Complex reaction processes in combustion unraveled by neural network-based molecular dynamics simulation
Zeng, Jinzhe, Cao, Liqun, Xu, Mingyuan, Zhu, Tong, Zhang, John Z. H.
Published in Nature communications (11.11.2020)
Published in Nature communications (11.11.2020)
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DeepBSPa Machine Learning Method for Accurate Prediction of Protein–Ligand Docking Structures
Bao, Jingxiao, He, Xiao, Zhang, John Z. H
Published in Journal of chemical information and modeling (24.05.2021)
Published in Journal of chemical information and modeling (24.05.2021)
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Anchor-Locker Binding Mechanism of the Coronavirus Spike Protein to Human ACE2: Insights from Computational Analysis
Cong, Yalong, Feng, Yinghui, Ni, Hui, Zhi, Fengdong, Miao, Yulu, Fang, Bohuan, Zhang, Lujia, Zhang, John Z. H
Published in Journal of chemical information and modeling (26.07.2021)
Published in Journal of chemical information and modeling (26.07.2021)
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HergSPred: Accurate Classification of hERG Blockers/Nonblockers with Machine-Learning Models
Zhang, Xudong, Mao, Jun, Wei, Min, Qi, Yifei, Zhang, John Z. H
Published in Journal of chemical information and modeling (25.04.2022)
Published in Journal of chemical information and modeling (25.04.2022)
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Protein–Ligand Empirical Interaction Components for Virtual Screening
Yan, Yuna, Wang, Weijun, Sun, Zhaoxi, Zhang, John Z. H, Ji, Changge
Published in Journal of chemical information and modeling (28.08.2017)
Published in Journal of chemical information and modeling (28.08.2017)
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HobPre: accurate prediction of human oral bioavailability for small molecules
Wei, Min, Zhang, Xudong, Pan, Xiaolin, Wang, Bo, Ji, Changge, Qi, Yifei, Zhang, John Z. H.
Published in Journal of cheminformatics (06.01.2022)
Published in Journal of cheminformatics (06.01.2022)
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An Efficient Approach to the Accurate Prediction of Mutational Effects in Antigen Binding to the MHC1
Zhou, Mengchen, Zhao, Fanyu, Yu, Lan, Liu, Jinfeng, Wang, Jian, Zhang, John Z H
Published in Molecules (Basel, Switzerland) (01.02.2024)
Published in Molecules (Basel, Switzerland) (01.02.2024)
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Entropic effect and residue specific entropic contribution to the cooperativity in streptavidin-biotin binding
Cong, Yalong, Huang, Kaifang, Li, Yuchen, Zhong, Susu, Zhang, John Z. H, Duan, Lili
Published in Nanoscale (07.04.2020)
Published in Nanoscale (07.04.2020)
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End-Point Binding Free Energy Calculation with MM/PBSA and MM/GBSA: Strategies and Applications in Drug Design
Wang, Ercheng, Sun, Huiyong, Wang, Junmei, Wang, Zhe, Liu, Hui, Zhang, John Z. H, Hou, Tingjun
Published in Chemical reviews (28.08.2019)
Published in Chemical reviews (28.08.2019)
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Journal Article
Effect of Strong Electric Field on the Conformational Integrity of Insulin
Wang, Xianwei, Li, Yongxiu, He, Xiao, Chen, Shude, Zhang, John Z. H
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (02.10.2014)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (02.10.2014)
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Comprehensive Evaluation of End-Point Free Energy Techniques in Carboxylated-Pillar[6]arene Host-Guest Binding: III. Force-Field Comparison, Three-Trajectory Realization and Further Dielectric Augmentation
Liu, Xiao, Zheng, Lei, Qin, Chu, Cong, Yalong, Zhang, John Z H, Sun, Zhaoxi
Published in Molecules (Basel, Switzerland) (19.03.2023)
Published in Molecules (Basel, Switzerland) (19.03.2023)
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Electrostatically Embedded Generalized Molecular Fractionation with Conjugate Caps Method for Full Quantum Mechanical Calculation of Protein Energy
Wang, Xianwei, Liu, Jinfeng, Zhang, John Z. H, He, Xiao
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (15.08.2013)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (15.08.2013)
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An Approach to Computing Solvent Reorganization Energy
Wang, Bo, Li, Cuiyu, Xiangyu, Jia, Zhu, Tong, Zhang, John Z. H
Published in Journal of chemical theory and computation (13.10.2020)
Published in Journal of chemical theory and computation (13.10.2020)
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Journal Article
Fragment density functional theory calculation of NMR chemical shifts for proteins with implicit solvation
TONG ZHU, XIAO HE, ZHANG, John Z. H
Published in Physical chemistry chemical physics : PCCP (07.06.2012)
Published in Physical chemistry chemical physics : PCCP (07.06.2012)
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