BiophysicsJournal of Chemical Theory and ComputationPeer-reviewed
Comparative Analysis of Relative Ligand Binding Free Energy Simulation Methods: Amber-TI, GROMACS-NETI, OpenMM-FEP, and BLaDE-MSLD
Hajin Lee, In Jung Kim, Sungjun Kim…·Wonpil Im
This study compares four ligand binding free energy methods using the same force field and finds they show comparable accuracy with no significant performance differences.
DOI 10.1021/acs.jctc.6c01744