Theoretical analysis of the electron spin density distribution of the Flavin semiquinone isoalloxazine ring within model protein environments

Journal of Physical Chemistry A

Volumn 106, Issue 18, 2002, Pages 4729-4735

  García, José I ^a   Medina, Milagros ^a   Sancho, Javier ^a   Alonso, Pablo J ^a   Gómez Moreno, Carlos ^a   Mayoral, José A ^a   Martínez, Jesús I ^a  

^a UNIVERSITY OF ZARAGOZA   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMS; CALCULATIONS; COMPUTER SIMULATION; ELECTRON SPIN RESONANCE SPECTROSCOPY; ELECTRONS; HYDROGEN BONDS; MOLECULAR PHYSICS; MOLECULES; QUANTUM THEORY;

ELECTRON SPIN DENSITY DISTRIBUTION; FLAVIN; FLAVIN COFACTORS; FLAVIN SEMIQUINONE ISOALLOXAZINE RING; FLAVOPROTEINS; SOFTWARE PACKAGE GAUSSIAN 98;

PROTEINS;

EID: 0037046720     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp014696+     Document Type: Article

References (52)

1. (a) Flavins and Flavoproteins; Edmondson, D. E., McCormick, D. B., Eds.; Walter de Gruyter: Berlin, 1987.
2. (b) Flavins and Flavoproteins; Yagi, K., Ed.; Walter de Gruyter: Berlin, 1993.
3. (c) Flavins and Flavoproteins; Ghisla, S., Kröneck, P., Macheroux, P., Sund, H., Eds.; Agency for Scientific Pub.: Berlin, 1999.
4. Mayhew, S. G.; Tollin, G. In Chemistry and Biochemistry of Flavoenzymes; Müller, F., Ed.; CRC Press: Boca Raton, FL, 1992; Vol. III, pp 389-426.
5. Chemistry and Biochemistry of Flavoenzymes; Müller;, F., Ed.; CRC Press: Boca Raton, FL, 1992; Vol. III.
6. Zhou, Z. M.; Swenson, R. P. Biochemistry 1996, 35, 15980.
7. Lostao, A.; Gómez-Moreno, C.; Mayhew, S. G.; Sancho, J. Biochemistry 1997, 36, 14334.
8. Kurreck, H.; Bock, M.; Bretz, N.; Elsner, M.; Kraus, H.; Lubitz, W.; Müller, F.; Geissler, J.; Kroneck, P. M. H. J. Am. Chem. Soc. 1984, 106, 737.
9. Kurreck, H.; Kirste, B.; Lubitz, W. In Electron Nuclear Double Resonance Spectroscopy of Radicals in Solution; Marchand, A. P., Ed.; VCH: Weinheim, Germany, 1988; pp 279-331.
10. Edmondson, D. E. Biochem. Soc. Trans. 1985, 13, 593.
11. Medina, M.; Vrielink, A.; Cammack, R. Eur. J. Biochem. 1994, 222, 941.
12. Medina, M.; Gómez-Moreno, C.; Cammack, R. Eur. J. Biochem. 1995, 227, 529.
13. Medina, M.; Cammack, R. J. Chem. Soc., Perkin Trans. 2 1996, 633.
14. Medina, M.; Vrielink, A.; Cammack, R. FEBS Lett. 1997, 400, 247.
15. Cinkaya, I.; Buckel, W.; Medina, M.; Gómez-Moreno, C.; Cammack, R. Biol. Chem. 1997, 378, 843.
16. Martínez, J. I.; Alonso, P. J.; Gómez-Moreno, C.; Medina, M. Biochemistry 1997, 36, 15526.
17. Hung, S.-C.; Grant, C. V.; Peloquin, J. M.; Waldeck, A. R.; Brit, R. D.; Chan, S. I. J. Biol. Inorg. Chem. 2000, 5, 593.
18. Ehrenberg, A.; Müller, F.; Hemmerich, P. Eur. J. Biochem. 1967, 2, 286.
19. Müller, F.; Hemmerich, P.; Ehrenberg, A.; Palmer, G.; Massey, V. Eur. J. Biochem. 1970, 14, 185.
20. Medina, M.; Lostao, A.; Sancho, J.; Gómez-Moreno, C.; Cammack, R.; Alonso, P. J.; Martínez, J. I. Biophys. J. 1999, 77, 1712.
21. Macheroux, P.; Petersen, J.; Bornemann, S.; Lowe, D. J.; Thornley, R. N. F. Biochemistry 1996, 35, 5: 1643.
22. (a) O'Malley, P. J. J. Phys. Chem. A 1997, 101, 6334.
23. (b) O'Malley, P. J. J. Phys. Chem. A 1998, 102, 248.
