Re: [AMBER] P450 ff from Rydberg et al.

From: case <>
Date: Tue, 8 Jun 2010 14:25:47 -0400

On Tue, Jun 08, 2010, Renata KWIECIEN wrote:
> Since the beginning of the simulation I observe elongation of the distance
> between iron (heme) and sulfur (CYS, axial ligand of heme) from 2.34 A in
> the X-ray structure to 3.25 A average over 2ns production run. This
> elongation is systematic, just in one case the distance was longer – 5.1 A
> averaged over 2 ns production run.

Is there a bond between iron and sulfur? If there is supposed to be one, are
you sure it is present in your simulations?


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Received on Tue Jun 08 2010 - 11:30:06 PDT
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