AMBER Archive (2006)

Subject: Re: AMBER: Heme parameters

From: Weihua Li (whli.ecust_at_gmail.com)
Date: Wed Aug 09 2006 - 21:44:15 CDT


Hi Marcelo,
      You can refer to these papers: Proteins:structure,Function, and
Bioinformatics 62:1074-1087,2006; 64:147-155,2006. Besides,you may also ask
Dr.Danni L. Harris to get the force field parameters of HEME in P450s.

Good luck,
Weihua Li

2006/8/10, Marcelo Puiatti <marcelo.puiatti_at_gmail.com>:
>
> hello, Im trying to calculate RESP charges for an Fe(IV) hexacoordinated
> model complex. First Ive calculated the ESP Fit charges with the g03
> keyword pop=MK but the program need the Merz/Kollman radii of Iron.
> Could some help to estimate a value for this radius?
>
> Thanks
>
> Marcelo
>

-- 
Best regards,
Weihua

============================== Weihua Li Lab of Molecular Modeling and Design School of Pharmacy East China University of Science and Technology Mailbox 268 130 Mei Long Road Shanghai 200237,China Tel:+86-21-64251190 E-mail: whli.ecust_at_gmail.com

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