1. Wanli You, Yuandao Chen. Exploring the inhibition mechanism of SARS-CoV-2 main protease by ebselen: A molecular docking, molecular dynamics simulation and DFT approach, Journal of Computational Chemistry, 2023, 44(26): 2086-2095 2. Wanli You, Zhiye Tang, Chia-en A. Chang. Potential Mean Force from Umbrella Sampling Simulations: What Can We Learn and What Is Missed?，Journal of Chemical Theory and Computation, 2019, 15(4): 2433-2443 3. Wanli You, Chia-en A. Chang. Role of Molecular Interactions and Protein Rearrangement in the Dissociation Kinetics of p38α MAP Kinase Type-I/II/III Inhibitors, Journal of Chemical Information and Modeling, 2018, 58(5): 968-981 4. Wanli You, Yu-ming M. Huang, et al. Characterization of Promiscuous Binding of Phosphor Ligands to Breast-Cancer-Gene 1 (BRCA1) C-Terminal (BRCT): Molecular Dynamics, Free Energy, Entropy and Inhibitor Design. PLOS Computational Biology, 2016, 12(8), e1005057 5. Yu-ming M. Huang, Wanli You, et al. Protonation states and catalysis: Molecular dynamics studies of intermediates in tryptophan synthase. Protein Science, 2016, 25(1): 166-183 |
