Re: [AMBER] Electrostatic energy calculated by MD in MM/GBSA

From: Jason Swails <>
Date: Fri, 18 Jul 2014 14:17:38 -0700

On Jul 18, 2014, at 1:59 PM, menwer momo <> wrote:

> is it ok if I say that this mutation might have led to relaxation of the alpha helix in which it exist , which might led to other favorable electrostatic interactions between its neighboring atoms.

It's best only to say that if you have actual structural arguments to back this up (like certain distances, for example). After all, you should have the trajectories to do this analysis.

> It did also decreased the unfavorable electrostatic contribution to solvation as estimated by GB. as the positive value for this one became smaller.

Jason M. Swails
Rutgers University
Postdoctoral Researcher
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Received on Fri Jul 18 2014 - 14:30:02 PDT
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