AMBER: Protonation states in Constant pH Simulations

From: Neil Bruce <Neil.Bruce.postgrad.manchester.ac.uk>
Date: Wed, 16 Apr 2008 13:54:44 +0100

Dear Amber Users

I apologise if my question is answered in the manual, or elsewhere on
the reflector, but I am unable to find the information I need. The
manual states the state 0 corresponds to deprotonated ASP and GLU,
protonated LYS and TYR, and doubly protonated HIS residues. I was
wondering what protonation positions the other states of HIS residues
correspond to.

Thanks

Neil
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Received on Fri Apr 18 2008 - 21:19:47 PDT
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