On Tue, May 26, 2015 at 1:53 PM, George Tzotzos <gtzotzos.me.com> wrote:
> I’d appreciate any clarifications regarding the decomposition output and
> in particular “interactions” of specific residues with THEMSELVES.
>
> Example of a ligand in complex with a receptor:
>
> Resid 1 Resid 2 TOTAL
>
> 0VA 126 0VA 126 9.97
>
Atoms of 0VA interacting with other atoms of 0VA (i.e., an intra-residue
interaction).
> An associated question is whether the sum of the totals of pairwise
> interactions should be equal or nearly equal to deltaG-binding of the
> ligand.
>
Yes, I think they should be equal, but I might be forgetting about
something.
HTH,
Jason
--
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Tue May 26 2015 - 12:30:02 PDT
