(unknown charset) [AMBER] About Constant pH Molecular Dynamics

From: (unknown charset) 上海科技大学 吴萌 <wumeng.shanghaitech.edu.cn>
Date: Thu, 15 Dec 2016 09:49:50 +0800

Hi,
    I want to study the change of the protonation states of a channel protein under different pH by MD simulation. I have tried "Constant pH MD Example Calculating pKas for titratable side chains in HEWL"(http://ambermd.org/tutorials/advanced/tutorial18/), but a main problem is that my ptotein is a membrane protein, and maybe the Generalized Born implicit solvent method in the tutorial is unsuitable for my system. I still want to try the CpHMD method, so I really need your suggestions.
    I am looking forward to receiving your reply. Thanks!


Sincerely,
Meng,Wu
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Received on Wed Dec 14 2016 - 18:00:02 PST
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