CaFE: a tool for binding affinity prediction using end-point free energy methods. - Hui Liu 045; Tingjun Hou (Bioinform., 2016)

HawkRank: a new scoring function for protein-protein docking based on weighted energy terms. - Ting Feng; Fu Chen; Yu Kang 002; Huiyong Sun; Hui Liu 045; Dan Li 013; Feng Zhu 004; Tingjun Hou (J. Cheminformatics, 2017)

Comparative analyses of structural features and scaffold diversity for purchasable compound libraries. - Jun Shang; Huiyong Sun; Hui Liu 045; Fu Chen; Sheng Tian; Peichen Pan; Dan Li 013; De-Xin Kong; Tingjun Hou (J. Cheminformatics, 2017)

Mapping the Binding Hot Spots on Human Programmed Cell Death 1 and Its Ligand with Free-Energy Simulations. - Hanjing Ding; Hui Liu 045 (J. Chem. Inf. Model., 2019)

Communication between the Ligand-Binding Pocket and the Activation Function-2 Domain of Androgen Receptor Revealed by Molecular Dynamics Simulations. - Ye Jin; Mojie Duan; Xuwen Wang; Xiaotian Kong; Wenfang Zhou; Huiyong Sun; Hui Liu 045; Dan Li 013; Huidong Yu; Youyong Li; Tingjun Hou (J. Chem. Inf. Model., 2019)

HawkDock: a web server to predict and analyze the protein-protein complex based on computational docking and MM/GBSA. - Gaoqi Weng; Ercheng Wang; Zhe Wang 041; Hui Liu 045; Feng Zhu 004; Dan Li 013; Tingjun Hou (Nucleic Acids Res., 2019)

Development and Evaluation of MM/GBSA Based on a Variable Dielectric GB Model for Predicting Protein-Ligand Binding Affinities. - Ercheng Wang; Hui Liu 045; Junmei Wang; Gaoqi Weng; Huiyong Sun; Zhe Wang 041; Yu Kang 002; Tingjun Hou (J. Chem. Inf. Model., 2020)

VAD-MM/GBSA: A Variable Atomic Dielectric MM/GBSA Model for Improved Accuracy in Protein-Ligand Binding Free Energy Calculations. - Ercheng Wang; Weitao Fu; Dejun Jiang 002; Huiyong Sun; Junmei Wang; Xujun Zhang; Gaoqi Weng; Hui Liu 045; Peng Tao 007; Tingjun Hou (J. Chem. Inf. Model., 2021)

MDBuilder: a PyMOL plugin for the preparation of molecular dynamics simulations. - Hui Liu 045; Ye Jin; Hanjing Ding (Briefings Bioinform., 2023)