[gmx-users] Heavy metals parameterisation

Justin Lemkul jalemkul at vt.edu
Tue Apr 11 14:12:09 CEST 2017

On 4/10/17 8:54 AM, Alex Mathew wrote:
> Thanks Justin,
> I am looking for the effect of heavy metals in channel proteins. Could you
> please provide me some links or paper to where i can start QMMM.

That's a bit of a broad statement.  If you're looking at something like 
transport through a channel, QM/MM may not be practical, depending on the 
resources available to you.  But you can get yourself started with a simple 
Google search, and there are a number of good review articles.



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


More information about the gromacs.org_gmx-users mailing list