An improved force field for O 2, CO and CN binding to metalloporphyrins

Journal of Inclusion Phenomena

Volumn 49, Issue 1-2, 2004, Pages 37-46

  Torrens, Francisco ^a  

^a UNIVERSITY OF VALENCIA   (Spain)

Author keywords

CO O 2 discrimination; electron pair repulsion; iron porphyrin complex; oxygen fixation; polarizing molecular mechanics

Indexed keywords

CARBON MONOXIDE; CYANIDE; HEME; HEMOGLOBIN; HISTIDINE; METALLOPORPHYRIN; MYOGLOBIN; OXYGEN; PORPHYRIN DERIVATIVE;

CHEMICAL STRUCTURE; COMPLEX FORMATION; CONFERENCE PAPER; CONFORMATIONAL TRANSITION; METAL BINDING; MOLECULAR MECHANICS; STRUCTURE ANALYSIS;

EID: 3042759349     PISSN: 09230750     EISSN: None     Source Type: Journal    
DOI: 10.1023/B:JIPH.0000031111.00613.4c     Document Type: Conference Paper

References (68)

1. M.F. Perutz: Proc. R. Soc. London, B 208, 135 (1980).
2. M.F. Perutz, G. Fermi, B. Luisi, B. Shaanan, and R.C. Liddington: Acc. Chem. Res. 20, 309 (1987).
3. K.G. Welinder: Curr. Opin. Struct. Biol. 2, 388 (1992).
4. B.C. Malmström: Chem. Rev. 90, 1247 (1990).
5. M. Sono, M.P. Roach, E.D. Coulter, and J.H. Dawson: Chem. Rev. 96, 2841 (1996).
6. J. Barber and B. Andersson: Nature (London) 370, 31 (1994).
7. C.L. Drennan, S. Huang, J.T. Drummond, R.G. Matthews, and M.L. Ludwig: Science 266, 1669 (1994).
8. M.A. Halcrow and G. Christou: Chem. Rev. 94, 2421 (1994).
9. M. Momenteau and C.A. Reed: Chem. Rev. 94, 659 (1994).
10. A. Dedieu, M.-M. Rohmer, and A. Veillard: Adv. Quantum Chem. 16, 43 (1982).
11. M.-M. Rohmer, A. Dedieu, and A. Veillard: Chem. Phys. 77, 449 (1983).
12. M.-M. Rohmer: Chem. Phys. Lett. 116, 44 (1985).
13. N. Li, Z. Su, P. Coppens, and J. Landrum: J. Am. Chem. Soc. 112, 7294 (1990).
14. T.G. Spiro and P.M. Kozlowski: J. Biol. Inorg. Chem. 2, 516 (1997).
15. T.G. Spiro and P.M. Kozlowski: J. Am. Chem. Soc. 120, 4524 (1998).
16. T. Vangberg, D.F. Bocian, and A. Ghosh: J. Biol. Inorg. Chem. 2, 526 (1997).
17. P. Jewsbury, S. Yamamoto, T. Minato, M. Saito, and T. Kitagawa: J. Am. Chem. Soc. 116, 11586 (1994).
18. P. Jewsbury, S. Yamamoto, T. Minato, M. Saito, and T. Kitagawa: J. Phys. Chem. 99, 12677 (1995).
19. A. Ghosh and D.F. Bocian: J. Phys. Chem. 100, 6363 (1996).
20. E. Sigfridsson and U. Ryde: J. Biol. Inorg. Chem. 4, 99 (1999).
21. C. Rovira, P. Ballone, and M. Parrinello: Chem. Phys. Lett. 271, 247 (1997).
22. C. Rovira, K. Kunc, J. Hutter, P. Ballone, and M. Parrinello: J. Phys. Chem. A 101, 8914 (1997).
23. C. Rovira, K. Kunc, J. Hutter, P. Ballone, and M. Parrinello: Int. J. Quantum Chem. 69, 31 (1998).
24. C. Rovira and M. Parrinello: Chem. Eur. J. 5, 250 (1999).
25. C. Rovira, P. Carloni, and M. Parrinello: J. Phys. Chem. B 103, 7031 (1999).
26. R. Salzmann, M.T. McMahon, N. Godbout, L.K. Sanders, M. Wojdelski, and E. Oldfield: J. Am. Chem. Soc. 121, 3818 (1999).
27. N. Godbout, L.K. Sanders, R. Salzmann, R.H. Havlin, M. Wojdelski, and E. Oldfield: J. Am. Chem. Soc. 121, 3829 (1999).
28. G. Loew and M. Dupuis: J. Am. Chem. Soc. 118, 10584 (1996).
29. D.L. Harris and G.H. Loew: J. Am. Chem. Soc. 118, 10588 (1996).
