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 <jalem...@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? Yes. -Justin -- ================================================== 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 jalem...@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-requ...@gromacs.org. -- 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-requ...@gromacs.org.
