An integrated approach to NMR spin relaxation in flexible biomolecules: Application to Β-D-glucopyranosyl-(1→6)-α-D -mannopyranosyl-OMe

Journal of Chemical Physics

Volumn 131, Issue 23, 2009, Pages

  Zerbetto, Mirco ^a   Polimeno, Antonino ^a   Kotsyubynskyy, Dmytro ^b   Ghalebani, Leila ^b   Kowalewski, Jozef ^b   Meirovitch, Eva ^c   Olsson, Ulrika ^b   Widmalm, Göran ^b  

^a UNIVERSITY OF PADOVA   (Italy)

^b STOCKHOLM UNIVERSITY   (Sweden)

^c BAR ILAN UNIVERSITY   (Israel)

Author keywords

[No Author keywords available]

Indexed keywords

CROSS-CORRELATED RELAXATION; DEGREE OF FREEDOM; DIFFUSIVE PROPERTIES; DIPOLE-DIPOLE; FLEXIBLE MOLECULES; GLOBAL MOTION; GLYCOSIDIC LINKAGES; INTEGRATED APPROACH; INTERNAL MOTION; LOCAL GEOMETRY; NEW THEORY; NMR RELAXATION; NUCLEAR OVERHAUSER ENHANCEMENT; QUANTUM CHEMICAL CALCULATIONS; REORIENTATIONAL DYNAMICS; SPIN RELAXATION; STATISTICAL INDEPENDENCE; TEMPERATURE RANGE; TIME SCALE SEPARATION; TORSIONAL MOTION;

DISSOLUTION; QUANTUM CHEMISTRY; RELAXATION PROCESSES; SPIN DYNAMICS;

NUCLEAR MAGNETIC RESONANCE;

DISACCHARIDE; GLUCOSE; MANNOSE;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; CONFORMATION; METHODOLOGY; MOLECULAR DYNAMICS; MOTION; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY;

CARBOHYDRATE CONFORMATION; DISACCHARIDES; GLUCOSE; MAGNETIC RESONANCE SPECTROSCOPY; MANNOSE; MODELS, MOLECULAR; MOLECULAR DYNAMICS SIMULATION; MOTION;

EID: 73449099648     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3268766     Document Type: Article

References (40)

