flare™
Rapidly interrogate the binding affinity of your ligands through binding free energy prediction
Molecular Mechanics, General Born surface area (MM/GBSA) is a method to calculate the ligand-protein binding free energy. The MM/GBSA binding free energy is derived from molecular mechanics: it offers the advantage of being more theoretically rigorous compared to the empirical scoring functions used by molecular docking, and the benefit of being far less computationally expensive than relative binding free energy simulations.
MM/GBSA provides a means to quickly interrogate the binding affinity of bound ligand conformations, through computationally efficient free energy measurements
S. Genheden, U. Ryde, The MM/PBSA and MM/GBSA methods to estimate ligand-binding affinities, Expert Opin Drug Discov. 2015,10, 5
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