[gmx-users] Serinprotease inhibited by DFP

[mmblum at bpc.uni-frankfurt.de]

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?

Help is very much appreciated!

Cheers

Marc-Michael Blum

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Institute of Biophysical Chemistry
J.W. Goethe University
Frankfurt - Germany