[gmx-users] constant protonation state MD
erikm at xray.bmc.uu.se
Fri May 3 09:35:18 CEST 2013
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.
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.
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