24. (a) O'Malley, P. J. J. Am. Chem. Soc. 1998, 120, 11732.
25. (b) Rega, N.; Cossi, M.; Barone, V. J. Am. Chem. Soc. 1998, 120, 5723.
26. (c) Ivancich, A.; Mattioli, T. A.; Un, S. J. Am. Chem. Soc. 1999, 121, 5743.
27. (a) Wetmore, S. D.; Boyd, R. J.; Eriksson, L. A. J. Phys. Chem. B 1998, 102, 9332.
28. (b) Lahorte, P.; Deproft, F.; Callens, F.; Geerlings, P.; Mondelaers, W. J. Phys. Chem. A 1999, 103, 11130.
29. (c) O'Malley, P. J. J. Comput. Chem. 1999, 20, 1292.
30. (a) Szymusiak, H.; Konarski, J.; Koziol, J. J. Chem. Soc., Perkin Trans. 2 1990, 229.
31. (b) Zheng, Y.-J.; Ornstein, R. L. J. Am. Chem. Soc. 1996, 118, 9402.
32. (c) Nakai, S.; Yoneda, F.; Yamabe, T. Theor. Chem. Acc. 1999, 103, 109.
33. Song, P.-S. Ann. N. Y. Acad. Sci. 1969, 158, 410.
34. Zielinski, R.; Szymusiak, H. In Flavins and Flavoproteins; Ghisla, S., Kröneck, P., Macheroux, P., Sund, H., Eds.; Agency for Scientific Publ.: Berlin, 1999; pp 59-62.
35. (a) Rotello, V. In Flavins and Flavoproteins; Ghisla, S., Kröneck, P., Macheroux, P., Sunx, H., Eds.; Agency for Scientific Publ.: Berlin, 1999; pp 17-22.
36. (b) Watanabe, Y. In Flavins and Flavoproteins; Ghisla, S., Kröneck, P., Macheroux, P., Sund, H., Eds.; Agency for Scientific Publ.: Berlin, 1999; pp 53-58.
37. Rao, S.T.; Shaffie, F.; Yu, C.; Satyshur, K. A.; Stockman, B. J.; Markley, J. L.; Sundaralingan, M. Protein Sci. 1992, 1, 1413.
38. Smith, W. W.; Burnett, R. M.; Darling, G. D.; Ludwig, M. L. J. Mol. Biol. 1977, 117, 195.
39. Li, J.; Vrieling, A.; Brick, P.; Blow, D. M. Biochemistry 1993, 32, 11507.
40. Eriksson, L. E. G.; Hyde, J. S.; Ehrenberg, A. Biochim. Biophys. Acta 1969, 192, 211.
41. Ehrenberg, A.; Eriksson, L. E. G.; Hyde, J. S. Biochim. Biophys. Acta 1968, 167, 482.
42. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, J. A., Jr.; Stratmann, R. E.; Burant, J. C.; Dapprich, S.; Millam, J. M.; Daniels, A. D.; Kudin, K. N.; Strain, M. C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Peterson, G. A.; Ayala, P. Y.; Cui, Q.; Morokuma, K.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Cioslowski, J.; Ortiz, J. V.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Gonzalez, C.; Challacombe, M.; Gill, P. M. W.; Johnson, B. G.; Chen, W.; Wong, M. W.; Andres, J. L.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Gaussian 98, revision A.7; Gaussian, Inc.: Pittsburgh, PA, 1998.
43. Lee, C.; Yang, W.; Parr, R. Phys. Rev. B 1988, 37, 785.
44. Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
45. Barone, V. In Recent Advances in Density Functional Methods; Chong, D. P., Ed.; World Scientific Publishing: Singapore, 1995.
46. Baker, J.; Scheiner, A.; Andzelm, J. Chem. Phys. Lett. 1993, 216, 380.
47. Laming, G. J.; Termath, V.; Handy, N. C. J. Chem. Phys. 1993, 99, 8765.
48. Pople, J. A.; Gill, P. M.; Handy, N. C. Int. J. Quantum Chem. 1995, 56, 303.
49. Foresman, G. J. B.; Keith, T. A.; Wiberg, K. B.; Snoonian, J.; Frisch, M. J. J. Phys. Chem. 1996, 100, 16098.
50. (a) Laaksonen, L. J. Mol. Graphics 1992, 10, 33.
51. (a) Bergman, D. L.; Laaksonen, L. J. Mol. Graphics Modell. 1997, 15, 301.
52. Weil, J. A.; Bolton, J. R.; Wertz, J. E. Electron Paramagnetic Resonance; Wiley and Sons: New York, 1994; pp 240ff.