A comparative study of O2, CO, and NO binding to iron-porphyrin

International Journal of Quantum Chemistry

Volumn 69, Issue 1, 1998, Pages 31-35

  Rovira, Carme ^a   Kunc, Karel ^b   Hutter, Jurg ^a   Ballone, Pietro ^a   Parrinello, Michele ^a  

^a MAX PLANCK INSTITUT FÜR FESTKÖRPERFORSCHUNG   (Germany)

^b SORBONNE UNIVERSITÉ   (France)

Author keywords

Car Parrinello molecular dynamics; Density functional calculations; Heme models; Iron porphyrin; Oxyheme

Indexed keywords

EID: 0002232145     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1097-461X(1998)69:1<31::AID-QUA5>3.0.CO;2-Y     Document Type: Review

References (42)

1. B. A. Springer, S. G. Sligar, J. S. Olson, and J. N. Phillips, Jr., Chem. Rev. 699, 94 (1994).
2. L. Stryer, in Biochemistry, 4th ed. (Freeman, New York, 1995).
3. M. F. Perutz, G. Fermi, B. Luisi, B. Shaanan, and R. C. Liddington, Acc. Chem. Res. 20, 309 (1987).
4. J. P. Collman, P. C. Herrmann, and V. W. Day, J. Am. Chem. Soc. 119, 3481 (1997).
5. G. B. Ray, X.-Y. Li, J. A. Ibers, J. L. Sessler, and T. G. Spiro, J. Am. Chem. Soc. 116, 162 (1994).
6. A. X. Trautwein, E. Bill, E. L. Bominaar, and H. Winkler, in Bioinorganic Chemistry, Vol. 78 (Springer-Verlag, Berlin, 1991), p. 1.
7. M. Momenteau and C. A. Reed, Chem. Rev. 94, 659 (1994).
8. G. B. Jameson, G. A. Rodley, W. T. Robinson, R. R. Gagne, C. A. Reed, and J. P. Collman, Inorg. Chem. 17, 850 (1978).
9. S.-M. Peng and J. A. Ibers, J. Am. Chem. Soc. 98, 8032 (1976).
10. W. R. Scheidt and M. E. Frise, J. Am. Chem. Soc. 97, 17 (1975).
11. W. R. Scheidt and P. L. Piciulo, J. Am. Chem. Soc. 98, 1913 (1976).
12. D. A. Case, B. H. Huynh, and M. Karplus, J. Am. Chem. Soc. 101, 4433 (1979).
13. R. F. Kirchner and G. H. Loew, J. Am. Chem. Soc. 99, 4639 (1977).
14. Z. S. Herman and G. H. Loew, J. Am. Chem. Soc. 102, 1815 (1980).
15. R. Hoffmann, M. M.-L. Chen, and D. Thorn, Inorg. Chem. 16, 503 (1977).
16. G. H. Loew and R. F. Kirchner, Int. J. Quantum Chem., Quantum Biol. Symp. 5, 403 (1978).
17. D. C. Doetschman, Chem. Phys. 48, 307 (1980).
18. A. Waleh, N. Ho, L. Chantranupong, and G. H. Loew, J. Am. Chem. Soc. 111, 2767 (1989).
19. A. Dedieu, M-M. Rohmer, M. Benard, and A. Veillard, J. Am. Chem. Soc. 98, 3717 (1976).
20. J. E. Newton and M. B. Hall, Inorg. Chem. 23, 4627 (1984).
21. H. Nakatsuji, J. Hasegawa, H. Ueda, and M. Hada, Chem. Phys. Lett. 250, 379 (1996).
22. P. Jewsbury, S. Yamamoto, T. Minato, M. Saito, and T. Kitagawa, J. Phys. Chem. 99, 12677 (1995).
23. A. Ghosh and D. F. Bocian, J. Phys. Chem. 100, 6363 (1996).
24. R. Car and M. Parrinello, Phys. Rev. Lett. 55, 2471 (1985).
25. P. Carloni and W. Andreoni, J. Phys. Chem. 100, 17797 (1996).
26. M. Marchi, J. Hutter, and M. Parrinello, J. Am. Chem. Soc. 118, 7847 (1996).
27. J. Hutter, P. Carloni, and M. Parrinello, J. Am. Chem. Soc. 118, 8710 (1996).
28. D. E. Sagnella, K. Laasonen, and M. L. Klein, Biophys. J. 71, 1172 (1996).
29. D. Lamoen and M. Parrinello, Chem. Phys. Lett. 248, 309 (1996).
30. C. Rovira, P. Ballone, and M. Parrinello, Chem. Phys. Lett. 271, 247 (1997). C. Rovira, K. Kunc, J. Hutter, P. Ballone, and M. Parrinello, J. Phys. Chem. A 101, 8914 (1997).
31. C. Rovira, P. Ballone, and M. Parrinello, Chem. Phys. Lett. 271, 247 (1997). C. Rovira, K. Kunc, J. Hutter, P. Ballone, and M. Parrinello, J. Phys. Chem. A 101, 8914 (1997).
32. A. D. Becke, J. Chem. Phys. 84, 4524 (1986).
33. J. P. Perdew, Phys. Rev. B 33, 8822 (1986).
34. N. Trouiller and J. L. Martins, Phys. Rev. B 43, 1993 (1991).
35. S. G. Louie, S. Froyen, and M. K. Cohen, Phys. Rev. B 26, 1738 (1982).
36. Computations were performed with the CPMD 3.0 program written by J. Hutter (Max-Planck-Institut für Festkörperforschung, Stuttgart, 1996).
37. C. Rovira and M. Parrinello, Int. J. Quantum Chem. (in press).
38. T. A. Albrigth, J. K. Burdett, and M.-H. Whangbo, Orbital Interactions in Chemistry (Wiley, New York, 1985).
39. J. J. Weiss, Nature (Lond.) 202, 83 (1964).
40. M. Lim, T. A. Jackson, and P. A. Anfirud, Science 269, 962 (1995).
41. T. G. Traylor and V. S. Sharma, Biochemistry 31, 2847 (1992).
42. E. J. Rose and B. M. Hoffman, J. Am. Chem. Soc. 105, 2866 (1983).