Transition structure and reactive complexes for hydride transfer in an isoalloxazine-nicotinamide complex. On the catalytic mechanism of glutathione reductase. An ab initio MO SCF study

Chemical Physics

Volumn 204, Issue 2-3 SPEC. ISS., 1996, Pages 195-203

  Diaz, W ^a   Aullo, J M ^a   Paulino, M ^b   Tapia, O ^b  

^a UNIVERSITY OF VALENCIA   (Spain)

^b UPPSALA UNIVERSITY   (Sweden)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0030555374     PISSN: 03010104     EISSN: None     Source Type: Journal    
DOI: 10.1016/0301-0104(95)00425-4     Document Type: Article

References (49)

1. B. Pullman and A. Pullman, Les théories électroniques de la chimie organique (Masson, Paris, 1952).
2. O. Tapia, R. Cardenas, J. Andres and F. Colonna-Cesari, J. Am. Chem. Soc. 110 (1988) 4046.
3. O. Tapia, J. Andres, J.M. Aullo and R. Cardenas, J. Mol. Struct THEOCHEM 166 (1988) 421.
4. O. Tapia, R. Cardenas, J. Andres, J. Krechl, M. Campillo and F. Colonna-Cesari, Intern. J. Quantum Chem. 39 (1991) 767.
5. O. Tapia, J. Andrés and R. Cardenas, Chem. Phys. Letters 189 (1992) 395.
6. O. Tapia, O. Jacob and F. Collona, Theoret. Chim. Acta 85 (1993) 217.
7. J. Andres, V. Moliner and V.S. Safont, J. Chem. Soc. Faraday Trans. 90 (1994)
8. J. Andres, S. Bohm, V. Moliner, E. Silla and I. Tunon, J. Phys. Chem. 98 (1994) 6955.
9. O. Tapia, J. Andres and V.S. Safont, J. Phys. Chem. 98 (1994) 4821.
10. O. Tapia, J. Andres and V.S. Safont, J. Chem. Soc. Faraday Trans. 90 (1994) 2365.
11. O. Tapia, M. Paulino and F.M.L.G. Stamato, Mol. Eng. 3 (1994) 377.
12. J. Andres, V.S. Safont, J.B.L. Martins, A. Beltran and V. Moliner, J. Mol. Struct. THEOCHEM 330 (1995) 411.
13. J. Andres, V. Moliner, J. Krechl, J.L. Domingo and M.T. Picher, J. Am. Chem. Soc. 117 (1995) 8807.
14. O. Tapia and J. Andres, J. Mol. Struct. THEOCHEM 335 (1995) 267.
15. E. Wigner, Trans. Faraday Soc. 34 (1938) 29.
16. D.G. Truhlar, J. Chem. Phys. 53 (1970) 2041.
17. B.C. Garret and D.G. Truhlar, J. Phys. Chem. 83 (1979) 1052.
18. B.C. Garret and D.G. Truhlar, J. Phys. Chem. 83 (1979) 1079.
19. D.G. Truhlar and B.C. Garrett, Accounts Chem. Res. 13 (1980) 440.
20. H.B. Schlegel, J. Comput. Chem. 3 (1982) 214.
21. K.J. Laidler and M.C. King, J. Phys. Chem. 87 (1983) 2657.
22. D.G. Truhlar, W.L. Hase and J.T. Hynes, J. Phys. Chem. 87 (1983) 2664.
23. J. Bertrán and I.G. Csizmadia, New theoretical concepts for understanding organic reactions (Kluwer, Dordrecht, 1989).
24. M.A. Robb and F. Bernardi, in: New theoretical concepts for understanding organic reactions, ed. J. Bertrán and I.G. Csizmadia (Kluwer, Dordrecht, 1989) pp. 155.
25. R. Wolfenden and A. Radzicka, Curr. Op. Str. Biol. 1 (1991) 780.
26. J.W. McIver, Accounts Chem. Res. 7 (1974) 72.
27. P.O. Mezey, Theoret. Chim. Acta 54 (1980) 95.
28. P.O. Mezey, Theoret. Chim. Acta 62 (1982) 133.
29. A. Berry, N.S. Scrutton and R.N. Perham, Biochemistry 28 (1989) 1264.
30. B. Mannervik, Biochem. Biophys. Res. Commun. 53 (1973) 1153.
31. G.A. Rakauskiené, N.K. Cenas and J.J. Kulys, FEBS Letters 243 (1989) 33.
32. B. Mannervik, in: Flavins and flavoproteins, ed. T.P. Singer (Elsevier, Amsterdam, 1976) pp. 485.
33. B. Mannervik, BioSystems 7 (1975) 101.
34. B. Mannervik, V. Boggaram and I. Carlberg, in: Flavins and flavoproteins, ed. V. Massey and C.H. Williams (Elsevier, Amsterdam, 1982) pp. 145.
35. E. Pai and G.E. Schulz, J. Biol. Chem. 258 (1983) 1752.
36. E. Pai, Curr. Op. Struct. Biol. 1 (1991) 796.
37. E. Horjales, B. Oliva, F.M.L.G. Stamato, M. Paulino-Blumenfeld, O. Nilsson and O. Tapia, Mole. Eng. 1 (1992) 357.
38. C.-I. Brändén and H. Eklund, Mol. Int. Act. Pro. 60 (1978) 63.
39. E. Eklund, B.V. Plapp, J.-P. Samama and C.-I. Brändén, J. Bio. Chem. 257 (1982) 14349.
40. O. Tapia, E. Eklund and C.-I. Brändén, in: Steric aspects of biomolecular interactions, eds. G. Náray-Szabó and K. Simon (CRC Press, Boca Raton, 1987) pp. 159.
41. O. Tapia and J. Andres, Chem. Phys. Letters 109 (1984) 471.
42. P.O. Löwdin, J. Mol. Spectry. 10 (1963) 12.
43. M.J. Frisch, M. Head-Gordon, G.W. Trucks, J.B. Foresman, H.B. Schlegel, K. Raghavachari, M.A. Robb, J.S. Binkley, C. Gonzalez, D.J. Defrees, D.J. Fox, R. A. Whiteside, R. Seeger, C.F. Melius, J. Baker, R.L. Martin, L.R. Kahn, J.J.P. Stewart, S. Topiol and J.A. Pople, GAUSSIAN 92 (Gaussian, Inc., Pittsburgh, 1992).
44. W.J. Pietro, M.M. Francl, W.J. Hehre, D.F. Defrees, J.A. Pople and J.S. Binkley, J. Am. Chem. Soc. 104 (1982) 5039.
45. H.B. Schlegel, J. Chem. Phys. 77 (1982) 3676.
46. M. Levy and J.P. Perdew, J. Chem. Phys. 84 (1986) 4519.
47. A. Tachibana and K. Fukui, Theoret. Chim. Acta 49 (1978) 321.
48. A. Tachibana and K. Fukui, Theoret. Chim. Acta 51 (1979) 189.
49. R. Sustman, W. Sicking and G.E. Schulz, Angew. Chem. Intern. Ed. Engl. 28 (1989) 1023.