The MM/PBSA and MM/GBSA methods to estimate ligand-binding affinities

INTRODUCTION: The molecular mechanics energies combined with the Poisson-Boltzmann or generalized Born and surface area continuum solvation (MM/PBSA and MM/GBSA) methods are popular approaches to estimate the free energy of the binding of small ligands to biological macromolecules. They are typicall... View More