[gmx-users] Heavy metals parameterisation
jalemkul at vt.edu
Mon Apr 10 00:48:20 CEST 2017
On 4/9/17 6:04 AM, Alex Mathew wrote:
> Dear Gromacs users,
> I would like to study heavy metals (cadmium, mercury, lead, Arsenic,
> platinum and Chromium) interaction with proteins using charm36 ff. Where
> and how I can get parameters for these heavy metals ions.? If it is not
> available where i should start, to develop the parameters for the same.
These are the only parameters I know of:
But while they reproduce hydration free energies quite well, realize that no one
has looked at their interactions with proteins, and additive models for any
multivalent species are intrinsically very crude and therefore standard MM
approaches may be inappropriate, depending on what you're trying to do. QM/MM
is much more common in these cases.
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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