From mauro@carbon.foodsci.unibo.it Mon Oct 13 09:50:30 1997 Received: from carbon.foodsci.unibo.it for mauro@carbon.foodsci.unibo.it by www.ccl.net (8.8.3/950822.1) id JAA02248; Mon, 13 Oct 1997 09:10:50 -0400 (EDT) Received: from localhost (mauro@localhost) by carbon.foodsci.unibo.it (8.7.5/8.7.3) with SMTP id PAA16006 for ; Mon, 13 Oct 1997 15:12:30 +0200 Date: Mon, 13 Oct 1997 15:12:14 +0200 (MET DST) From: "Mauro A. Cremonini" Reply-To: "Mauro A. Cremonini" To: Computer Chemistry List Subject: Heme calculations (SUMMARY) In-Reply-To: <199710102255.AA101664115@london.ks.uiuc.edu> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Content-Transfer-Encoding: QUOTED-PRINTABLE 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 =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D Mauro Andrea Cremonini, PhD Food Science and Technology Laboratory University of Bologna Via Ravennate 1020 - Cesena - Italy FAX:+39.547.382348 e-mail: mauro@carbon.foodsci.unibo.it 73 de IK4QIX =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3DSUMMARY STARTS HER= E=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D 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 =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D >From rohmer@quantix.u-strasbg.fr Mon Oct 6 15:32:40 1997 Date: Mon, 6 Oct 1997 12:33:33 +0200 (DFT) From: rohmer@quantix.u-strasbg.fr To: mauro@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: =20 Oxygen binding to manganese porphyrin. An ab initio calculation. A. DEDIEU et M.M. ROHMER, J. Am. Chem. Soc., 99 (1977) 8050. =20 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. =20 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. =20 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 | | e-mail : rohmer@quantix.u-strasbg.fr | \-------------------------------------------------------------------/ =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D >From gmercier@mail.med.upenn.edu Tue Oct 7 17:54:04 1997 Date: Tue, 07 Oct 1997 11:51:39 +0000 From: Gustavo Mercier To: mauro@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@mail.med.upenn.edu =20 1.=09Bhyrappa, P.; Young, J.K.; Moore, J.S.; Suslick, K.S. Dendrimer - Meta= lloporphyrins: Synthesis and Catalysis. J. Am. Chem. Soc. 118:5708-5711; 19= 96. 2.=09Binstead, R.A.; Crossley, M.J.; Hush, N.S. Modulation of Valence Orbit= al Levels of Metalloporphyrins by b - substitution: Evidence from Spectrosc= opic and Electrochemical Studies of 2 - Substituted Metallo - 5,10,15,20 - = tetraphenylporphyrins. Inorg. Ch em. 30:1259-1264; 1991. 3.=09Bockhorst, K.; Hoehn-Berlage, M.; Ernestus, R.-I.; Tolxdorff, T.; Hoss= man, K.-A. NMR - Contrast Enhancement of Experimental Brain Tumors with MnT= PPS: Qualitative Evaluation by In Vivo Relaxometry. Magn. Reson. Imaging 11= :655-663; 1993. 4.=09Bonnett, R. Nomenclature. In: D. Dolphin (Eds). The Porphyrins. Struct= ure and Synthesis, Part A., Vol. I. New York: Academic Press; 1978: pp. 1-2= 7. 5.=09Bos, M.A.; Kleigh, J.M. 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