Re: [AMBER] Explicit solvent constant pH simulation

From: Jason Swails <>
Date: Fri, 31 Jan 2014 08:10:37 -0500

On Fri, 2014-01-31 at 13:58 +0200, Thomas Evangelidis wrote:
> Dear Prof Roitberg,
> Will explicit solvent constant pH be applicable in protein-membrane
> simulations?

This will be a challenge. The model still uses a GB implicit solvent
potential to evaluate protonation state changes. Such a GB model would
probably need to be trained on such systems, but you could certainly

> Could it be coupled with accelerated MD?

I'll make the (simple) adjustment I think is needed to enable that, but
it's untested.

All the best,

Jason M. Swails
Rutgers University
Postdoctoral Researcher
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Received on Fri Jan 31 2014 - 05:30:03 PST
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