[gmx-users] increase the concentration of protein or drug
jalemkul at vt.edu
Sun Apr 19 17:20:19 CEST 2015
On 4/19/15 9:07 AM, elham tazikeh wrote:
> Dear GMX users
> I d like to know about the way of increasing protein concentration in
> protein-ligand simulation.
> Also increasing the drug concentration ( we know there are specific places
> for ligand in the protein surface and we can not increase drug
> Unfortunately i still did not get any compelete response.
concentration = (number of moles) / volume
Either (1) increase the number of molecules in the box of (2) adjust the size of
Increasing protein concentration generally may become impractical with method
(1) depending on the size of the protein.
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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