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uibcdf / Study_Group_MMGBSA

MMGBSA Study Group
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Wang2019End-point_a5 #12

Open cramg opened 3 years ago

cramg commented 3 years ago

Wang, Ercheng, Huiyong Sun, Junmei Wang, Zhe Wang, Hui Liu, John ZH Zhang, and Tingjun Hou. "End-point binding free energy calculation with MM/PBSA and MM/GBSA: strategies and applications in drug design." Chemical reviews 119, no. 16 (2019): 9478-9508

cramg commented 3 years ago

Wang et al. make a complete review of the equations involved in MM/PB(GB)SA approximation, although they go deeper in the polar and nonpolar solvation energy describing the charge model and its limitations for the first, and SASA model for the last. From all ideas exposed, they bet on a variable dielectric model as the most promising way to improve MM/PB(GB)SA method.