[gmx-users] protein-ligand complex

Mahboobeh Eslami mahboobeh.eslami at yahoo.com
Sat Jan 18 09:16:35 CET 2014

dear justin
I thank you for your friendly guide
Can I assume some of torsion steady and don't change them for getting results better of docking  ? can i reduce rotatable bonds for my ligand in docking process then do MD simulation? 
if i reduce rotatable bonds, i will get much better results of docking.
Your sincerely

On Friday, January 17, 2014 7:03 PM, Justin Lemkul <jalemkul at vt.edu> wrote:

On 1/17/14, 10:23 AM, Mahboobeh Eslami wrote:
> dear justin
> Some articles mentioned that the  protein simulation in water before docking can
> improve the docking results. Do you think that this is true?




Justin A. Lemkul, Ph.D.
Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 601
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

jalemkul at outerbanks.umaryland.edu | (410) 706-7441

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