AMBER Archive (2009)

Subject: Re: [AMBER] charges for heme-cys in p450

From: FyD (fyd_at_q4md-forcefieldtools.org)
Date: Fri Oct 23 2009 - 05:57:43 CDT

Dear Jaya,

> I am trying to run molecular dynamics on a protein-inhibitor
> complex of P450
> enzyme 1A1. Oda et al (J. Comp. Chem., 2005, 818) have used
> quantum chemical
> calculations with five-coordinated Fe(III) mimicking the sextet spin state
> of P450s to obtain the RESP charges and force-field parameters. As the
> heme-cys residue in my P450 is the same one, will it be advisable
> to use the
> charges and force field derived by Oda for my MD run? or should I redo the
> quantum chemical calculations? Thanks for the advice.

I would say that you should use what is published or have a good
reason for not using what is published - showing that what you did
present some advantages... Studying by QM such a complex is quite time
consumming.

regards, Francois

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