Comparison of Methodologies for Absolute Binding Free Energy Calculations of Ligands to Intrinsically Disordered Proteins
Michail Papadourakis, Zoe Cournia, Antonia S. J. S. Mey, Julien Michel
This study compares ABFE and MSM methods for calculating binding free energies of a small molecule to an IDP, finding that MSM provides more consistent results.
Journal of Chemical Theory and Computation · Oct 28, 2024Peer-reviewedBiophysics