A Force Balanced Fragmentation Method for ab Initio Molecular Dynamic Simulation of Protein

by Mingyuan Xu, Tong Zhu, Tong Zhu, John Z. H. Zhang, John Z. H. Zhang, John Z. H. Zhang, John Z. H. Zhang
Published 2018-05-01

Automatically Constructed Neural Network Potentials for Molecular Dynamics Simulation of Zinc Proteins

by Mingyuan Xu, Tong Zhu, Tong Zhu, John Z. H. Zhang, John Z. H. Zhang, John Z. H. Zhang, John Z. H. Zhang
Published 2021-06-01

Molecular Mechanism of Selective Binding of NMS-P118 to PARP-1 and PARP-2: A Computational Perspective

by Ran Wang, Yalong Cong, Mengxin Li, Jinxiao Bao, Yifei Qi, Yifei Qi, John Z. H. Zhang, John Z. H. Zhang, John Z. H. Zhang, John Z. H. Zhang
Published 2020-04-01

Accelerated Molecular Dynamics Simulation for Helical Proteins Folding in Explicit Water

by Lili Duan, Xiaona Guo, Yalong Cong, Guoqiang Feng, Yuchen Li, John Z. H. Zhang, John Z. H. Zhang, John Z. H. Zhang
Published 2019-08-01

Automated Fragmentation QM/MM Calculation of NMR Chemical Shifts for Protein-Ligand Complexes

by Xinsheng Jin, Tong Zhu, Tong Zhu, John Z. H. Zhang, John Z. H. Zhang, John Z. H. Zhang, Xiao He, Xiao He, Xiao He
Published 2018-05-01

Computational Study of PCSK9-EGFA Complex with Effective Polarizable Bond Force Field

by Jian Chen, Lili Duan, Changge Ji, Changge Ji, John Z. H. Zhang, John Z. H. Zhang
Published 2018-01-01

Exploring the Reasons for Decrease in Binding Affinity of HIV-2 Against HIV-1 Protease Complex Using Interaction Entropy Under Polarized Force Field

by Yalong Cong, Yuchen Li, Kun Jin, Susu Zhong, John Z. H. Zhang, John Z. H. Zhang, John Z. H. Zhang, Hao Li, Hao Li, Lili Duan
Published 2018-08-01

Computational Analysis of Residue-Specific Binding Free Energies of Androgen Receptor to Ligands

by Guangfeng Shao, Jingxiao Bao, Xiaolin Pan, Xiao He, Xiao He, Yifei Qi, Yifei Qi, John Z. H. Zhang, John Z. H. Zhang, John Z. H. Zhang
Published 2021-03-01

Rational Design of Pepsin for Enhanced Thermostability via Exploiting the Guide of Structural Weakness on Stability

by Yue Zhao, Yulu Miao, Fengdong Zhi, Yue Pan, Jianguo Zhang, Xuepeng Yang, John Z. H. Zhang, John Z. H. Zhang, John Z. H. Zhang, Lujia Zhang, Lujia Zhang
Published 2021-09-01

Mechanistic Studies of CO2 Cycloaddition Reaction Catalyzed by Amine-Functionalized Ionic Liquids

by Jian Chen, Han Gao, Tong Ding, Liangzheng Ji, John Z. H. Zhang, John Z. H. Zhang, Guohua Gao, Fei Xia, Fei Xia
Published 2019-09-01

Effect of Substituents in Different Positions of Aminothiazole Hinge-Binding Scaffolds on Inhibitor–CDK2 Association Probed by Interaction Entropy Method

by Jianzhong Chen, Xingyu Wang, John Z. H. Zhang, Tong Zhu
Published 2018-12-01

Effect of self-assembly of fullerene nano-particles on lipid membrane.

by Saiqun Zhang, Yuguang Mu, John Z H Zhang, Weixin Xu
Published 2013-01-01

Complex reaction processes in combustion unraveled by neural network-based molecular dynamics simulation

by Jinzhe Zeng, Liqun Cao, Mingyuan Xu, Tong Zhu, John Z. H. Zhang
Published 2020-11-01

Fragment-Based Ab Initio Molecular Dynamics Simulation for Combustion

by Liqun Cao, Jinzhe Zeng, Mingyuan Xu, Chih-Hao Chin, Tong Zhu, John Z. H. Zhang
Published 2021-05-01

The impact of interior dielectric constant and entropic change on HIV-1 complex binding free energy prediction

by Yuchen Li, Yalong Cong, Guoqiang Feng, Susu Zhong, John Z. H. Zhang, Huiyong Sun, Lili Duan
Published 2018-11-01

Investigation on the characteristics and mechanisms of ACE inhibitory peptides by a thorough analysis of all 8000 tripeptides via binding free energy calculation

by Ruiyao Chen, Yulu Miao, Xuan Hao, Bei Gao, Mingzhe Ma, John Z.H. Zhang, Rui Wang, Sha Li, Xiao He, Lujia Zhang
Published 2021-06-01