Validation of two conformational searching methods applied to sucrose: Simulation of NMR and chiro-optical data

Journal of Molecular Structure: THEOCHEM

Volumn 395-396, Issue 1-3, 1997, Pages 211-224

  Casset, Florence ^a   Imberty, Anne ^b,e   Penhoat, Catherine Hervé Du ^c   Koca, Jaroslav ^d   Pérez, Serge ^a  

^a CEMAGREF   (France)

^b Centre National de la Recherche Scientifique   (France)

^c ECOLE NORMALE SUPÉRIEURE   (France)

^d MASARYK UNIVERSITY   (Czech Republic)

^e CENTRE DE RECHERCHES SUR LES MACROMOLÉCULES VÉGÉTALES CERMAV CNRS   (France)

Author keywords

Molecular modeling; Nuclear overhauser effect; Sucrose

Indexed keywords

EID: 0001647385     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0166-1280(96)04540-X     Document Type: Article

References (46)

1. J.P. Carver, Curr. Opin. Struct. Biol., 1 (1991) 716-720.
2. S. Pérez, Curr. Opin. Struct. Biol., 3 (1993) 675-680.
3. S. Pérez, A. Imberty and J.P. Carver, Adv. Comp. Biol., 1 (1994) 147-202.
4. S. Pérez, C. Meyer and A. Imberty, in A. Pullman, J. Jortner and B. Pullman (Eds.), Modelling of Biomolecular Structures and Mechanisms, Kluwer Academic Publishers, Dordrecht, 1995, pp. 425-454.
5. N.L. Allinger, Y.H. Yuh and J.H. Lii, J. Am. Chem. Soc., 111 (1989) 8551-8566.
6. N.L. Allinger, Y.H. Yuh and J.H. Lii, J. Am. Chem. Soc., 112 (1990) 8293-8307.
7. A.D. French and M.K. Dowd, J. Mol. Struct. (Theochem), 286 (1993) 183.
8. Conformational space search, J. Mol. Struct (Theochem), 308 (1994) 1-271.
9. J. Koca, J. Mol. Struct (Theochem), 308 (1994) 13-24.
10. J. Koca, S. Pérez and A. Imberty, J. Comput. Chem., 16 (1995) 296-310.
11. M. Hricovini, R. Shah and J.P. Carver, Biochemistry, 31 (1992) 10018-10023.
12. I. Braccini, V. Michon, C. Hervé du Penhoat, A. Imberty and S. Pérez, Int. J. Biol. Macromol. 15 (1993) 52-55.
13. S. Pérez, in P.H. Reiser and M. Mathlouthi (Eds.), Sucrose Properties and Application, Blackie Academic and Professional, Glasgow, 1994, pp. 11-32.
14. J.C. Hanson, L.C. Sieker and L.H. Jensen, Acta Crystallogr. Sect B, B29 (1973) 797-808.
15. G.M. Brown and H.A. Levy, Acta Crystallogr. Sect B., B29 (1973) 790-797.
16. P.E. Pfeffer, L. Odier and R.L. Dudley, J. Carbohydr. Res., 9 (1990) 619-629.
17. K. Bock and R.U. Lemieux, Carbohydr. Res., 100 (1982) 63-74.
18. C. Christofides and D.B. Davis, J. Chem. Soc. Chem. Commun., (1985) 1533-1534.
19. D.C. McCain and J.L. Markley, J. Am. Chem. Soc., 108 (1986) 4259-4264.
20. C. Hervé du Penhoat, A. Imberty, N. Roques, V. Michon, J. Mentech, G. Descotes and S. Pérez, J. Am. Chem. Soc., 113 (1991) 3720-3727.
21. L. Poppe and H. Van Halbeek, J. Am. Chem. Soc., 114 (1992) 1092-1094.
22. E.S. Stevens and C.A. Duda, J. Am. Chem. Soc, 113 (1991) 8622-8627.
23. M. Mathlouthi and D.V. Luu, J. Carbohydr. Res., 81 (1980) 203-212.
24. V. Tran and J.W. Brady, Biopolymers, 29 (1990) 961-976.
25. S. Pérez, C. Meyer, A. Imberty and A. French, in M. Mathlouti, J.A. Kanters and G.G. Birch (Eds.), Sweet Taste Chemoreception, Elsevier Applied Science, London, 1993, pp. 55-73.
26. IUPAC-IUB Commission on Biochemical Nomenclature, Arch. Biochem. Biophys., 145 (1971) 405-421.
27. R.H. Marchessault and S. Pérez, Biopolymers, 18 (1979) 2369-2374.
28. D. Cremer and J.A Pople, J. Am. Chem. Soc, 97 (1975) 1354-1358.
29. G. Lipari and A. Szabo, J. Am. Chem. Soc., 104 (1982) 4546-4559.
30. S. Macura, Y. Huang, D. Suter and R.R. Ernst, J. Magn. Reson., 43 (1981) 259-281.
31. D. Neuhaus and M. Williamson, The Nuclear Overhauser Effect in Structural and Conformational Analysis, VCH Publishers, Cambridge, 1989, p. 292.
32. W.H. Press, B.P. Flannery, S.A. Teukolsky and W.T. Vettering, Numerical Recipes in Pascal, The Art of Scientific Computing, Cambridge University Press, Cambridge, 1989.
33. A.D. French, R.S. Rowland and N.L. Allinger, in A.D. French and J.W. Brady (Eds), Computer Modeling of Carbohydrate Molecules, ACS Symp. Ser. No. 430, American Chemical Society, Washington, DC, 1990, pp. 120-140.
34. D.A. Cuming and J.P. Carver, Biochemistry, 26 (1987) 6664-6676.
35. J.H. Noggle and R.E. Schirmer, The Nuclear Overhauser Effect, Academic Press, New York, 1971.
36. E.T Olejniczak, R.T. Gampe and S.W. Fesik, J. Magn. Reson., 67 (1986) 28-41.
37. J. Shriver and S. Edmonson, Biochemistry, 32 (1993) 1610-1617.
38. E.S. Stevens and B.K. Sathyanarayana, Carbohydr. Res., 166 (1987) 181-193.
39. V. Tran and J.W. Brady, Biopolymers, 29 (1990) 977-997.
40. F.J. Bates, Polarimetry, Saccharimetry and the Sugars, NBS Circular No. 440, U.S. Government Printing Office, Washington, DC, 1942.
41. C. Meyer, S. Pérez, C. Hervé du Penhoat and V. Michon, J. Am. Chem. Soc., 105 (1993) 10300-10310.
42. A. Ejchart and J. Dabrowski, Magn. Reson. Chem., 30 (1992) 5115-5124.
43. J. Keeler, D. Neuhaus and M.P. Williamson, J. Magn. Reson., 72 (1987) 45-68.
44. S.B. Engelsen, C. Hervé du Penhoat and S. Pérez, J. Phys. Chem., 99 (1995) 13334-13351.
45. A.D. French and M.K. Dowd, J. Mol. Struct. (Theochem), 286 (1993) 183-201.
46. A.D. French, L. Schäfer and S.Q. Newton, Carbohydr. Res., 239 (1993) 51-60.