[gmx-users] Re: phosphotyrosine

[Graham Smith]

I'm also trying to make phosphoaminoacids (phospho-Y, S and T). 
I'd be interested to know if anybody else has tried it. 

I found a pdf on the web 
publications.uu.se/theses/fulltext/91-554-5148-9.pdf 
where they did some qm/mm on protein tyrosine kinases with modified
gromos-87, and also compared with charmm-22. They used 
(modified gromos) parameters from  
Hansson, Aqvist et al JMB vol 265 118-27 (1997)
The ref for charmm stuff is Feng et al, JACS v 118 11265-77 (1996)

so I'm basing the modified residues on Hansson. I'll send an itp file
to gmx-users in a few days so we can compare notes. I'm also 
worried about whether I want -PO4^{2-} or -PO4H^{-}

-Graham 

########################################################################

Dr. Graham R. Smith, 		       Department of Biological Sciences,  
Biomolecular Modelling Laboratory,     Biochemistry Building,              	
Cancer Research UK, 		       Imperial College of Science,        	
44 Lincoln's Inn Fields, 	        Technology & Medicine,             	
London WC2A 3PX,		       London SW7 2AZ,                     	
U.K. 				       U.K.                                	
Tel: +44-(0)20 7269 3348 	       Tel: +44-(0)20 7594 5734            	
email: graham.smith at cancer.org.uk	
URL: http://www.bmm.icnet.uk/~smithgr