Understanding the basis of I50V-induced affinity decrease in HIV-1 protease via molecular dynamics simulations using polarized force field. - Rui Duan 002; Raudah Lazim; Dawei Zhang (J. Comput. Chem., 2015)

Lessons learned from participating in D3R 2016 Grand Challenge 2: compounds targeting the farnesoid X receptor. - Rui Duan 002; Xianjin Xu; Xiaoqin Zou (J. Comput. Aided Mol. Des., 2018)

Predicting protein-ligand binding modes for CELPP and GC3: workflows and insight. - Xianjin Xu; Zhiwei Ma; Rui Duan 002; Xiaoqin Zou (J. Comput. Aided Mol. Des., 2019)