[gmx-users] Issue regarding MN+2

Justin Lemkul jalemkul at vt.edu
Sat Dec 30 17:15:05 CET 2017

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 

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

303 Engel Hall
340 West Campus Dr.
Blacksburg, VA 24061

jalemkul at vt.edu | (540) 231-3129


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