AMBER Archive (2003)

Subject: RE: AMBER: charge of IRON in HEME!!

From: Ming Lei (MILei_at_clarku.edu)
Date: Fri Sep 05 2003 - 13:15:32 CDT

Hi,

I think one paper is helpful for you.

Role of protein environ ment in Horseradish Peroxidase Compound I
formation: molecular dynamics simulation of Horseradish peroxidase-
HOOH complex. JACS 2000, 122:18-25

Maybe it is useful to contact with the author of this paper. I tried to
get the stable structure using ab initio method. But I was failed because
heme is difficult to get a convergence result in Gaussian 98( as you
said, it is difficult to do the calculation for the system including Fe
atom).

Wish it could help!

Ming

-----Original Message-----
From: Qiang Lu [mailto:qiangl_at_uci.edu]
Sent: Thursday, September 04, 2003 8:41 PM
To: Pradipta Bandyopadhyay
Subject: Re: AMBER: charge of IRON in HEME!!

Hi Pradipta,

You'd better not use +3 for iron. I used +2 for zinc before. The
result is not reasonable. You can try DFT B3lyp6-311+g* . 

-- 
Best regards,
 Qiang                            mailto:qiangl_at_uci.edu

=================Original message text===============

 Hi,

   I am wondering what is the best way to get charges of IRON in HEME. I
have IRON in +3 state. How people do it - just RESP using HF ESP (HF is
usually terrible for Fe containing molecules though)? Do people put some
constraints on the charge of Iron?

thanks.

        Pradipta

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