AMBER Archive (2004)

Subject: Re: AMBER: Heme parameters

From: David A. Case (case_at_scripps.edu)
Date: Tue Jun 01 2004 - 14:20:56 CDT

On Tue, Jun 01, 2004, Gustavo Pierdominici Sottile wrote:

> I am looking for heme parameters appropriate for a
> five-coordinate(deoxy) heme and others appropiate for
> a six-coordinate (ligand bound) myoglobin. Are there two different set of
> parameters for the five-coordinate and six-coordinate situations?.
> Since I found almost all the articles using the CHARMM heme parameters,
> I would also like to know if the AMBER heme parameters were also
> extensively used.

There are some (old!) values that you could use to get started in
$AMBERHOME/dat/contrib/heme. These are also available at

    http://pharmacy.man.ac.uk/amber/

But some heme protein expert should really do an updated job here!

...dac

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