[gmx-users] Thiolate cysteine

[Sathish Kumar]

Thank you sir


On Mon, May 6, 2013 at 4:39 PM, Justin Lemkul <jalemkul at vt.edu> wrote:

>
>
> On 5/6/13 7:03 AM, Sathish Kumar wrote:
>
>>   I want to do simulation of protein at pH 12, in this case experimentally
>> reported that the disulphide bonds of protein was broken and sulphurs
>> become S negative  . Can you please tell me making of disulphide as S-
>>  and
>> S- is it correct and how to set force field to this.
>>
>
> Some force fields (like the Amber parameter sets and some others) have the
> CYM residue, which is the thiolate form of cysteine.  Find which force
> fields have this residue, read about their use, and make a choice based on
> what you find.
>
> -Justin
>
> --
> ==============================**==========
>
> Justin A. Lemkul, Ph.D.
> Research Scientist
> Department of Biochemistry
> Virginia Tech
> Blacksburg, VA
> jalemkul[at]vt.edu | (540) 231-9080
> http://www.bevanlab.biochem.**vt.edu/Pages/Personal/justin<http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin>
>
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-- 
regards
M.SathishKumar