Semiempirical and ab initio study of closed and open shell derivatives of 10-methylisoalloxazine: A model of flavin redox states

Journal of Molecular Structure: THEOCHEM

Volumn 364, Issue 2-3, 1996, Pages 139-149

  Meyer, Michael ^a   Hartwig, Holger ^b   Schomburg, Dietmar ^a  

^a HELMHOLTZ CENTRE FOR INFECTION RESEARCH   (Germany)

^b UNIVERSITY OF KIEL   (Germany)

Author keywords

10 Methylisoalloxazine; Ab initio calculation; Flavin; Redox reaction; Solvation; Tautomer PM3

Indexed keywords

EID: 0000517552     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/0166-1280(96)04491-0     Document Type: Article

References (26)

1. C.S.J. Walpole and R. Wrigglesworth, Oxido-reductases-Flavoenzymes, in M.I. Page and A. Williams (Eds.), Enzyme Mechanisms, Royal Society of Chemistry, London, 1987, p. 507.
2. H.J. Hecht, H.M. Kalisz, J. Hendle, R.D. Schmidt and D. Schomburg, J. Mol. Biol., 229 (1993) 153.
3. M. Meyer, J. Mol. Struct., 273 (1992) 99.
4. M. Meyer, J. Mol. Struct. (Theochem), 304 (1994) 45.
5. F. Müller, Free flavins: syntheses, chemical and physical properties, in F. Müller (Ed.), Chemistry and Biochemistry of Flavoenzymes, Vol. 1, CRC Press, Boca Raton, 1991, p. 1.
6. L.H. Hall, M.L. Bowers and C.N. Durfor, Biochemistry, 26 (1987) 7401.
7. M.H. Palmer, I. Simpson and R.J. Platenkamp, J. Mol. Struct., 66 (1980) 243.
8. R.J. Platenkamp, M.H. Palmer and A.J.W.G. Visser, J. Mol. Struct., 67 (1980) 45.
9. R.J. Platenkamp, M.H. Palmer and A.J.W.G. Visser, Eur. Biophys. J., 14 (1987) 393.
10. J.J.P. Stewart, J. Comp. Chem., 10 (1989) 209.
11. J.J.P. Stewart, J. Comput.-Aided Mol. Design, 4 (1990) 1.
12. J. Baker, J. Comp. Chem., 7 (1986) 385.
13. M.W. Schmidt, K.K. Baldridge, J.A. Botz, S.T. Elbert, M.S. Gordon, J.H. Jensen, S. Koseki, N. Matsunaga, K.A. Nguyen, S. Su, M.T.L. Windus, M. Dupuis, J.A. Montgomery, J. Comp. Chem., 14 (1993) 1347.
14. 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. Gonzales, R.L. Martin, D.J. Fox, D.J. DeFrees, J. Baker, J.J.P. Stewart and J.A. Pople, GAUSSIAN 92, Gaussian, Inc., Pittsburgh, PA.
15. W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys., 56 (1972) 2257.
16. P.C. Hariharan and J.A. Pople, Theor. Chim. Acta, 28 (1973) 213.
17. M. Wang and C.J. Fritchie, Acta Crystallogr. Sect. B, 29 (1973) 2040.
18. M.W. Wong, M.J. Frisch and K.B. Wiberg, J. Am. Chem. Soc., 113 (1991) 4776.
19. M.W. Wong, K.B. Wiberg and M.J. Frisch, J. Am. Chem. Soc., 114 (1992) 1645.
20. K.H. Dudley, A. Ehrenberg, P. Hemmerich and F. Müller, Helv. Chim. Acta, 47 (1964) 1354.
21. B.L. Trus and C.J. Fritchie, Acta Crystallogr. Sect. B, 25 (1969) 1911.
22. D.M. Blow, Acta Crystallogr., 13 (1960) 168.
23. R. Norrestam and M. von Glehn, Acta Crystallogr. Sect. B, 28 (1972) 434.
24. A. Vrielink, L.F. Lloyd and D.M. Blow, J. Mol. Biol., 219 (1991) 533.
25. D.R. Cavener, J. Mol. Biol., 223 (1992) 811.
26. P.A. Karplus and G.E. Schulz, J. Mol. Biol., 195 (1987) 701.