Exploring conformational energy landscape of glassy disaccharides by cross polarization magic angle spinning C13 NMR and numerical simulations. I. Methodological aspects

Journal of Chemical Physics

Volumn 126, Issue 1, 2007, Pages

  Lefort, Ronan ^a   Bordat, Patrice ^b   Cesaro, Attilio ^c   Descamps, Marc ^d  

^a UNIVERSITÉ DE RENNES 1   (France)

^b UNIVERSITÉ DE PAU ET DES PAYS DE L'ADOUR   (France)

^c UNIVERSITY OF TRIESTE   (Italy)

^d UNIV LILLE   (France)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTER SIMULATION; CONFORMATIONS; GLASS; NUCLEAR MAGNETIC RESONANCE; POLARIZATION; PROBABILITY DENSITY FUNCTION; SPECTRUM ANALYZERS;

ATOMIC ORBITAL CHEMICAL SHIFT; CHEMICAL SHIFT SURFACES; MAGIC ANGLE SPINNING; SPINNING SPECTRA;

CARBOHYDRATES;

CARBON; DISACCHARIDE;

ARTICLE; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; CONFORMATION; ENERGY TRANSFER; METHODOLOGY; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; PHASE TRANSITION; SPIN LABELING;

CARBON RADIOISOTOPES; COMPUTER SIMULATION; DISACCHARIDES; ENERGY TRANSFER; MAGNETIC RESONANCE SPECTROSCOPY; MODELS, CHEMICAL; MODELS, MOLECULAR; MOLECULAR CONFORMATION; PHASE TRANSITION; SPIN LABELS;

EID: 33947522861     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2409934     Document Type: Article

References (31)

