An unconventional ligand-binding mechanism of substrate-binding proteins: MD simulation and Markov state model analysis of BtuF. - Dongdong Wang; Jingwei Weng; Wenning Wang (J. Comput. Chem., 2019)

Structural Features and Energetics of the Periplasmic Entrance Opening of the Outer Membrane Channel TolC Revealed by Molecular Dynamics Simulation and Markov State Model Analysis. - Jingwei Weng; Wenning Wang (J. Chem. Inf. Model., 2019)

The enhanced extended phenomenological kinetics method to deal with timescale disparity problem among different reaction pathways. - Chen Ding; Jingwei Weng; Tonghao Shen; Xin Xu 004 (J. Comput. Chem., 2020)

The Role of Calcium in Regulating the Conformational Dynamics of d-Galactose/d-Glucose-Binding Protein Revealed by Markov State Model Analysis. - Maohua Yang; Yegen Tang; Jingwei Weng; Zhijun Liu; Wenning Wang (J. Chem. Inf. Model., 2021)

Calculating 13C NMR chemical shifts of large molecules using the eXtended ONIOM method at high accuracy with a low cost. - Zhipeng Ke; Jingwei Weng; Xin Xu 004 (J. Comput. Chem., 2023)

Impact of Nonnative Interactions on the Binding Kinetics of Intrinsically Disordered p53 with MDM2: Insights from All-Atom Simulation and Markov State Model Analysis. - Qianjun Xu; Maohua Yang; Jie Ji; Jingwei Weng; Wenning Wang; Xin Xu 004 (J. Chem. Inf. Model., 2024)