Hi,
I'm certainly no MM-GBSA expert, but that sounds like a pretty good
agreement to me (if the energy differences had the same sign). Given that
the potential influence of the mutation on the conformational ensemble is
ignored (on top of the other approximations of the MM-GBSA method), I think
you can only expect a qualitative agreement for most systems.
(experts, please correct me if I'm wrong...)
Marc
On 22 Jun 2011 01:44, "caobb0214" <caobb0214.163.com> wrote:
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Received on Wed Jun 22 2011 - 00:30:03 PDT
