[gmx-users] Heavy metals parameterisation

Justin Lemkul 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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