Re: Free energy perturbation of a double mutant

From: Chris Chipot (
Date: Tue Nov 06 2007 - 17:03:51 CST


Concomitant mutation of several residues is possible. There is, in
principle, no limitation. Since free energy is a state function,
you can mutate the first residue prior to mutating the second,
which could serve as a consistency check.


jia a écrit :
> Dear all,
> Is there a possible way to calculate delta G of a double mutant using free
> energy perturbation method in NAMD? Would it be the same as a single mutant?
> Thanks.
> Jiancong

Chris Chipot, Ph.D.
Equipe de dynamique des assemblages membranaires
Unité mixte de recherche CNRS/UHP No 7565
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