Subject: Parameters for Heme group

From: Weifan Zheng <[email-masked]>
Date: Thu, 24 Nov 1994 15:21:12 -0500 (EST)

Dear netters,

o I am modeling cytochrome P450 enzymes. I wonder if anybody knows:

   (1) any parameters ( Molecular Mechanics force field parameters ) for HEME
       group;
   (2) what is the suitable way to calculate atomic charges of the  
       atoms of HEME group including Fe.

o Does anybody know the email address for the following people ?

   Dr. D. A. Giammona, Dr. D.A. Case, Dr. M. A. Lopez  
   Dr. Rick L. Ornstein

Any information may help.

Thank you!

Weifan  

[email-masked]

Lab for Molecular Modeling
School of Pharmacy
UNC-Chapel Hill
NC 27599-7360