A question about using MM-GBSA:
I was just wondering about thoughts anyone might have as to whether
counterions neutralizing a ligand charge should be included with
receptor or ligand in MM-PBSA type calculations. I have a negatively
charged ligand, neutralized with a sodium counterion. I'm guessing I
should throw it in with the receptor.
Thanks,
Mike Ford
Received on Thu Oct 03 2002 - 12:27:27 PDT
