Baohua Yin

Molecular Mechanism of Binding Selectivity of Inhibitors toward BACE1 and BACE2 Revealed by Multiple Short Molecular Dynamics Simulations and Free-Energy Predictions

Jianzhong Chen, Jinan Wang, Baohua Yin et al. · ACS Chemical Neuroscience · 2019 · 79 citations

Effects of Disulfide Bonds on Binding of Inhibitors to β-Amyloid Cleaving Enzyme 1 Decoded by Multiple Replica Accelerated Molecular Dynamics Simulations

Jianzhong Chen, Baohua Yin, Wei Wang et al. · ACS Chemical Neuroscience · 2020 · 51 citations

Mutation-mediated influences on binding of anaplastic lymphoma kinase to crizotinib decoded by multiple replica Gaussian accelerated molecular dynamics

Jianzhong Chen, Wei Wang, Haibo Sun et al. · Journal of Computer-Aided Molecular Design · 2020 · 32 citations

Signal Transduction, Engineering, Cell Signaling +10

Binding modes and conformational changes of FK506-binding protein 51 induced by inhibitor bindings: insight into molecular mechanisms based on multiple simulation technologies

Jianzhong Chen, Baohua Yin, Laixue Pang et al. · Journal of Biomolecular Structure and Dynamics · 2019 · 19 citations

Identifying hot spots of inhibitor-CDK2 bindings by computational alanine scanning

Juan Zhao, Baohua Yin, Haibo Sun et al. · Chemical Physics Letters · 2020 · 17 citations

Drug Target, Signal Transduction, Biochemistry +9