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, Minsik Bae, Bomi Jeong, Seonghoon Kim, Sunhwan Jo, Jumin Lee, 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.
Journal of Chemical Theory and Computation · Oct 9, 2026Peer-reviewedBiophysics