Molecular Insights into the Differential Effects of Acetylation on the Aggregation of Tau Microtubule-Binding Repeats. - Yu Zou; Lulu Guan; Jingwang Tan; Bote Qi; Yunxiang Sun; Fengjuan Huang; Qingwen Zhang (J. Chem. Inf. Model., 2024)

Mechanistic Insights into the Binding of Different Antagonists to 5-HT1AR: A Molecular Docking and Molecular Dynamics Simulation Study. - Lulu Guan; Dushuo Feng; Jingxuan Ge; Bote Qi; Yunxiang Sun; Yu Zou (J. Chem. Inf. Model., 2025)

Structural Insight into the Inactive/Active States of 5-HT1AR and Molecular Mechanisms of Electric Fields in Modulating 5-HT1AR. - Lulu Guan; Bote Qi; Jingwang Tan; Yukang Chen; Yunxiang Sun; Qingwen Zhang; Yu Zou (J. Chem. Inf. Model., 2025)

Caffeine Inhibits Tau Aggregation and Destabilizes the Fibril Associated with Chronic Traumatic Encephalopathy: A REST2 and Conventional MD Simulations Study. - Jiaxing Tang; Zhengdong Xu; Feng Wang; Lulu Guan; Bote Qi; Yu Zou (J. Chem. Inf. Model., 2025)