Combined quantum mechanical/molecular mechanics modeling for large organo-metallic and metallobiochemical systems. Application to vitamin B 12

Boletin de la Sociedad Chilena de Quimica

Volumn 42, Issue 3, 1997, Pages 405-420

  Bersuker, I B ^a,b,c   Leong, M K ^a   Boggs, J E ^a   Pearlman, R S ^b  

^a Department of Chemistry   (United States)

^b UNIVERSITY OF TEXAS AT AUSTIN   (United States)

^c INSTITUTE OF CHEMISTRY   (Moldova)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0008312665     PISSN: 03661644     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article

References (41)

1. M. Zerner, in: Reviews in Computational Chemistry, v. 2, Eds. K.B. Lipkowitz and D.B. Boyd, VCH, New York, 1991, p. 313-365;
2. ZINDO, A General Semiempirical Program Package, Dept. of Chemistry, The University of Florida, Gainsville, Florida 32611; in: Metal-Ligand Interactions: from Atoms, to Clusters, to Surfaces, Eds. D.R. Salahub and N. Russo, Kluwer, 1992, p. 101-123.
3. U. Burkert and N.L. Allinger, Molecular Mechanics, ACS Monograph 177, Am. Chem. Soc. Washington, 1982;
4. J.P. Bowen and N.L. Allinger, in: Reviews in Computational Chemistry, Eds. K.B. Lipkowitz and D.B. Boyd, vol. 2, VCH, NY, 1991, p. 81.
5. I.B. Bersuker, Electronic Structure and Properties of Transition Metal Compounds, Wiley, New York, 1996.
6. F.A. Cotton and G. Wilkinson, Advanced Inorganic Chemistry: A comprehensive Text, 4-th Edition, Wiley, New York, 1992.
7. I.B. Bersuker, The Jahn-Teller Effect and Vibronic Interactions in Modern Chemistry, Plenum, New York 1984;
8. G. Fisher, Vibronic Coupling, Academic Press, London, 1984;
9. A.A. Levin, Soviet Sc. Revs. B, Chemistry Revs., v. 9, Ed. M.E. Vol'pin, Harwood, 1987, p. 279;
10. New J. Chem., 17, 31 (1993);
11. I.B. Bersuker and V.Z. Polinger, Vibronic Interactions in Molecules and Crystals, Springer, New York, 1989;
12. J.K. Burdett, Molecular Shapes. Theoretical Models of Inorganic Stereochemistry, Wiley, New York, 1980.
13. A. Warshel and M. Levitt. J. Mol. Biol., 103, 227-249 (1976).
14. U.C. Singh and P.A. Kollman. J. Comput. Chem., 7, 718-730 (1986).
15. M.J. Field, P.A. Bash, and M. Karplus. J. Comput. Chem., 11, 700-733 (1990).
16. P.A. Bash, M.J. Field, and M. Karplus. J. Am. Chem. Soc., 109, 8092-94 (1987).
17. J. Gao and X. Xia. Science, 258, 631-35 (1992).
18. J. Gao, L.W. Chou, and A. Auerbach. Biophys. J., 65, 43-47 (1993).
19. R.V. Stanton, D.S. Hartsough, and K.M. Merz, Jr. J. Phys. Chem., 97, 11868-70 (1993).
20. F. Maseras and K. Morokuma. J. Comput. Chem., 16, 1170 (1995).
21. K.K. Stavrev and M.C. Zerner. J. Am. Chem. Soc., 117, 8684-85 (1995).
22. I.B. Bersuker and R.S. Pearlman, in: Fifteenth Austin Symposium on Molecular Structure, The University of Texas, 1994, P5, p. 17;
23. I.B. Bersuker, M.K. Leong, J.E. Boggs, and R.S. Pearlman, Proceedings of the First Electronic Computational Chemistry Conference, ed. S.M. Bachrach, D.B. Boyd, S.K. Gray, W. Hase, and M.S. Rzepa, ARInternet, Landover, MD, 1995, Paper 8.
24. I.B. Bersuker, M.K. Leong, J.E. Boggs, and R.S. Pearlman. Internat. J. Quant. Chem., 63, 1051 (1997)
25. I.B. Bersuker. Teor. i. Eksp. Khim., 9, 3-12(1973);
26. (English transl.: Theoret. & Exp. Chem., 9, 1-7 (1973)) .
27. A. Gershgorin. Izvestia AN SSR, Ser. VII, OFMN N6, 749-752 (1931).
28. Ky Fan and A.J. Huffman. Nat. Bureau Standards, Appl. Math. Ser., 39, 117 (1954).
29. M. Brandle and G. Galzaferri. Helv. Chim. Acta, 76, 924-951 (1993);
30. F. Savary, J. Weber, and G. Calzaferri. Phys. Chem., 97, 3722-27 (1993).
31. G. Calzaferri and M. Brändle. ICONC & INPUTC, QCPE, 12, 73 (1992).
32. M. Zerner and M. Gouterman. Theoret. Chim. Acta, 4, 44 (1966).
33. 12 and Intrinsic Factor, Ed. H.C. Heinrich, F. Enke Verlag, Stuttgart, 1957, p. 31;
34. 12, Ed. D. Dolphin, Wiley, New York, 1982;
35. (b) B. Krautler, R. Konrat, E. Stupperich, G. Farber, K. Gruber, and C. Kratky. Inorg. Chem., 33, 4128 (1994).
36. M. Clark, R.D. Cramer III, and N. Van Opdenbosch. J. Comput. Chem., 10, 982-1012 (1989).
37. Distributed by Tripos, Inc., 1699 S. Hanley Road, Suite 303, St. Louis, MO 63144.
38. I.B. Bersuker, M.K. Leong, J.E. Boggs, and R.S. Pearlman, to be published.
39. Spartan Release 4.1, Wavefunction, Inc., 18401 Von Karman Ave., Suite 370, Irvine, CA 92715.
40. M.J. Frisch, G.W. Trucks, H.B. Schlegel, P.M.W. Gill, B.G. Johnson, M.A. Robb, J.R. Cheeseman, T. Keith, G.A. Petersson, J.A. Montgomery, K. Raghavachari, M.A. Al-Laham, V.G. Zakrzewski, J.V. Ortiz, J.B. Foresman, J. Cioslowski, B.B. Stefanov, A. Nanayakkara, M. Challacombe, C.Y. Peng, P.Y. Ayala, W. Chen, M.W. Wong, J.L. Andres, E.S. Replogle, R. Gomperts, R.L. Martin, D.J. Fox, J.S. Binkley, D.J. Defrees, J. Baker, J.P. Stewart, M. Head-Gordon, C. Gonzalez, and J.A. Pople. Gaussian 94, Revision C.3, Gaussian, Inc., Pittsburgh PA, 1995.
41. M.J. Frisch, G.W. Trucks, M. Head-Gordon, P.M.W. Gill, M.W. Wong, J.B. Foresman, B.G. Johnson, H.B. Schlegel, M.A. Robb, E.S. Replogle, R. Gomperts, J.L. Andres, K. Raghavachari, J.S. Binkley, C. Gonzalez, R.L. Martin, D.J. Fox, D.J. Defrees, J. Baker, J.J.P. Stewart, and J.A. Pople. Gaussian 92, Revision C, Gaussian, Inc., Pittsburgh PA, 1992.