HIGHLIGHTS
- who: Yang Yu from the Department of Medicinal Chemistry, China Pharmaceutical University have published the article: Predicting the mutation effects of protein-ligand interactions via end-point binding free energy calculations: strategies and analyses, in the Journal: (JOURNAL)
- what: The authors have systematically assessed the performance of MM/GBSA and MM/ PBSA approaches on the mutated systems with the consideration of different MD simulation times, dielectric constants and entropy effects. In this study, the binding free_energy difference between the mutated and the wild-type systems was reported (∆∆G=∆GMT-∆GWT).
- how: The authors . . .
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