Professor of Chemistry
Department of Chemistry, NYU
Yingkai Zhang received his B.S. degree in Chemistry from Nanjing University in 1993 and his Ph.D. degree in Chemistry from Duke University in 2000. His postdoctoral research was conducted at Howard Hughes Medical Institute, University of California at San Diego from 2000 to 2003. He was a recipient of the National Science Foundation CAREER Award (2005), the NYSTAR James D. Watson Young Investigator Award (2005), and Whitehead Fellowship for Junior Faculty in Biomedical and Biological Sciences (2006).
Professor Zhang and his research group are interested in developing and applying novel computational methods to elucidate novel physical-chemical insights into important biological processes, and to rational design their modulators for probing important cellular pathways and for therapeutic use. Their current research projects include integrated molecular modeling and machine learning, rational modulator design to target protein-protein interactions, and computer simulations of biomolecular systems.
- Rooklin, D. W., Modell, A. E., Li, H., Berdan, V., Arora, P. S., and Zhang, Y. Targeting unoccupied surfaces on protein-protein interfaces. J. Am. Chem. Soc. 139, 15560-15563 (2017)
- Wang, C. and Zhang, Y. Improving scoring-docking-screening powers of protein-ligand scoring functions using random forest. J. Comput. Chem. 38, 169 - 177 (2017)
- Hou, X., Rooklin, D., Fang, H., and Zhang, Y. Resveratrol serves as a protein-substrate interaction stabilizer in human SIRT1 activation. Sci. Rep. 6, 38186 (2016)
- Zhou, Y., Wang, S., Li, Y., and Zhang, Y. Born-Oppenheimer ab initio QM/MM molecular dynamics simulations of enzyme reactions. Methods Enzymol. 577, 105-118 (2016)
- Zhou, Y., Xie, D., and Zhang, Y. Amide rotation hindrance predicts proteolytic resistance of cystine-knot peptides. J. Phys. Chem. Lett. 7, 1138-1142 (2016)
- Rooklin, D., Wang, C., Katigbak, J., Arora, P. S., and Zhang, Y. AlphaSpace: Fragment-centric topographical mapping to target protein–protein interaction interfaces. J. Chem. Inf. Model. 55, 1585–1599 (2015)
- Lei, J., Zhou, Y., Xie, D., and Zhang, Y. Mechanistic insights into a classic wonder drug-aspirin. J. Am. Chem. Soc. 137, 70-73 (2015)