[gmx-users] Serinprotease inhibited by DFP

[David van der Spoel]

mmblum at bpc.uni-frankfurt.de wrote:
> Dear all,
> 
> I try to get an MD simulation running of a serin protease where the 
> active site serin is inhibited by Diisopropylfluorophosphate (DFP). I 
> know there is a topology for phosphoserin but how do I get a topology 
> for the additional isopropyl groups and how do I treat this "special" 
> amino acid?

try reading the appropriate force field papers for info. then check 
gromacs manual chpater 5.

> 
> Help is very much appreciated!
> 
> Cheers
> 
> Marc-Michael Blum
> 
> ----------------------------------
> Institute of Biophysical Chemistry
> J.W. Goethe University
> Frankfurt - Germany
> 
> _______________________________________________
> gmx-users mailing list    gmx-users at gromacs.org
> http://www.gromacs.org/mailman/listinfo/gmx-users
> Please don't post (un)subscribe requests to the list. Use the www 
> interface or send it to gmx-users-request at gromacs.org.
> Can't post? Read http://www.gromacs.org/mailing_lists/users.php


-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++