Ercheng Wang(#), Weitao Fu(#), Dejun Jiang, Huiyong Sun, Junmei Wang, Xujun Zhang, Gaoqi Weng, Hui Liu, Peng Tao, Tingjun Hou*, VAD-MM/GBSA: a variable atomic dielectric MM/GBSA model for improved accuracy in protein-ligand binding free energy calculations, Journal of Chemical Information and Modeling, 2021, 61, 2844-2856. [HTML] (The MD simulation data for the training set and test set 1 can be downloaded from the Download page in this webserver)

Ercheng Wang, Hui Liu, Junmei Wang, Gaoqi Weng, Huiyong Sun, Zhe Wang, Yu Kang, and Tingjun Hou*, Development and Evaluation of MM/GBSA Based on a Variable Dielectric GB Model for Predicting Protein–Ligand Binding Affinities, Journal of Chemical Information and Modeling, 2020, 60, 5353-5365. [HTML]

Ercheng Wang, Huiyong Sun, Junmei Wang, Zhe Wang, Hui Liu, John Z.H. Zhang*, Tingjun Hou*, End-Point binding free energy calculation with MM/PBSA and MM/GBSA: strategies and applications in drug design, Chemical Reviews, 2019, 119, 9478-9508. [HTML]

Qin Tang, Weitao Fu, Minkui Zhang, Ercheng Wang, Lvhu Shan, Xin Chai, Jinping Pang, Xuwen Wang, Xiaohong Xu, Lei Xu, Dan Li*, Rong Sheng*, Tingjun Hou*, Novel androgen receptor antagonist identified by structure-based virtual screening, structural optimization, and biological evaluation,  European Journal of Medicinal Chemistry, 2020, 192, 112156. [HTML]

Huiyong Sun, Lili Duan, Fu Chen, Hui Liu, Zhe Wang, Peichen Pan, Feng Zhu, John Z. H. Zhang, Tingjun Hou*, Assessing the performance of MM/PBSA and MM/GBSA methods. 7. Entropy effects on the performance of end-point binding free energy calculation approaches, Physical Chemistry Chemical Physics, 2018, 20, 14450-14460. [HTML]

Huiyong Sun, Youyong Li, Mingyun Shen, Sheng Tian, Lei Xu, Peichen Pan, Yan Guan, Tingjun Hou*, Assessing the Performance of MM/PBSA and MM/GBSA Methods. 5. Improved Docking Performance by Using High Solute Dielectric Constant MM/GBSA and MM/PBSA Rescoring, Physical Chemistry Chemical Physics, 2014, 16, 22035-22045. [HTML]