Honghui Zhang

This is Honghui Zhang’s personal homepage.

A short introduction

Honghui Zhang is an accomplished researcher with a significant record in the field of molecular dynamics and biophysical studies of proteins and nucleic acids.

Research Highlights:

• AI-driven drug discovery
• Computational Biology
• Biomacromolecules and Molecular Machaine
• Cellulose Interactions
• Viral Protein Mechanisms in Disease

Selected Journal Publications

Zhang, H., Hirao, H., Mechanism of Regio- and Enantioselective Hydroxylation of Arachidonic Acid Catalyzed by Human CYP2E1: A Combined Molecular Dynamic and Quantum Mechanics/Molecular Mechanics Study[J]. Journal of Chemical Information and Modeling, 65(4), 2080-2092 (2025). link

Trimbak B., Kyungmin C., Zhang H., Seulchan L. et al. Conformation-driven Reversibility Control in Ring-opening Metathesis Polymerization of Non-bicyclic Cyclooctenes[J]. Nature Communications. 16, 11109 (2025).link

Zhang, H., Zhang, Y., Xu, P. et al. Exploring the Phospholipid Transport Mechanism of ATP8A1-CDC50[J]. Biomedicines, 11(2), 546 (2023). link

Shi D. †, An K.†, Zhang H.† et al. Application of Coarse-Grained (CG) Models to Explore Conformational Pathway of Large-Scale Protein Machines[J]. Entropy, 24(5), 620 (2022). link

Zhang Y., Zhu X., Zhang H. et al. Mechanism Study of Proteins under Membrane Environment[J]. Membranes,12(7), 694 (2022). link

Bai C., Wang J., Chen G., Zhang H. et al. Predicting Mutational Effects on Receptor Binding of the Spike Protein of SARS-CoV-2 Variants[J]. Journal of the American Chemical Society, 143(42): 17646-17654 (2021). link

Chen Z.†, Zhang H.† Wade K. et al. The analysis of the effects of high hydrostatic pressure (HHP) on amylose molecular conformation at atomic level based on molecular dynamics simulation[J]. Food Chemistry, 327: 127047 (2020). link

Wang X., Zhang H., Li W. DNA-binding mechanisms of human and mouse cGAS: a comparative MD and MM/GBSA study[J]. Physical Chemistry Chemical Physics, 22(45): 26390-26401 (2020) link

Zhang H., Jiang X. Revealing the Weak Interaction Mechanism of Crystalline Cellulose Iα by Molecular Dynamics Simulations[J]. Journal of Fiber Bioengineering and Informatics 12(4): 167-178 (2019). link

For more information

More info about Honghui Zhang can be found in CV or downloaded CV.