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MMGBSA Study Group
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deRuiter2020Advances_j6 #9

Open cramg opened 3 years ago

cramg commented 3 years ago

Ruiter, Anita de, and Chris Oostenbrink. “Advances in the Calculation of Binding Free Energies.” Current Opinion in Structural Biology 61 (2020): 207–12.

cramg commented 3 years ago

This paper described three different methods to calculate binding free energy of a protein-ligand system. The endpoint method uses MM/GBSA and MM/PBSA approach to consider entropic contributions. For alchemical methods, there are some issues that are being trated with QM and MM dynamics. Pathway methods are used to compute full binding free energies.