Hello Divya,
The titratable residue names of these residues are CYS, LYS, and TYR. I suggest you also take a look at this nice tutorial: http://jswails.wikidot.com/explicit-solvent-constant-ph-md
Best,
Vinícius Wilian D. Cruzeiro, PhD
Postdoctoral Researcher
Department of Chemistry
Stanford University
Twitter: .vwcruzeiro
________________________________
From: Divya Rai <drai550.gmail.com>
Sent: Friday, October 29, 2021 7:19 AM
To: amber.ambermd.org <amber.ambermd.org>
Subject: [AMBER] Constant pH MD simulation
Hello everyone,
I have been trying to carry out a constant pH MD simulation using AMBER 18
with the help of the "Amber Advanced tutorial 18" for the first time.
However, for my system I now need to titrate CYS, LYS and TYR residues and
for which I need to know the titrable residue name of each which is not
mentioned in the tutorial.
I'd really appreciate it if anyone could help me out with this.
*Regards,*
*Divya Rai*
*Research Scholar*
*Department of ChemistryIndian Institute of Technology, Kharagpur*
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Received on Fri Oct 29 2021 - 08:30:02 PDT
