A Large-Scale Test of Free-Energy Simulation Estimates of Protein-Ligand Binding Affinities


We have performed a large-scale test of alchemical perturbation calculations with the Bennett acceptance-ratio (BAR) approach to estimate relative affinities for the binding of 107 ligands to 10 different proteins. Employing 20-Å truncated spherical systems and only one intermediate state in the perturbations, we obtain an error of less than 4 kJ/mol for 54… (More)
DOI: 10.1021/ci5004027

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