Honghui Zhang

Honghui Zhang

PHD from CUHKSZ, specialised in biological science

Publications

Mechanism of Regio- and Enantioselective Hydroxylation of Arachidonic Acid Catalyzed by Human CYP2E1: A Combined Molecular Dynamics and Quantum Mechanics/Molecular Mechanics Study

Published in Journal of Chemical Information and Modeling, 2025

We combine molecular dynamics and QM/MM to clarify how human CYP2E1 hydroxylates arachidonic acid and what determines its regio- and enantioselectivity.

Recommended citation: Zhang, H., , Hirao, H., Mechanism of Regio- and Enantioselective Hydroxylation of Arachidonic Acid Catalyzed by Human CYP2E1: A Combined Molecular Dynamics and Quantum Mechanics/Molecular Mechanics Study" Journal of Chemical Information and Modeling, 65(4), 2080-2092 (2025). https://doi.org/10.1021/acs.jcim.5c00115

Application of Coarse-Grained (CG) Models to Explore Conformational Pathway of Large-Scale Protein Machines

Published in Entropy, 2022

This paper utilizes coarse-grained (CG) models to explore the conformational pathways of large-scale protein machines, advancing understanding in protein structure and dynamics.

Recommended citation: Shi D. †, An K.†, Zhang H.† et al. "Application of Coarse-Grained (CG) Models to Explore Conformational Pathway of Large-Scale Protein Machines". Entropy, 24(5), 620 (2022). https://doi.org/10.3390/e24050620

Predicting Mutational Effects on Receptor Binding of the Spike Protein of SARS-CoV-2 Variants

Published in Journal of the American Chemical Society, 2021

This paper analysis the impact of mutations on receptor binding of SARS-CoV-2 spike protein, with direct implications in tracking viral variants.

Recommended citation: 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. Journal of the American Chemical Society, 143(42): 17646-17654 (2021). https://doi.org/10.1021/jacs.1c07965

The analysis of the effects of high hydrostatic pressure (HHP) on amylose molecular conformation at atomic level based on molecular dynamics simulation

Published in Food Chemistry, 2020

This paper analyses the effects of high hydrostatic pressure (HHP) on the molecular conformation of amylose using molecular dynamics simulation at the atomic level.

Recommended citation: 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. Food Chemistry.327: 127047 (2020). https://doi.org/10.1016/j.foodchem.2020.127047

Revealing the Weak Interaction Mechanism of Crystalline Cellulose Iα by Molecular Dynamics Simulations

Published in Journal of Fiber Bioengineering and Informatics , 2019

This paper reveals the weak interaction mechanism stabilizing crystalline cellulose Iα, using molecular dynamics simulations.

Recommended citation: Zhang H., Jiang X. Revealing the Weak Interaction Mechanism of Crystalline Cellulose Iα by Molecular Dynamics Simulations. Journal of Fiber Bioengineering and Informatics. 12(4): 167-178 (2019). https://doi.org/10.3993/jfbim00324

Revealing the Interaction Mechanism Stabilizing Crystalline Cellulose Iβ by Molecular Dynamics Simulations

Published in Journal of Fiber Bioengineering and Informatics,, 2017

This paper unevils the interaction mechanism that stabilizes crystalline cellulose Iβ through in-depth molecular dynamics simulations.

Recommended citation: Jiang X., Zhang H., Zhong A. Revealing the Interaction Mechanism Stabilizing Crystalline Cellulose Iβ by Molecular Dynamics Simulations. Journal of Fiber Bioengineering and Informatics. 10(3): 141-154 (2017). https://doi.org/10.3993/jfbim00267