[gmx-users] Check stability of complex

Justin Lemkul jalemkul at vt.edu
Thu May 25 20:57:26 CEST 2017

On 5/25/17 5:19 AM, Kashif wrote:
> Hi
> I have simulated my protein drug complex for 20 ns. My protein size was
> actually 600 amino acid residues but I have simulated only docked portion
> of my protein which was only about 300 aa residues. Now I want to see the
> effect of rest of my protein sequences on the stability of this 300 aa+drug
> complex.
> How to do that?

Simulating the whole 600-residue protein is where I'd start.



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


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