[gmx-users] Issue regarding MN+2

[Justin Lemkul]

On 12/30/17 12:23 AM, Amir Zeb wrote:
> Alright Dr. Justin,
>
> Is it kindly possible to get CHARMM-compatible parameters for Mn2+ which
> you haven't included in the port?
> I'm searching the literature too to find something worthy.

The parameters that we consider compatible with CHARMM are 
dx.doi.org/10.1021/jp309150r

We have used them recently in a protein that coordinates Mn2+ via His, 
which requires additional bonded parameters for proper coordination, see 
https://doi.org/10.1128/AAC.01572-17 (parameters in the SI).

-Justin

-- 
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Justin A. Lemkul, Ph.D.
Assistant Professor
Virginia Tech Department of Biochemistry

303 Engel Hall
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jalemkul at vt.edu | (540) 231-3129
http://www.biochem.vt.edu/people/faculty/JustinLemkul.html

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