[EMAIL PROTECTED] 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
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--
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
[EMAIL PROTECTED] [EMAIL PROTECTED] http://folding.bmc.uu.se
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