[gmx-users] Making disulfide bonds between protein and glutathion (GSH)

[Vy Phan]

Many thanks Justin :)

Tuong Vy

2015-05-28 21:01 GMT+09:00 Justin Lemkul <jalemkul at vt.edu>:

>
>
> On 5/27/15 10:23 PM, Vy Phan wrote:
>
>> Dear Gromas User,
>> I want to making disulfide bonds between protein and glutathion (GSH).
>> The topology for GSH I got from Produg serve.
>>
>
> Don't do this; the topology will be of very poor quality.  See
> http://pubs.acs.org/doi/abs/10.1021/ci100335w
>
>  Could you please show me how I can make the disulfide bons  between
>> protein
>> and GSH?
>>
>>
> Add an entry in specbond.dat
>
> http://www.gromacs.org/Documentation/File_Formats/specbond.dat
>
> -Justin
>
> --
> ==================================================
>
> Justin A. Lemkul, Ph.D.
> Ruth L. Kirschstein NRSA Postdoctoral Fellow
>
> Department of Pharmaceutical Sciences
> School of Pharmacy
> Health Sciences Facility II, Room 629
> University of Maryland, Baltimore
> 20 Penn St.
> Baltimore, MD 21201
>
> jalemkul at outerbanks.umaryland.edu | (410) 706-7441
> http://mackerell.umaryland.edu/~jalemkul
>
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