BiophysicsBiophysical JournalPeer-reviewed
POPSHIFT: A THERMODYNAMICALLY SOUND APPROACH TO ESTIMATE BINDING FREE ENERGIES BY ACCOUNTING FOR LIGAND-INDUCED POPULATION SHIFTS FROM A LIGAND-FREE MSM
Louis G. Smith, Borna Novak, Meghan Osato…·Gregory R. Bowman
The paper introduces PopShift, a method to estimate binding free energies by accounting for ligand-induced population shifts in protein conformations using Markov state models, showing improved accuracy over traditional methods.