30. D. Harris, G. Loew, and L. Waskell: J. Am. Chem. Soc. 120, 4308 (1998).
31. D.E. Woon and G.H. Loew: J. Phys. Chem. A 102, 10380 (1998).
32. O. Zakharieva, M. Grodzicki, A.X. Trautwein, C. Veeger, and I.M.C.M. Rietgens: J. Biol. Inorg. Chem. 1, 192 (1996).
33. M.T. Green: J. Am. Chem. Soc. 120, 10772 (1998).
34. G.B. Jameson, G.A. Rodley, W.T. Robinson, R.R. Gagne, C.A. Reed, and J.P. Collman: Inorg. Chem. 17, 850 (1978).
35. G.B. Jameson, F.S. Molinaro, J.A. Ibers, J.P. Collman, J.I. Brauman, E. Rose, and K.S. Suslick: J. Am. Chem. Soc. 102, 3224 (1980).
36. F. Maseras: New J. Chem. 22, 327 (1998).
37. J.-D. Maréchal, G. Barea, F. Maseras, A. Lledós, L. Mouawad, and D. Pérahia: J. Comput. Chem. 21, 282 (2000).
38. R. Salzmann, C.J. Ziegler, N. Godbout, M.T. McMahon, K.S. Suslick, and E. Oldfield: J. Am. Chem. Soc. 120, 11323 (1998).
39. S. Han, K. Cho, and J. Ihm: Phys. Rev. E 59, 2218 (1999).
40. K. Kim, J. Fettinger, J.L. Sessler, M. Cyr, J. Hugdahl, J.P. Collman, and J.A. Ibers: J. Am. Chem. Soc. 111, 403 (1989).
41. M.P. Johansson, M.R.A. Blomberg, D. Sundholm, and M. Wikström: Biochim. Biophys. Acta 1553, 183 (2002).
42. M.P. Johansson, D. Sundholm, G. Gerfen, and M. Wikström: J. Am. Chem. Soc. 124, 11771 (2002).
43. F. Torrens, M. Ruiz-López, C. Cativiela, J.I. García, and J.A. Mayoral: Tetrahedron 48, 5209 (1992).
44. F. Torrens: Mol. Simul. 24, 391 (2000).
45. N.L. Allinger: J. Am. Chem. Soc. 99, 8127 (1977).
46. F. Torrens: Polyhedron 22, 1091 (2003).
47. B.T. Thole: Chem. Phys. 59, 341 (1981).
48. T.L. Hill: J. Chem. Phys. 16, 399 (1948).
49. J.A. Deiters, J.C. Gallucci, T.E. Clark, and R.R. Holmes: J. Am. Chem. Soc. 99, 5461 (1977).
50. H. Yow and L.S. Bartell: J. Mol. Struct. 15, 209 (1973).
51. F. Torrens: J. Phys. Org. Chem. 15, 742 (2002).
52. R.S. Mulliken: J. Chem. Phys. 2, 782 (1934).
53. J.E. Huheey: J. Phys. Chem. 69, 3284 (1965).
54. R.T. Sanderson: Science 114, 670 (1951).
55. R.S. Mulliken, C.A. Rieke, D. Orloff, and H. Orloff: J. Chem. Phys. 17, 1248 (1949).
56. C. Joachim, G. Treboux, and H. Tang: A model conformational flip-flop molecular switch. In Molecular Electronics: Science and Technology, AIP Conference Proceedings Vol. 262, AIP, New York (1992), pp. 107-117.
57. A.I. Vogel: J. Chem. Soc. 1833 (1948).
58. N. Gresh, P. Claverie, and A. Pullman: Int. J. Quantum Chem. Symp. 13, 243 (1979).
59. A.K. Rappé, C.J. Casewit, K.S. Colwell, W.A. Goddard III, and W.M. Skiff: J. Am. Chem. Soc. 114, 10024 (1992).
60. M. Momenteau, W.R. Scheidt, C.W. Eigenbrot, and C.A. Reed: J. Am. Chem. Soc. 110, 1207 (1988).
61. J.J. Weiss: Nature (London) 202, 83 (1964).
62. H.P. Misra and I. Fridovich: J. Biol. Chem. 247, 6960 (1972).
63. L. Pauling: Proc. Natl. Acad. Sci. USA 74, 2612 (1977).
64. M.J.S. Dewar, E.G. Zoebisch, E.F. Healy, and J.J.P. Stewart: J. Am. Chem. Soc. 107, 3902 (1985).
65. R. Huber, O. Epp, and H. Formanek: J. Mol. Biol. 52, 349 (1970).
66. E.A. Padian and W.E. Love: J. Biol. Chem. 249, 4067 (1974).
67. J.C. Norvell, A.C. Nunes, and B.P. Schoenborn: Science 190, 568 (1975).
68. W.R. Scheidt and K. Hatano: Acta Crystallogr. Sect. C 47, 2201 (1991).