Professor John Zeng Hui Zhang research focuses on:

1. Quantum chemical calculations of biomolecules and force field development

2. Protein-protein interactions and drug design

3. Antibody design

4. Free energy calculations and computational methods for enzyme catalysis

Dr. John Zeng Hui Zhang has held positions as Assistant Professor, Associate Professor, and Professor in the Department of Chemistry at New York University, as well as Professor at East China Normal University and Director of the Joint Research Center for Computational Chemistry at NYU Shanghai. He is currently a Chair Professor at the Faculty of Synthetic Biology, Shenzhen University of Advanced Technology.

Dr. Zhang is a globally recognized computational chemist and theoretical biophysicist, having received honors such as the Camille and Henry Dreyfus New Faculty Award, the Sloan Research Fellowship, the Camille Dreyfus Teacher-Scholar Award, and the Presidential Faculty Fellow Award. He is a National Distinguished Expert, Fellow of the Royal Society of Chemistry, and recipient of the 6th China Contribution Award for Overseas Chinese Scholars.

Dr. Zhang has published over 450 research papers, which have been cited more than 22,000 times (H-index: 77, google scholar).

Education Background

Ph.D. in Chemical Physics (1982–1987): University of Houston

B.Sc. in Physics (1978–1982): East China Normal University

Professional Experience

2021–Present: Chair Professor, Faculty of Synthetic Biology, Shenzhen University of Advanced Technology

2013–2024: Director, NYU-ECNU Center for Computational Chemistry at New York University Shanghai

2009–2021: Professor, East China Normal University

2005: Visiting Professor at the Institute of Atomic and Molecular Sciences, Academia Sinica, Taiwan

2001-2008: Director of the Institute of Theoretical and Computational Chemistry, Nanjing University

2001: Visiting Professor at the National University of Singapore

1997: Visiting Professor at the Hong Kong University of Science and Technology

1997-2024: Professor, New York University

1990-1997: Associate professor, New York University

1990-1994: Assistant professor, New York University

1987–1990: Postdoctoral Fellow, University of California at Berkeley

Awards and Honors

1. Camille and Henry Dreyfus New Faculty Award

2. National Science Foundation Presidential Faculty Fellow

3. Camille Dreyfus Teacher-Scholar

4. Alfred P. Sloan Research Fellow

5. Overseas Assessor of Chinese Academy of Science

6. National Distinguished Expert

7. Sixth Chinese Contributions Award

8. Fellow, Royal Society of Chemistry

Global Recognition and International Leadership

Listed in Elsevier's Highly Cited Chinese Researchers(2019)

Included in the "Global Top 2% Scientists" by Elsevier for lifetime scientific influence and for 2023

Delivered over 200 invited talks and organized multiple international and domestic academic conferences, including the inaugural World Conference on Chinese Theoretical and Computational Chemistry and the World Conference on Computational Biology and Molecular Simulations

Editorial Roles

1998-2002: Theoretical Chemistry Accounts,Advisor editor

2001-2008: Journal of Theoretical and Computational Chemistry, Editor-in-Chief

2008-2012: Science in China B-Chemistry,Editorial board

2015-2018: Scientific Reports, Editorial board

2015-2018: Chemical Physics Letters, Editor

2019-2024: Physical Chemistry Chemical Physics, Associate Editor

2008-present: Journal of Computational Biophysics and Chemistry,Advisory editor

2002-present: Chinese Journal of Chemical Physics,Editorial board

2017-present: Frontiers in Biomolecular Science,Associate Editor

2018-present: Computational and Mathematical Biophysics,Editorial board

2020-present: Molecules,Editorial board

2021-present: J. Chemical Information and Modeling, Editorial board

Professional Affiliations

Member of the Chinese Chemical Society Theoretical and Computational Chemistry Committee (2010–2022)

Member of the Biochemistry and Molecular Biology Protein Subcommittee (2010–Present)

Academic Committee Member, Molecular Reaction Dynamics State Key Laboratory, Chinese Academy of Sciences, Dalian Institute of Chemical Physics (2010–Present)

Member of the First Academic Committee of the Institute of New Drug Technology, Ningbo University (2020-2023)

1.D.H. Zhang and J.Z.H. Zhang,“Full-dimensional time-dependent treatment for diatom-diatom reactions: the H2 + OH reaction,J. Chem. Phys. 101, 1146 (1994). 1998-08-31

2.D.W. Zhang and J.Z.H. Zhang,“Molecular fractionation with conjugate caps for full quantum mechanical calculation of protein-molecule interaction energy”,J. Chem. Phys.119, 3599 (2003).

3.C.G. Ji, Y. Mei and J.Z.H. Zhang,“Developing polarized protein-specific charges for protein dynamics: MD free energy calculation of pKa shifts for Asp26/Asp20 in thioredoxin”,Biophysical Journal95, 1080 (2008).

