[gmx-users] Query regarding phosphothreonine parameters

Justin A. Lemkul jalemkul at vt.edu
Mon Sep 7 12:25:58 CEST 2009

nikhil damle wrote:
> Hello,
> Where will I get Phosphothreonine parameters ? I have tried to 
> incorporate gamma-Phosphate parameters from ATP in the threonine residue 
> but in vain.

The answer for parameterization is always the same:


There are parameters out there for phosphorylated amino acids, compatible with 

Hansson, Nordulund, and Aqvist. (1997) J. Mol. Biol. 265: 118-127.

But simply saying you've tried and failed is useless.  If you describe which 
force field you're trying to use, what you've done, and what the actual problem 
is, you're likely to inspire someone to help you.


> regards,
> Nikhil
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Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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