Subject: Fw: CCL:HEME parameters

From: "Rebecca Rone" <[email-masked]>
Date: Fri, 19 May 2000 14:30:03 -0500

Dear Rachelle,

At one time in QUANTA we had worked out all of the porphyrin related groups.
As I recall it was necessary to explicitly detemine the correct single, 
double,  and resonant bonds as shown in either Metzler or similar textbooks.
You use the Chemnote facility for this. You may need to let the initial
geometry relax a little to get a flattened ring system. Just use several
cycles of minimization. At the time that we completed that parameter project
there were no "missing parameters". If you have trouble call the MSI support
line again.

Dr. Rebecca Rone
Rone Biotechnology Consulting

-----Original Message-----
From: Bienstock.Rachelle <[email-masked]>
To: [email-masked]' <[email-masked]>
Date: Tuesday, May 16, 2000 4:36 PM
Subject: CCL:HEME parameters

>
>Hi,
>
>Does anyone know if there are readily available force field parameters for
>hemes?  I searched the ccl archives and saw reference to AMBER parameters
>that were ftp-able from David Case at Scripps, however, when I went to the
>ftp site and looked in the pub directory, the AMBER heme parameters were
 no
>longer there.  In the 970 MSI distribution, there is a cvff_heme.frc file
in
>the irix6m3/bioxym_lib directory, however, I have been cautioned by Jodi
>Shaulsky,  Senior Scientist Scientific Support MSI, not to use these
>parameters as they are not "validated" and there are missing "parameters".
>
>Any recommendations appreciated and will be summarized for the list.
>Thanks, Rachelle
>
>Dr. Rachelle J. Bienstock
>Molecular Modeling and Structural Biochemistry
>NIH
>NIEHS / ITSS
>P.O. Box 12233 MD F0-01
>Research Triangle Park, NC 27709
>Telephone: (919) 541-3397
>E-mail: [email-masked]
>Office: Room F091
>
>