[gmx-users] protein-ligand complex

Justin Lemkul jalemkul at vt.edu
Sat Jan 18 21:11:56 CET 2014

On 1/18/14, 3:14 AM, Mahboobeh Eslami wrote:
> 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.

It's not my place to comment on how you should carry out the docking, nor is it 
the purpose of this list to advise on such matters.  Consult your adviser and 
colleagues who know more about what you are doing.



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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