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 - 18:00:02 PDT
