[gmx-users] protein-ligand complex
mahboobeh.eslami at yahoo.com
Fri Jan 17 16:23:13 CET 2014
Some articles mentioned that the protein simulation in water before docking can improve the docking results. Do you think that this is true?
Thank you for your helpful answers
On Friday, January 17, 2014 6:36 PM, Justin Lemkul <jalemkul at vt.edu> wrote:
On 1/17/14, 9:54 AM, Mahboobeh Eslami wrote:
> dear justin
> thanks a lot
> if i use flexible receptor in docking process, must i change the coordinates
> of the protein as initial configuration in the MD simulation?
No, that doesn't make any sense and only serves to add another variable into an
already unclear situation.
Justin A. Lemkul, Ph.D.
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
Gromacs Users mailing list
* Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting!
* Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
* For (un)subscribe requests visit
https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-request at gromacs.org.
More information about the gromacs.org_gmx-users