In this overview, Qui and coworkers showed the effects of entropic contribution, computed by interaction entropy (IE) approach, in MM/GBSA calculations in order to estimate the binding free energy analyzing residues contributions through computational alanine scanning from a single MD trajectory. It's important to consider entropy calculations because when neglected, the predicted free energies could be overestimated and that could lead to a false hot spot.
In this overview, Qui and coworkers showed the effects of entropic contribution, computed by interaction entropy (IE) approach, in MM/GBSA calculations in order to estimate the binding free energy analyzing residues contributions through computational alanine scanning from a single MD trajectory. It's important to consider entropy calculations because when neglected, the predicted free energies could be overestimated and that could lead to a false hot spot.