Free energy perturbation-based large-scale virtual screening for effective drug discovery against COVID-19. - Zhe Li 029; Chengkun Wu; Yishui Li; Runduo Liu; Kai Lu 001; Ruibo Wang; Jie Liu 002; Chunye Gong; Canqun Yang; Xin Wang 111; Chang-Guo Zhan; Hai-Bin Luo (Int. J. High Perform. Comput. Appl., 2023)

An Open Source Graph-Based Weighted Cycle Closure Method for Relative Binding Free Energy Calculations. - Yishui Li; Runduo Liu; Jie Liu 002; Haibin Luo; Chengkun Wu; Zhe Li 029 (J. Chem. Inf. Model., 2023)

3D-SMGE: a pipeline for scaffold-based molecular generation and evaluation. - Chao Xu 022; Runduo Liu; Shuheng Huang; Wenchao Li; Zhe Li 029; Hai-Bin Luo (Briefings Bioinform., 2023)

Accelerating and Automating the Free Energy Perturbation Absolute Binding Free Energy Calculation with the RED-E Function. - Runduo Liu; Wenchao Li; Yufen Yao; Yinuo Wu; Hai-Bin Luo; Zhe Li 029 (J. Chem. Inf. Model., 2023)