Happy New Year, all!
Has anyone developed ff03-consistent parameters/charges for
phosphorylated amino acids? I've noted at least one published set for
ff94/ff96/ff99/ff99sb-compatible parameters [1] (conveniently
collected in the contributed parameters database [2]) but haven't come
across a ff03-consistent set.
For the curious, we're interested in fiddling with free energy
calculations to phosphorylated and unphosphorylated forms of MAP
kinases.
Cheers,
John
[1] N. Homeyer, A.H.C. Horn, H. Lanig, H. Sticht. AMBER force field
parameters for phosphorylated amino acids in different protonation
states: phosphoserine, phosphothreonine, phosphotyrosine and
phosphohistidine. J. Mol. Model. 2006, 12, 281-289.
[2]
http://pharmacy.man.ac.uk/amber/
--
Dr. John D. Chodera <jchodera.gmail.com> | Mobile : 415.867.7384
Postdoctoral researcher, Pande lab | Lab phone : 650.723.1097
Department of Chemistry, Stanford University | Lab fax : 650.724.4021
http://www.dillgroup.ucsf.edu/~jchodera
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Received on Wed Jan 02 2008 - 06:07:27 PST
