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

[Justin Lemkul]

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

-- 
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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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