A Highly Efficient Ab Initio Tight-Binding-Like Approximate Density-Functional Quantum Mechanical Method. - Yaoquan Tu; Lennart Nilsson; Aatto Laaksonen (PARA, 2006)

Conformational Enantiomerization and Estrogen Receptor α Binding of Anti-Cancer Drug Tamoxifen and Its Derivatives. - Li Gao; Yaoquan Tu; Pia Wegman; Sten Wingren; Leif A. Eriksson (J. Chem. Inf. Model., 2011)

A Mechanistic Hypothesis for the Cytochrome P450-Catalyzed Cis-Trans Isomerization of 4-Hydroxytamoxifen: An Unusual Redox Reaction. - Li Gao; Yaoquan Tu; Pia Wegman; Sten Wingren; Leif A. Eriksson (J. Chem. Inf. Model., 2011)

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)

Homotropic Cooperativity of Midazolam Metabolism by Cytochrome P450 3A4: Insight from Computational Studies. - Junhao Li; Yue Chen; Yun Tang 001; Weihua Li 005; Yaoquan Tu (J. Chem. Inf. Model., 2021)

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)