin A and analogues with modified tetrahydrofuran configurations.Bioorg Med Chem Lett, vol. 19, no. 14, July 2009, pp. 3783–86. Pubmed, doi:10.1016/j.bmcl.2009.04.071. Full Text

Li, Z., et al. “First-principles study for transport properties of defective carbon nanotubes with oxygen adsorption.” European Physical Journal B, vol. 69, no. 3, June 2009, pp. 375–82. Scopus, doi:10.1140/epjb/e2009-00179-2. Full Text

Bulat, Felipe A., et al. “Contact geometry and conductance of crossed nanotube junctions under pressure.Nano Letters, vol. 9, no. 5, May 2009, pp. 1759–63. Epmc, doi:10.1021/nl803388m. Full Text

Parks, Jerry M., et al. “Mechanism of Cdc25B phosphatase with the small molecule substrate p-nitrophenyl phosphate from QM/MM-MFEP calculations.The Journal of Physical Chemistry. B, vol. 113, no. 15, Apr. 2009, pp. 5217–24. Epmc, doi:10.1021/jp805137x. Full Text

Zeng, Xiancheng, et al. “Calculating solution redox free energies with ab initio quantum mechanical/molecular mechanical minimum free energy path method.The Journal of Chemical Physics, vol. 130, no. 16, Apr. 2009, p. 164111. Epmc, doi:10.1063/1.3120605. Full Text