[gmx-users] Phosphohistidine parameters

Eddie Mende pckboy at gmail.com
Thu Feb 7 12:14:18 CET 2008


I just found a page with amber forcefield parameters for phosphohistidine
however these are to be used by the AMBER program
Is it easy (or is there any util) that I can use to translate parameters 
form one
format into another?.

Justin A. Lemkul wrote:
> Eduardo,
> To my knowledge, no parameters exist for phosphorylated histidine.  You will
> have to derive them in a manner consistent with the original forcefield.  If
> you are interested in breaking the His-PO3 bond, you will need to do some
> fairly rigorous QM/MM, for which an all-atom force field is the only way to go
> (Amber or OPLSAA).  Sorry to say, I do not have parameters available for either
> of these force fields that include your phosphorylated species.
> -Justin

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