1. R. A. Dwek, Chem. Rev. (Washington, D.C.) 0009-2665 96, 683 (1996). 10.1021/cr940283b
2. M. Pavelka, Glycosciences (Chapman and Hall, London, 1997), pp. 277-289.
3. C. Landersjö, R. Stenutz, and G. Widmalm, J. Am. Chem. Soc. 0002-7863 119, 8695 (1997). 10.1021/ja970473e (Pubitemid 27406303)
4. J. Kowalewski and L. Mäler, Nuclear Spin Relaxation in Liquids (Taylor & Francis, New York, 2006).
5. J. Cavanagh, W. J. Fairbrother, A. G. Palmer, and N. J. Skelton, Protein NMR Spectroscopy (Academic, San Diego, 1996).
6. A. Kumar, R. C. R. Grace, and P. K. Madhu, Prog. Nucl. Magn. Reson. Spectrosc. 0079-6505 37, 191 (2000). 10.1016/S0079-6565(00)00023-6 (Pubitemid 30907122)
7. L. Ghalebani, P. Bernatowicz, S. N. Aski, and J. Kowalewski, Concepts Magn. Reson. 1552-5023 30, 110 (2007).
8. U. Olsson, E. Säẃn, R. Stenutz, and G. Widmalm, Chemistry (Weinheim, Ger.) 0947-6539 15, 8886 (2009). 10.1002/chem.200900507
9. D. E. Woessner, J. Chem. Phys. 0021-9606 36, 1 (1962). 10.1063/1.1732274
10. H. Wennerström, G. Lindblom, and B. Lindman, Chem. Scr. 6, 97 (1974).
11. H. Wennerstroem, B. Lindman, O. Soederman, T. Drakenberg, and J. B. Rosenholm, J. Am. Chem. Soc. 0002-7863 101, 6860 (1979). 10.1021/ja00517a012
12. G. Lipari and A. Szabo, J. Am. Chem. Soc. 0002-7863 104, 4546 (1982). 10.1021/ja00381a009
13. G. Lipari and A. Szabo, J. Am. Chem. Soc. 0002-7863 104, 4559 (1982). 10.1021/ja00381a010
14. A. Polimeno and J. H. Freed, Adv. Chem. Phys. 0065-2385 83, 89 (1993). 10.1002/9780470141410.ch3
15. A. Polimeno and J. H. Freed, J. Phys. Chem. 0022-3654 99, 10995 (1995). 10.1021/j100027a047
16. K. A. Earle, J. K. Moscicki, A. Polimeno, and J. H. Freed, J. Chem. Phys. 0021-9606 106, 9996 (1997). 10.1063/1.474114
17. V. S. S. Sastry, A. Polimeno, R. H. Crepeau, and J. H. Freed, J. Chem. Phys. 0021-9606 105, 5773 (1996). 10.1063/1.472421
18. Y. E. Shapiro, E. Kahana, V. Tugarinov, Z. Liang, J. H. Freed, and E. Meirovitch, Biochemistry 0006-2960 41, 6271 (2002). 10.1021/bi012132q (Pubitemid 34525991)
19. E. Meirovitch, A. Polimeno, and J. H. Freed, J. Phys. Chem. B 1089-5647 110, 20615 (2006). 10.1021/jp061403+
20. E. Meirovitch, Y. E. Shapiro, A. Polimeno, and J. H. Freed, J. Phys. Chem. A 1089-5639 110, 8366 (2006). 10.1021/jp056975t (Pubitemid 44115508)
21. E. Meirovitch, A. Polimeno, and J. H. Freed, J. Phys. Chem. B 1089-5647 111, 12865 (2007). 10.1021/jp072156s (Pubitemid 350136477)
22. V. Barone, M. Zerbetto, and A. Polimeno, J. Comput. Chem. 0192-8651 30, 2 (2009). 10.1002/jcc.21007
23. M. J. Frisch, G. W. Trucks, H. B. Schlegel, GAUSSIAN 03, Revision C.02, Gaussian, Inc., Wallingford, CT, 2004.
24. M. Zerbetto, A. Polimeno, P. Cimino, and V. Barone, J. Chem. Phys. 0021-9606 128, 024501 (2008). 10.1063/1.2812280
25. L. Hermosilla, C. Sieiro, P. Calle, M. Zerbetto, and A. Polimeno, J. Phys. Chem. B 1089-5647 112, 11202 (2008). 10.1021/jp804675q
26. A. Abragam, The Principles of Nuclear Magnetism (Oxford University Press, Oxford, 1961).
27. D. J. Schneider and J. H. Freed, Adv. Chem. Phys. 0065-2385 73, 387 (1989). 10.1002/9780470141229.ch10
28. D. Frezzato, G. Kothe, and G. J. Moro, J. Phys. Chem. B 1089-5647 105, 1281 (2001). 10.1021/jp0034574 (Pubitemid 32252358)
29. J. Kowalewski, D. Kruk, and G. Parigi, Adv. Inorg. Chem. 0898-8838 57, 42 (2005).
30. D. Kruk, Theory of Evolution and Relaxation in Multi-Spin Systems (Arima, Bury St. Edmunds, 2007.
31. G. Moro, Chem. Phys. 0301-0104 118, 167 (1987). 10.1016/0301-0104(87) 87034-9
32. G. Moro, Chem. Phys. 0301-0104 118, 181 (1987). 10.1016/0301-0104(87) 87035-0
33. S. A. Schichman and R. L. Amey, J. Phys. Chem. 0022-3654 75, 98 (1971). 10.1021/j100671a017
34. L. Ghalebani, D. Kotsyubynskyy, and J. Kowalewski, J. Magn. Reson. 1090-7807 195, 1 (2008). 10.1016/j.jmr.2008.07.025
35. C. Ammann, P. Meier, and A. E. Merbach, J. Magn. Reson. (1969-1992) 0022-2364 46, 319 (1982). 10.1016/0022-2364(82)90147-0
36. J. Kowalewski, A. Ericsson, and R. Vestin, J. Magn. Reson. (1969-1992) 0022-2364 31, 165 (1978). 10.1016/0022-2364(78)90179-8
37. E. R. Henry and A. Szabo, J. Chem. Phys. 0021-9606 82, 4753 (1985). 10.1063/1.448692
38. J. Kowalewski, M. Effemey, and J. Jokisaari, J. Magn. Reson. 1090-7807 157, 171 (2002). 10.1006/jmre.2002.2590
39. J. García de la Torre, M. L. Huertas, and B. Carrasco, J. Magn. Reson. 1090-7807 147, 138 (2000). 10.1006/jmre.2000.2170
40. M. Zerbetto, A. Polimeno, and E. Meirovitch, J. Phys. Chem. B 1089-5647 113, 13613 (2009). 10.1021/jp9046819