John Zenghui Zhang

Director, NYU-ECNU Center for Computational Chemistry at NYU Shanghai

Professor of Chemistry, NYU Shanghai

Professor, Department of Chemistry, NYU

Professor of Physics
East China Normal University


John Zenghui Zhang received his B.S. degree from the Physics Department of East China Normal University in 1982 and his Ph.D. degree from University of Houston in 1987. He did his postdoctoral research at UC Berkeley from 1987 to 1990. He was an Assistant Professor of Chemistry at NYU from 1990-1994, an Associate Professor from 1994-1997, and has been a Professor since 1997.

Professor Zhang’s current research focus is the development and application of novel computational methods for accurate and efficient study of biological systems. He develops quantum and classical methods, including new polarized force field, to accurately predict protein structure, free energy in protein-drug and protein-protein bindings, conformational dynamics of membrane proteins, structure and dynamics of metalloproteins. John Zhang has received many prestigious awards, including the Camille and Henry Dreyfus New Faculty Award (1990), the NSF Presidential Faculty Fellow (1994), the Alfred P. Sloan Foundation Research Fellow (1995) and the Camille Dreyfus Teacher-Scholar (1995).

>> Download the CV. 

Recent Publications:

  • Sun, HY; Duan, L; Chen, F; Liu, H; Wang, Z; Pan, PC; Zhu, F; Zhang, JZH; Hou, TJ, “Assessing the performance of MM/PBSA and MM/GBSA methods. 7. Entropy effects on the performance of end-point binding free energy calculation approaches”, Phys. Chem. Chem. Phys. 20, 14450-14460 (2018).
  • Xu, Mingyuan; Zhu, Tong; Zhang, John Z. H. “A Force Balanced Fragmentation Method for ab Initio Molecular Dynamic Simulation of Protein”, FRONTIERS IN CHEMISTRY, 6, 189 (2018).
  • Jin, Xinsheng; Zhu, Tong; Zhang, John Z. H.; et al. “Automated Fragmentation QM/MM Calculation of NMR Chemical Shifts for Protein-Ligand Complexes”, FRONTIERS IN CHEMISTRY, 6, 150 (2018).
  • Wang, Jingxue; Cao, Huali; Zhang, John Z. H.; et al. “Computational Protein Design with Deep Learning Neural Networks”, SCIENTIFIC REPORTS, 8, 6349 (2018).
  • Liu, Xiao; Peng, Long; Zhou, Yifan, Zhang, Youzhi, Zhang, John Z.H., “Computational Alanine Scanning with Interaction Entropy for Protein-Ligand Binding Free Energies”, J. Chem. Theory Comput. 14, 1772-1780 (2018).
  • Qiu, Linqiong; Yan, Yuna; Sun, Zhaoxi, Song, Jianing, Zhang, John Z.H., “Interaction entropy for computational alanine scanning in protein-protein binding”, "Wiley Interdiscip Rev. Comput. Mol. Sci.”, 8, e1342 (2018).
  • Liu, Jinfeng; He, Xiao; Zhang, John Z. H.; et al. “Hydrogen-bond structure dynamics in bulk water: insights from ab initio simulations with coupled cluster theory”. Chem. Sci. 9, 2065-2073 (2018).
  • Liu, Jinfeng; Swails, Jason; Zhang, John Z. H.; et al. “A Coupled Ionization-Conformational Equilibrium Is Required To Understand the Properties of Ionizable Residues in the Hydrophobic Interior of Staphylococcal Nuclease”, J. Am. Chem. Soc. 140, 1639-1648 (2018).
  • Wang, Xiaohui; Tu, Xingzhao; Zhang, John Z. H.; et al. BAR-based optimum adaptive sampling regime for variance minimization in alchemical transformation: the nonequilibrium stratification”, Phys. Chem. Chem. Phys. 20, 2009-2021 (2018).
  • Song, Jianing; Qiu, Linqiong; Zhang, John Z. H. “An efficient method for computing excess free energy of liquid”, Sci. Chi. Chem., 61, 135-140 (2018).