Luis J. Walter

Predictable Accuracy of Martini 3 Absolute Protein-Ligand Binding Free Energies across 15 Targets

Alchemical free-energy calculations predict protein-ligand binding affinities with close-to-experimental accuracy, but their cost restricts them to small sets of ligands. Coarse-grained (CG) models such as Martini 3 retain a rigorous statistical-mechanical treatment at a fraction of this cost, yet their accuracy for pr...