Re: [AMBER] problem with heme parameters bound to HIS

From: case <>
Date: Thu, 24 Oct 2013 16:17:54 -0400

On Fri, Oct 18, 2013, wrote:

> I realized from the previous amber forum emails as well as this one that using
> the united ff for heme bound to His is not the most up-to-date approach. I am
> also aware of the recent publications on heme ff bound to Cys in case of
> cytochromes. However, in my system of interest I need a penta-coordinated Heme
> with His bound to it. What according to you would be the best approach.

I'd start from some existing heme parameterization (say that for cytochrome
P450) and make any modifications you need. (Google on "amber cytochrome p450")

...good luck...dac

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Received on Thu Oct 24 2013 - 13:30:03 PDT
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