Enhanced Sampling Simulations of Ligand Unbinding Kinetics Controlled by Protein Conformational Changes. - Yang Zhou 025; Rongfeng Zou; Guanglin Kuang; Bengt Långström; Christer Halldin; Hans Ågren; Yaoquan Tu (J. Chem. Inf. Model., 2019)

Dissecting the Structural Plasticity and Dynamics of Cytochrome P450 2B4 by Molecular Dynamics Simulations. - Junhao Li; Yang Zhou 025; Yun Tang 001; Weihua Li 005; Yaoquan Tu (J. Chem. Inf. Model., 2020)

Free Energy Profile and Kinetics of Coupled Folding and Binding of the Intrinsically Disordered Protein p53 with MDM2. - Rongfeng Zou; Yang Zhou 025; Yong Wang 056; Guanglin Kuang; Hans Ågren; Junchen Wu; Yaoquan Tu (J. Chem. Inf. Model., 2020)

Modeling Kinetics of Protein-Ligand Systems. - Yang Zhou 025 (2020)

Mechanistic Studies on the Stereoselectivity of FFAR1 Modulators. - Dan Teng; Yang Zhou 025; Yun Tang 001; Guixia Liu; Yaoquan Tu (J. Chem. Inf. Model., 2022)

Unraveling the Abnormal Molecular Mechanism of Suicide Inhibition of Cytochrome P450 3A4. - Yang Zhou 025; Junhao Li; Glib Baryshnikov; Yaoquan Tu (J. Chem. Inf. Model., 2022)

Correction to "Unraveling the Abnormal Molecular Mechanism of Suicide Inhibition of Cytochrome P450 3A4". - Yang Zhou 025; Junhao Li; Glib Baryshnikov; Yaoquan Tu (J. Chem. Inf. Model., 2023)

Dynamics Playing a Key Role in the Covalent Binding of Inhibitors to Focal Adhesion Kinase. - Yiling Liu; Jundong Tan; Shiliang Hu; Muzammal Hussain; Chang Qiao; Yaoquan Tu; Xiaoyun Lu; Yang Zhou 025 (J. Chem. Inf. Model., 2024)