4.C.G. Ji and J.Z.H. Zhang,“Protein Polarization Is Critical to Stabilizing AF-2 and Helix-2’Domains in Ligand Binding to PPAR gamma”,J. Am. Chem. Soc. 130, 17129–17133 (2008).

5.Y. Tong, C.G. Ji, Y. Mei, J.Z.H. Zhang,“Simulation of NMR Data Reveals that Protein’s local structures Are Stabilized by Electronic Polarization”,J. Am. Chem. Soc.131, 8636–8641 (2009).

6.Y. Tong, Y. Mei, Y.L. Li, C.G. Ji, J.Z.H. Zhang,“Electrostatic polarization makes substantial contribution to free energy of avidin-biotin binding",J. Am. Chem. Soc.132, 5137-5142 (2010).

7.Li L. Duan,Ye Mei,Dawei Zhang, Qing G. Zhang, and John Z. H. Zhang,“Folding of a Helix at Room Temperature Is Critically Aided by Electrostatic Polarization of Intraprotein Hydrogen Bonds”,J. Am. Chem. Soc.132, 11159–11164 (2010).

8.C.G. Ji and J.Z.H. Zhang,“Understanding the Molecular Mechanism of Enzyme Dynamics of Ribonuclease A through Protonation/Deprotonation of HIS48”,J. Am. Chem. Soc. 133, 17727-17737 (2011).

9.Xiao He, Tong Zhu, Xianwei Wang, JInfeng Liu, and John Z. H. Zhang, "Fragment quantum mechanical calculation of proteins and its applications",Acc. Chem. Res.47(9) 2748-2757 (2014).

10.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).

11.Y.N. Yan, M.Y. Yang, C.G. Ji, John Z.H. Zhang,“Interaction Entropy for Computational Alanine Scanning”,J. Chem. Inf. Model.,57, 1112-1122 (2017).

12.Z.X. Sun, Y.N. Yan, M.Y. Yang, John Z.H. Zhang,“Interaction entropy for protein-protein binding”,J. Chem. Phys., 146, 124124 (2017).

13.L.Q. Qiu, Y.N. Yan, Z.X. Sun, J.N. Song, John Z.H. Zhang,“Interaction entropy for computational alanine scanning in protein–protein binding”,WIREs Comput. Mol. Sci., 8, e1342 (2018).

14.E.C. Wang, H.Y. Sun, J.M. Wang, Z. Wang, H. Liu, J.Z.H. Zhang, T.J. Hou,“End-Point Binding Free Energy Calculation with MM/PBSA and MM/GBSA: Strategies and Applications in Drug Design”,Chem. Rev.,119, 9478−9508 (2019).

15. Jinzhe Zeng, Liqun Cao, Mingyuan Xu, Tong Zhu, John Z. H. Zhang, “Complex reaction processes in combustion unraveled by neural network-based molecular dynamics simulation”,Nature Communications, 11, 5713. (2020).

16.Jingxiao Bao, Xiao He, and John Z. H. Zhang, “DeepBSP-a Machine Learning Method for Accurate Prediction of Protein−Ligand Docking Structures”,J. Chem. Inf. Model., 2021, 61, 2231−2240.

17. Min Wei, Xudong Zhang, Xiaolin Pan, Bo Wang, Changge Ji, Yifei Qi, and John Z. H. Zhang, HobPre: accurate prediction of human oral bioavailability for small molecules,J. Cheminformatics,2022, 14, 1.

18. Haiping Zhang, Konda Mani Saravanan, Yang Yang, Yanjie Wei, Pan Yi and John Z.H. Zhang, Generating and screening de novo compounds against given targets using ultrafast deep learning models as core components,Briefings in Bioinformatics, 2022, 23, 1–15.

19. Mingzhe Ma, Yinghui Feng, Yulu Miao, Qiang Shen, Shuting Tang, Juan Dong, John Z. H. Zhang*, Lujia Zhang*, Revealing the Sequence Characteristics and Molecular Mechanisms of ACE Inhibitory Peptides by Comprehensive Characterization of 160,000 Tetrapeptides,Foods, 2023, 12, 1573.

20. Li, Xiao-Tian; Mi, Sixuan; Xu, Yuzhi; Li, Bo-Wen; Zhu, T; Zhang, John Z. H., Discovery of New Synthetic Routes of Amino Acids in Prebiotic Chemistry,J. Am. Chem. Soc. Au, 2024, 4, 4757-4768.

21. Gan, Zhenjia; Feng, Jianqiang; Yin, Jiabin; Huang, Juping; Wang, Binju; Zhang, John Z. H., “Diverse Mechanisms for the Aromatic Hydroxylation: Insights into the Mechanisms of the Coumarin Hydroxylation by CYP2A6”,ACS Catalysis, 2024, 14, 16277-16286.

22. Muhammad, D; Xia, W; Wang, MS; Sun, ZX; Zhang, JZH,Int. J. Bio. Macromol., 2025, 306, 141454.