Expanded Ensemble Methods Can be Used to Accurately Predict Protein-Ligand Relative Binding Free Energies
Alchemical free energy methods have become indispensable in computational drug discovery for their ability to calculate highly accurate estimates of protein-ligand affinities. Expanded ensemble (EE) methods, which involve single simulations visiting all of the alchemical intermediates, have some key advantages for alchemical free energy calculation. However, t…
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