[gmx-users] gromos ffG653a6 parameters for MTSET

Mark Abraham Mark.Abraham at anu.edu.au
Fri Apr 9 07:32:49 CEST 2010

On 9/04/2010 1:21 PM, Evelyne Deplazes wrote:
> Hi gmx-users
> I am running a simulation on protein mutant that contains a cysteine
> with a MTSET (methanethiosulfonate ethyltrimethyl ammonium OR
> 2-(trimethylammonium)ethyl methanethiosulfonate). since its not a
> standard residue or solvent there are no parameters in the gromos force
> field. Yet the molecule seems to be commonly used by experimentalists
> but I can only find a single reference of simulation studies. Does
> anyone know of some simulation studies or even has force field
> parameters for MTSET (or any of the methanethiosulfonate reagents) ?

I don't know of any. It'd be rare enough for any force field to have 
sulfate parameters, never mind thiosulfonate. Consider the points 
mentioned here 


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