Molecular Dynamics Workflows to Compute Large-Scale Sets of Absolute Binding Free Energies Aiding Drug Candidate and Binding Pose Selection.

The validation results for the BAP and PS workflows suggest that the correlation between the ABFEs calculated with the selected MM/GBSA model and the experimental ABFEs exhibits an increasing trend (although not in a strictly monotonous manner) if more configurations of the protein–ligand complex under study are considered.

also in 63,971 other papers