AMBER Archive (2009)
Subject: [AMBER] LYS-ASP
From: s. Bill (s_bill36_at_yahoo.co.uk)
Date: Fri Nov 27 2009 - 15:47:28 CST
I have one LYS residue close to ASP residue. According to QM calculation, it seems to be LYN and ASH, i.e. the proton prefers to be transefered to the carboxylate group rather than to stay on the amine group. So, which form the correct one for my simulation, LYS-ASP or LYN-ASH?
thanks in advance
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