[AMBER] Prediction of the protonation state for the ensemble of pdb structures

From: James Starlight <jmsstarlight.gmail.com>
Date: Wed, 27 Aug 2014 11:40:51 +0400

Dear Amber users!

I'm looking for the software for the prediction of the protonation states
of the titrable (asp, glu, his) residues for the ensemble (not single) of
the pdb structures. E.g I've made 100 models of my protein by modeller
which are differs in the conformation of the flexible loop where there were
alot of His, Asp and Glu residues. Depending on the conformation of the
loop this residues can be buried or exposed to solvent so it's protonation
states is differ. I'd like to obtain some statistics of the possible
protonation states for the given set of the structures differs in the
conformation of this flexible loop.

 I'll be very thankful for any suggestions.

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Received on Wed Aug 27 2014 - 01:30:03 PDT
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