[gmx-users] constant protonation state MD

[shahid nayeem]

Thanks a lot Erik. Could I get some reference based on which you say that
much of the structural biology will be largely unaffected.

Shahid


On Fri, May 3, 2013 at 1:05 PM, Erik Marklund <erikm at xray.bmc.uu.se> wrote:

> There's no general answer to that. Proton conductivity measurements, for
> instance, will be horribly wrong without dynamic protonation. Much (but not
> all) structural biology, however, will be largely unaffected.
>
> Erik
>
> On 3 May 2013, at 04:30, shahid nayeem <msnayeem at gmail.com> wrote:
>
> > Dear all
> >
> > Can someone enlighten me on the reliability of the results obtained from
> > constant protonation state (assigned by different pKa value at different
> > pH) MD simulation. Also want to know its reliability in case of implicit
> > solvation model such as PB/GB calculation.
> >
> > Shahid
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