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uibcdf / Study_Group_MMGBSA

MMGBSA Study Group
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Genheden2015The_16 #13

Open cramg opened 3 years ago

cramg commented 3 years ago

Genheden, Samuel, and Ulf Ryde. “The MM/PBSA and MM/GBSA Methods to Estimate Ligand-Binding Affinities.” Expert Opinion on Drug Discovery 10, no. 5 (2015): 449–61

cramg commented 3 years ago

This article centers in explain MM/PBSA approach and its components. The authors indicates the limitation of this method, for instance, the poor research of non-polar interactions, the problematic calculation of entropy, and solvation information as number and entropy of water molecules in the binding site.

However, when they're talking about the precision of the method there was something that caught my curiosity, how is that to run many short independent simulations are better than running a single long?