1. R. M. Venable, F. Delaglio, S. E. Norris, and D. I. Freedberg, Carbohydr. Res. 340, 863 (2005).
2. L. Hemmingsen, D. E. Madsen, A. L. Esbensen, L. Olsen, and S. B. Engelsen, Carbohydr. Res. 0008-6215 339, 937 (2004); S. Perez, A. Imberty, S. B. Engelsen, J. Gruza, K. Mazeau, J. Jimenez-Barbero, A. Poveda, J.-F. Espinosa, B. P. van Eyck, and G. Johnson, Carbohydr. Res. 314, 141 (1998).
3. L. Hemmingsen, D. E. Madsen, A. L. Esbensen, L. Olsen, and S. B. Engelsen, Carbohydr. Res. 0008-6215 339, 937 (2004); S. Perez, A. Imberty, S. B. Engelsen, J. Gruza, K. Mazeau, J. Jimenez-Barbero, A. Poveda, J.-F. Espinosa, B. P. van Eyck, and G. Johnson, Carbohydr. Res. 314, 141 (1998).
4. S. Furlan, G. La Penna, A. Perico, and A. Ces̀ro, Carbohydr. Res. 340, 959 (2005).
5. P. Zhang, A. N. Klymachyov, S. Brown, J. G. Ellington, and P. J. Grandinetti, Solid State Nucl. Magn. Reson. 12, 221 (1998).
6. C. W. Swalina, R. J. Zauhar, M. J. DeGrazia, and G. Moyna, J. Biomol. NMR 21, 49 (2001).
7. E. P. O'Brien and G. Moyna, Carbohydr. Res. 339, 87 (2004).
8. R. Lefort, A. De Gusseme, J.-F. Willart, F. Daǹde, and M. Descamps, Int. J. Pharm. 280, 209 (2004).
9. M. Paris, H. Bizot, J. Emery, J. Y. Buzare, and A. Buleon, Int. J. Biol. Macromol. 0141-8130 29, 127 (2001); M. Paris, H. Bizot, J. Emery, J. Y. Buzare, and A. Buleon, Int. J. Biol. Macromol. 0141-8130 29, 137 (2001); S. L. Maunu, Prog. Nucl. Magn. Reson. Spectrosc. 0079-6505 10.1016/S0079-6565(01)00041-3 40, 151 (2002); P. A. Tishmack, D. E. Bugay, and S. R. Byrn, J. Pharm. Sci. 92, 441 (2003).
10. M. Paris, H. Bizot, J. Emery, J. Y. Buzare, and A. Buleon, Int. J. Biol. Macromol. 0141-8130 29, 127 (2001); M. Paris, H. Bizot, J. Emery, J. Y. Buzare, and A. Buleon, Int. J. Biol. Macromol. 0141-8130 29, 137 (2001); S. L. Maunu, Prog. Nucl. Magn. Reson. Spectrosc. 0079-6505 10.1016/S0079-6565(01)00041-3 40, 151 (2002); P. A. Tishmack, D. E. Bugay, and S. R. Byrn, J. Pharm. Sci. 92, 441 (2003).
11. M. Paris, H. Bizot, J. Emery, J. Y. Buzare, and A. Buleon, Int. J. Biol. Macromol. 0141-8130 29, 127 (2001); M. Paris, H. Bizot, J. Emery, J. Y. Buzare, and A. Buleon, Int. J. Biol. Macromol. 0141-8130 29, 137 (2001); S. L. Maunu, Prog. Nucl. Magn. Reson. Spectrosc. 0079-6505 10.1016/S0079-6565(01)00041-3 40, 151 (2002); P. A. Tishmack, D. E. Bugay, and S. R. Byrn, J. Pharm. Sci. 92, 441 (2003).
12. M. Paris, H. Bizot, J. Emery, J. Y. Buzare, and A. Buleon, Int. J. Biol. Macromol. 0141-8130 29, 127 (2001); M. Paris, H. Bizot, J. Emery, J. Y. Buzare, and A. Buleon, Int. J. Biol. Macromol. 0141-8130 29, 137 (2001); S. L. Maunu, Prog. Nucl. Magn. Reson. Spectrosc. 0079-6505 10.1016/S0079-6565(01)00041-3 40, 151 (2002); P. A. Tishmack, D. E. Bugay, and S. R. Byrn, J. Pharm. Sci. 92, 441 (2003).
13. W. E. Reiher III, Ph.D. thesis, Harvard University, 1985.
14. N. Foloppe and A. D. MacKerell, Jr., J. Comput. Chem. 21, 26 (2000).
15. W. D. Cornell, P. Cieplak, C. I. Bayly, I. R. Gould, K. M. J. Merz, D. M. Ferguson, D. C. Spellmeyer, T. Fox, J. W. Caldwell, and P. A. Kollman, J. Am. Chem. Soc. 117, 5179 (1995).
16. G. A. Jeffrey and R. Nanni, Carbohydr. Res. 137, 21 (1985).
17. M. J. Frisch, G. W. Trucks, H. B. Schlegel, GAUSSIAN 03, Revision B.05, Gaussian Inc., Pittsburgh, PA, 2003.
18. C. W. Swalina, R. J. Zauhar, M. J. DeGrazia, and G. Moyna, J. Biomol. NMR 21, 49 (2001).
19. D. C. Young, Computational Chemistry (Wiley, New York, 2002); T. Heine and G. Seifert, in Calculation of NMR and EPR Parameters, edited by, M. Kaupp, M. Bühl, and, D. V. G. Malkin, (Wiley, New York, 2004).
20. D. C. Young, Computational Chemistry (Wiley, New York, 2002); T. Heine and G. Seifert, in Calculation of NMR and EPR Parameters, edited by, M. Kaupp, M. Bühl, and, D. V. G. Malkin, (Wiley, New York, 2004).
21. G. M. Brown, D. C. Rohrer, and B. Berking, Acta Crystallogr., Sect. B: Struct. Crystallogr. Cryst. Chem. 0567-7408 10.1107/S0567740872007654 B28, 3145 (1972); G. M. Brown and H. A. Levy, Acta Crystallogr., Sect. B: Struct. Crystallogr. Cryst. Chem. 0567-7408 10.1107/S0567740873003353 B29, 790 (1973); D. C. Fries, S. T. Rao, and M. Sundralingam, Acta Crystallogr., Sect. B: Struct. Crystallogr. Cryst. Chem. B27, 994 (1971).
22. G. M. Brown, D. C. Rohrer, and B. Berking, Acta Crystallogr., Sect. B: Struct. Crystallogr. Cryst. Chem. 0567-7408 10.1107/S0567740872007654 B28, 3145 (1972); G. M. Brown and H. A. Levy, Acta Crystallogr., Sect. B: Struct. Crystallogr. Cryst. Chem. 0567-7408 10.1107/S0567740873003353 B29, 790 (1973); D. C. Fries, S. T. Rao, and M. Sundralingam, Acta Crystallogr., Sect. B: Struct. Crystallogr. Cryst. Chem. B27, 994 (1971).
23. G. M. Brown, D. C. Rohrer, and B. Berking, Acta Crystallogr., Sect. B: Struct. Crystallogr. Cryst. Chem. 0567-7408 10.1107/S0567740872007654 B28, 3145 (1972); G. M. Brown and H. A. Levy, Acta Crystallogr., Sect. B: Struct. Crystallogr. Cryst. Chem. 0567-7408 10.1107/S0567740873003353 B29, 790 (1973); D. C. Fries, S. T. Rao, and M. Sundralingam, Acta Crystallogr., Sect. B: Struct. Crystallogr. Cryst. Chem. B27, 994 (1971).
24. T. Kupka, G. Pasterna, P. Lodowski, and W. Szeja, Magn. Reson. Chem. 37, 421 (1999).
25. A. D. French, G. P. Johnson, A.-M. Kelterer, M. K. Dowd, and C. J. Cramer, J. Phys. Chem. A 106, 4988 (2002).
26. Q. Liu, R. K. Schmidt, B. Teo, P. A. Karplus, and J. W. Brady, J. Am. Chem. Soc. 119, 7851 (1997).
27. M. M. Kuttel and K. J. Naidoo, Carbohydr. Res. 340, 875 (2005).
28. Calculation of NMR and EPR Parameters (Wiley-VCH, New York, 2004); D. A. Forsyth and A. B. Sebag, J. Am. Chem. Soc. 119, 9483 (1997).
29. Calculation of NMR and EPR Parameters (Wiley-VCH, New York, 2004); D. A. Forsyth and A. B. Sebag, J. Am. Chem. Soc. 119, 9483 (1997).
30. W. L. Mattice and U. W. Sutter, in Conformational Theory of Large Molecules: The Rotational Isomeric State Model in Macromolecular Systems (Wiley-Interscience, New York, 1994), p. 1.
31. R. Lefort, P. Bordat, A. Ces̀ro, and M. Descamps, 126, 014511 (2006), following paper.