Hi Nicole
No, ARG is not in the list of possible titratable residues.
Now, for a scientific question. As far as I know, and there is
substantial agreement in the the literature on this: arg is basically
never, ever, deprotonated. Its pKa is around 14 or 15. This of course
changes in very hydrophobic environments, but arg is not found in those.
If you wanted to have an arg inside a membrane, for instance, then it is
an issue, but that is a very starnge case.
adrian
On 8/29/13 10:31 AM, Nicole Ippolito wrote:
> Hello,
>
> I am currently learning Amber12 and constant pH simulations. I need to
> titrate a couple ARG residues; however, when I try to setup the .cpin file,
> I get an error stating that ARG is not in the list of titratable residues.
> I looked in the cpin_data.py and did not see ARG as an option. Is it
> possible to titrate ARG in constant pH simulations?
>
> Thank you for your help,
>
> Nicole
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--
Dr. Adrian E. Roitberg
Colonel Allan R. and Margaret G. Crow Term Professor.
Quantum Theory Project, Department of Chemistry
University of Florida
roitberg.ufl.edu
352-392-6972
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Received on Thu Aug 29 2013 - 08:00:03 PDT
