I got it, thank you very much.
2014-10-16 17:51 GMT-07:00 Jason Swails <jason.swails.gmail.com>:
> On Thu, Oct 16, 2014 at 8:29 PM, jinfeng liu <jinfengliu1119.gmail.com>
> wrote:
>
> > Ok, thanks for your reply. Because I am new to Constant pH MD simulation,
> > so I still have a question. The Arg residue is not titratable in Amber
> with
> > constant pH method, so, why is that ?
> >
>
> Because nobody bothered to compute the deprotonated charges or the
> reference energy. Its pKa is quite a bit higher than even Lysine (by ~2 pK
> units), so it is far less likely to titrate at any biologically relevant
> pH.
>
>
>
> --
> Jason M. Swails
> BioMaPS,
> Rutgers University
> Postdoctoral Researcher
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Received on Thu Oct 16 2014 - 18:30:02 PDT
