Heme calculations (SUMMARY)
Some days ago I placed the following question:
>Dear netters,
>can anybody point me to some fundamental publication about ab intio
>calculation of hemes? In particular I would be glad to know which basis
>set is best suited for calculating spin delocalization from iron to heme.
Here I enclose the answers I got. Thank you very much to all who aswered.
Mauro
============================================
Mauro Andrea Cremonini, PhD
Food Science and Technology Laboratory
University of Bologna
Via Ravennate 1020 - Cesena - Italy
FAX:+39.547.382348
e-mail: mauro at.at carbon.foodsci.unibo.it
73 de IK4QIX
============================================
===================SUMMARY STARTS HERE===================
Dear Mauro,
You may find some useful references reganding ab inito heme
calculations in our paper:
W.Nowak and J.-L.Martin, "Towards understanding of qunatum
factors in small ligand geminate recombination to heme proteins",
published in the proceedings of
"Quantum Mech. Simul. Methods for Studying Biological Systems. Les
Houches Workshop 1995 (Pub. 1996). Eds. D.Bicout, M.Field, Springer,
Berlin, Germany; pp.257-270.
These are somewhat old but anyhow may be useful for you.
Please summarize responses.
WIth kind regards,
Wieslaw Nowak
===============================================================
>From rohmer at.at quantix.u-strasbg.fr Mon Oct 6 15:32:40 1997
Date: Mon, 6 Oct 1997 12:33:33 +0200 (DFT)
From: rohmer at.at quantix.u-strasbg.fr
To: mauro at.at carbon.foodsci.unibo.it
Subject: Re: CCL:ab initio calculation on heme
Dear Mauro,
I did sometimes ago a series of ab initio calculations
on the heme (and on other metalloporphyrins as well)
We used double-zeta types basis sets (and even triple-zeta
for the outer shells)
Some references:
REVIEW ARTICLE:
Ab initio calculation of metalloporphyrins,
A. Dedieu, M.-M. Rohmer, A. Veillard,
Advances in Quantum Chemistry, P.O. Lowdin ed., Vol 16, p. 43,
Academic Press, New York 1982.
OTHER ARTICLES:
Oxygen binding to manganese porphyrin. An ab initio calculation.
A. DEDIEU et M.M. ROHMER, J. Am. Chem. Soc., 99 (1977) 8050.
Electronic and structural aspects of the dioxygen complexes of
metalloporphyrins. An ab initio study.
A. DEDIEU, M.M. ROHMER, H. VEILLARD et A. VEILLARD, Nouv. J.
Chim., 3 (1979) 653.
Electronic structure and properties of model oxy- and carboxy
ferrous cytochrome P450 : comparison of semi-empirical and ab
initio calculations.
M.M. ROHMER et G.H. LOEW, Int. J. Quant. Chem., Quantum Biology
Symposium, 6 (1979) 93.
Theoretical studies of the structure of heme models.
A. VEILLARD, A. DEDIEU et M.M ROHMER dans : Horizons of Quantum
Chemistry (B. Pullman et K. Fukui eds.) D. Reidel, Holland,
(1980) p. 197.
Electronic spectra of model oxy, carboxy P450 and carboxy heme
complexes.
G.H. LOEW et M.M. ROHMER, J. Amer. Chem. Soc., 102 (1980) 3655.
Calculated ground-state properties and optical spectrum of model
carbonylheme complexes.
Z.S. HERMAN, G.H. LOEW et M.M. ROHMER, Int. J. Quant. Chem.,
Quantum Biology Symposium, 7 (1980) 137.
Structure, spectra and function of model cytochrome P450.
G.H. LOEW, Z.S. HERMAN, M.M. ROHMER, A. GOLDBLUM et A.
PUDZIANOWSKI, Annals of the New-York Academy of Sciences, 367
(1981) 192.
Structure and properties of a model of deoxyheme. An ab initio
SCF calculation.
M.M. ROHMER, A. DEDIEU et A. VEILLARD, Chem. Phys., 77 (1983)
449.
Conformational preferences of the axial ligands in some
metalloporphyrins. A theoretical study.
M.M. ROHMER, A. STRICH et A. VEILLARD, Theoret. Chim. Acta, 65
(1984) 219.
Electronic ground state of iron(II)porphyrin. Ab initio SCF and
CI calculations and computed electron deformation densities.
M.M. ROHMER, Chem. Phys. Letters, 116 (1985) 44.
Electronic structure of metalloporphyrins. Ab initio CI Calcu-
lations.
M.M. ROHMER dans : Quantum Chemistry. The Challenge of Transition
Metals and Coordination Chemistry. NATO ASI series 176, A.
Veillard ed., Reidel (1986) 377.
Photochemical cleavage of the metal-carbon bond in aluminium
porphyrins : insights from ab initio calculations.
M.M. ROHMER, Chem. Phys. Letters, 157 (1989) 207.
A theoretical study of the electron density in iron(II) porphyrin
bis(water).
M.M. ROHMER, Inorg. Chem., 28 (1989) 4574.
Photochemical cleavage of the metal-hydrogen bond in aluminium
porphyrins: insights from ab initio calculations.
M.M. ROHMER, A.VEILLARD, New. J. Chem. 15 (1991) 796.
Best regards,
Marie-Madeleine
/-------------------------------------------------------------------\
| Dr. Marie-Madeleine Rohmer |
| Laboratoire de Chimie Quantique, UPR 139 du CNRS, |
| Universite Louis Pasteur 4, rue Blaise Pascal 67000 STRASBOURG |
| Tel: (33)03.88.41.61.42 Fax: (33)03.88.61.20.85 |
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>From gmercier at.at mail.med.upenn.edu Tue Oct 7 17:54:04 1997
Date: Tue, 07 Oct 1997 11:51:39 +0000
From: Gustavo Mercier <gmercier at.at mail.med.upenn.edu>
To: mauro at.at carbon.foodsci.unibo.it
Subject: porphyrin computations
Hi!
I have attached a text file with my references on porphyrins and
metalloporphyrins.
Check out the work by Dedieu and Veillard. For semiempirical stuff check
Zerner.
Good Luck
Bye
G. Mercier, Jr. M.D.,Ph.D.
gmercier at.at mail.med.upenn.edu
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