[gmx-users] increase the concentration of protein or drug

Justin Lemkul 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
> concentration)
> 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 
the box.

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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