Qinggang Zhang

Mutation-Induced Impacts on the Switch Transformations of the GDP- and GTP-Bound K-Ras: Insights from Multiple Replica Gaussian Accelerated Molecular Dynamics and Free Energy Analysis

Shaolong Zhang, Wei Wang, Laixue Pang et al. · Journal of Chemical Information and Modeling · 2021 · 146 citations

Natural Sciences, Biophysics, Molecular Biology +16

A Comparative Insight into Amprenavir Resistance of Mutations V32I, G48V, I50V, I54V, and I84V in HIV-1 Protease Based on Thermodynamic Integration and MM-PBSA Methods

Jianzhong Chen, Xingyu Wang, Tong Zhu et al. · Journal of Chemical Information and Modeling · 2015 · 126 citations

Life Sciences, Molecular Biology, Pharmacology +17

Revealing Origin of Decrease in Potency of Darunavir and Amprenavir against HIV-2 relative to HIV-1 Protease by Molecular Dynamics Simulations

Jianzhong Chen, Zhiqiang Liang, Wei Wang et al. · Scientific Reports · 2014 · 75 citations · Full text

Natural Sciences, Chemistry, Pharmacology +17

Molecular mechanism with regard to the binding selectivity of inhibitors toward FABP5 and FABP7 explored by multiple short molecular dynamics simulations and free energy analyses

Xinguo Liu, Shaolong Zhang, Haibo Sun et al. · Physical Chemistry Chemical Physics · 2019 · 59 citations

Life Sciences, Biochemistry, Medicinal Chemistry +17

Effect of electrostatic polarization and bridging water on CDK2–ligand binding affinities calculated using a highly efficient interaction entropy method

Lili Duan, Guoqiang Feng, Xianwei Wang et al. · Physical Chemistry Chemical Physics · 2017 · 55 citations

Natural Sciences, Biophysics, Molecular Biology +17