MM/PBSA binding free energies (kJ/mol) of wild-type and mutant AIRE-PHD1/H3K4me0 complexes.
difference between wild-type and mutant experimental binding free energies.3
computational binding free energies.4
difference between computational binding free energies of wild-type and mutant complex.5
polar solvation term.7
polar term (sum of coulombic and polar solvation terms).8
van der Waals term.9
non-polar solvation term.10
non-polar term (sum of van der Waals and non polar solvation terms).
Standard errors are given in parentheses.