Re: [AMBER] Constant pH Molecular Dynamics for membrane protein

From: Jason Swails <>
Date: Sun, 18 Dec 2016 23:57:07 -0500

This same question was asked just a few days ago. You can find the
beginning of the thread here:


On Sun, Dec 18, 2016 at 9:01 PM, 上海科技大学 吴萌 <>

> 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"(
>, 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. So is
> any other methods to apply the CpHMD for membrane protein?
> I am looking forward to receiving your reply. Thanks!
> Sincerely,
> Meng,Wu
> _______________________________________________
> AMBER mailing list

Jason M. Swails
AMBER mailing list
Received on Sun Dec 18 2016 - 21:00:03 PST
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