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February 16, 2011 at 1:13 am
#5030

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.