Characterization of Promiscuous Binding of Phosphor Ligands to Breast-Cancer-Gene 1 (BRCA1) C-Terminal (BRCT): Molecular Dynamics, Free Energy, Entropy and Inhibitor Design. - Wanli You; Yu-ming M. Huang; Smitha Kizhake; Amarnath Natarajan; Chia-en A. Chang (PLoS Comput. Biol., 2016)

Role of Molecular Interactions and Protein Rearrangement in the Dissociation Kinetics of p38α MAP Kinase Type-I/II/III Inhibitors. - Wanli You; Chia-en A. Chang (J. Chem. Inf. Model., 2018)

Exploring the inhibition mechanism of SARS-CoV-2 main protease by ebselen: A molecular docking, molecular dynamics simulation and DFT approach. - Wanli You; Yuandao Chen (J. Comput. Chem., 2023)