On Mon, Aug 24, 2015 at 3:03 PM, George Tzotzos <gtzotzos.me.com> wrote:
> Thank you Jason,
>
> Just a clarification.
>
> I quote your message:
>
> >> In the affirmative is there a way to validate this?
> >>
> >
> > In the single-trajectory processing (where you get a frame-by-frame
> > difference between bound and unbound SASAs), there's no other explanation
> > for a difference in SASA, so the ligand *must* be the culprit.
>
> Do you mean single or three-trajectory processing?
>
The single trajectory protocol, as defined in the MM/PBSA parlance.
HTH,
Jason
--
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Mon Aug 24 2015 - 12:30:05 PDT
