MM/PBSA binding free energies (kJ/mol) of wild-type and mutant AIRE-PHD1/H3K4me0 complexes.

1

experimental binding free energy as measured in [15], [20].

2

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

coulombic term.

6

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.