[gmx-users] gromos ffG653a6 parameters for MTSET

[Evelyne Deplazes]

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) ?

thanks

-- 
Evelyne Deplazes

PhD student
Theoretical Chemistry group
University of Western Australia
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