Reply To: How to estimate the effect of a mutation on the binding energy?

[Anonymous]

I’ve asked around to see if there’s a DDG app already present in 3.2.

If not, doing it with fixbb is pretty simple:
1)Get PDBs of the bound complex and each monomer.
2)Calculate dG of binding by packing them separately subtracting their scores AB-A-B.
3)Do 2) again with the mutation in place (via resfile)
4) subtract 3 from 2 and you have ddG.