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:

  • Liu, Y., Yu, Z., Zhang, J.Z.H., Liu, L., Xia, F., & Zhang, J.  Origins of unique gold-catalysed chemo-and site-selective C–H functionalization of phenols with diazo compounds. Chem. Sci., 7, 1988-1995. (2016).
  • Liu, Y., Yu, Z., Luo, Z., Zhang, J.Z.H., Liu, L., & Xia, F.  Mechanistic Investigation of Aromatic C (sp2)–H and Alkyl C (sp3)–H Bond Insertion by Gold Carbenes. J. Phys. Chem. A, 120(11), 1925-1932. (2016).
  • Li, M.,  Zhang J.Z.H., & Xia, F.  Constructing Optimal Coarse-Grained Sites of Huge Biomolecules by Fluctuation Maximization. J. Chem. Theory Comput., 12(4), 2091-2100. (2016).
  • L.L. Duan, X. Liu, J.Z.H. Zhang, “Interaction Entropy: A New Paradigm for Highly Efficient and Reliable Computation of Protein–Ligand Binding Free Energy”, J. Am. Chem. Soc., 138, 5722–5728 (2016).
  • X. Liu, J.F. Liu, T. Zhu, L.J. Zhang, X. He, and J.Z.H. Zhang, “PBSA_E: A PBSA-Based Free Energy Estimator for Protein–Ligand Binding Affinity”, J. Chem. Inf. Model., 56, 854-861 (2016).
  • M. Li, J.Z.H. Zhang, F. Xia, “A new algorithm for construction of coarse-grained sites of large biomolecules”, J. Comput. Chem., 37, 795–804 (2016).
  • X.Y. Jia, M.T. Wang, Y.H. Shao, G. König, B.R. Brooks, J.Z.H. Zhang, Y. Mei, “Calculations of Solvation Free Energy through Energy Reweighting from Molecular Mechanics to Quantum Mechanics”, J. Chem. Theory Comput., 12, 499–511 (2016).
  • J.F. Liu, J.Z.H. Zhang, X. He, “Fragment quantum chemical approach to geometry optimization and vibrational spectrum calculation of proteins”, Phys. Chem. Chem. Phys., 18, 1864-1875 (2016).
  • Min Li; John Z.H. Zhang; Fei Xia, "Heterogeneous elastic network model improves description of slow motions of proteins in solution", Chem. Phys. Lett. 618(2), 102 (2015).
  • Zhu, Tong; Zhang, John Z. H.; He, Xiao, “Quantum Calculation of Protein NMR Chemical Shifts Based on the Automated Fragmentation Method”, Adv. Exp. Med. Biol. 827: 49-70 (2015).
  • Zhu, Tong; He, Xiao; Zhang, John Z. H.,” Fragment density functional theory calculation of NMR chemical shifts for proteins with implicit solvation” Phys. Chem. Chem. Phys.,17,18:12367-12367 (2015).
  • Song, Jianing; Li, Yongle; Ji, Changge; Zhang, John Z. H., “Functional Loop Dynamics of the Streptavidin-Biotin Complex”, Sci. Rep., 5, 7906 (2015).
  • Li, Yongxiu; Zhang, John Z. H.; Mei, Ye, “Molecular Dynamics Simulation of Protein Crystal with Polarized Protein-Specific Charge”, Biophys. J., 108, 2: 160A-160A (2015).
  • Gao, Ya; Li, Yongxiu; Zhang, JZH; Mei, Ye, “A Coupled Two-Dimensional Main Chain Torsional Potential for Protein Dynamics”, Biophys. J., 108, 2:159A-160A   (2015).
  • Gao, Ya; Li, Yongxiu; Mou, Lirong; Hu, Wenxin; Zheng, J; Zhang, JZH; Mei, Y ,”Coupled Two-Dimensional Main-Chain Torsional Potential for Protein Dynamics II: Performance and Validation”, J. Phys. Chem. B, 119,11: 4188-4193(2015).
  • Gao, Ya; Li, Yongxiu; Mou, Lirong; Lin, BB; Zhang, JZH; Mei, Y, “Correct folding of an alpha-helix and a beta-hairpin using a polarized 2D torsional potential” , Sci. Rep.,5 ,10359 (2015).
  • Wang, Xingyu; Ji, Chang G.; Zhang, John Z. H., “Glycosylation Modulates Human CD2-CD58 Adhesion via Conformational Adjustment”, J. Phys. Chem. B, 119, 22: 6493-6501(2015).
  • Yang, Junru; Song, Jianing; Zhang, JZH; Ji, CG, “Effect of mismatch on binding of ADAR2/GluR-2 pre-mRNA complex”, J. Mol.Model., 21, 9(2015).
  • Chen, JZ; Wang, XY; Zhu, T; Zhang, QG; Zhang, JZH, “A Comparative Insight into Amprenavir Resistance of Mutations V32I, G48V, I50V, I54V, and I84V in HIV-1 Protease Based on Thermodynamic Integration and MM-PBSA Methods”, J. Chem. Inf. Model., 55 ,9: 1903-1913(2015).
  • Wang, Xianwei; Zhang, John Z. H.; He, Xiao, “Quantum mechanical calculation of electric fields and vibrational Stark shifts at active site of human aldose reductase”, J. Chem. Phys., 143, 18: 184111(2015).