i know this forum is intended for charmm only, but i have a general question:
i would like to calculate "goodness-of-binding" of some ligand in order to compare between mutants. what do you think about the change in solvation energy between ligand alone and protein alone, to the complex, as a measure of binding energy (enthalpy)?
can you suggest something better?
(i don't need something very accurate, because it's only a comparative study)