Internal dynamics of hydroxymethyl rotation from CH2 cross-correlated dipolar relaxation in methyl-β-D-glucopyranoside

Journal of Magnetic Resonance

Volumn 167, Issue 2, 2004, Pages 273-281

  Kövér, Katalin E ^a   Batta, Gyula ^a   Kowalewski, Jozef ^b   Ghalebani, Leila ^b   Kruk, Danuta ^b  

^a UNIVERSITY OF DEBRECEN   (Hungary)

^b STOCKHOLM UNIVERSITY   (Sweden)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL RELAXATION; FUNCTIONS; HAMILTONIANS; MAGNETIC FIELD EFFECTS; MATRIX ALGEBRA; ORGANIC COMPOUNDS; PROTONS; TENSORS;

DIPOLE-DIPOLE INTERACTIONS; RELAXATION PARAMETERS;

MAGNETIC RESONANCE;

CARBON; HYDROGEN; METHYLGLUCOSIDE;

ALGORITHM; ARTICLE; BINDING SITE; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; COMPARATIVE STUDY; COMPUTER SIMULATION; CONFORMATION; EVALUATION; MACROMOLECULE; METHODOLOGY; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; ROTATION; SENSITIVITY AND SPECIFICITY; STATISTICS; TEMPERATURE; VALIDATION STUDY;

ALGORITHMS; BINDING SITES; CARBON; COMPUTER SIMULATION; HYDROGEN; MACROMOLECULAR SUBSTANCES; MAGNETIC RESONANCE SPECTROSCOPY; METHYLGLUCOSIDES; MODELS, CHEMICAL; MODELS, MOLECULAR; MOLECULAR CONFORMATION; ROTATION; SENSITIVITY AND SPECIFICITY; STATISTICS; TEMPERATURE;

EID: 17444433442     PISSN: 10907807     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jmr.2004.01.003     Document Type: Article

References (51)

1. Shimizu H. Theory of the dependence of nuclear magnetic relaxation on the absolute sign of spin-spin coupling constant. J. Chem. Phys. 40:1964;3357-3364.
2. Blicharski J.S. Interference effects in nuclear magnetic relaxation. Phys. Lett. A. 24:1967;608-610.
3. Blicharski J.S. Interference effects in nuclear magnetic relaxation III. Acta Phys. Pol. A. 38:1970;19-24.
4. Werbelow L.G., Grant D.M. Intramolecular dipolar relaxation in multispin systems. Adv. Magn. Reson. 9:1977;189-299.
5. Goldman M. Interference effects in the relaxation of a pair of unlike spin-1/2 nuclei. J. Magn. Reson. 60:1984;437-452.
6. Werbelow L.G. Tycko R. Nuclear Magnetic Probes of Molecular Dynamics. 1994;223-263 Plenum, New York.
7. Werbelow L.G. Grant D.M., Harris R.K. Encyclopedia of Nuclear Magnetic Resonance. 1996;4072-4078 Wiley, Chichester.
8. Kumar A., Grace R.C.R., Madhu P.K. Cross-correlations in NMR. Prog. Nucl. Magn. Reson. Spectrosc. 37:2000;191-319.
9. Daragan V.A., Mayo K.H. Motional model analyses of protein and peptide dynamics using C-13 and N-15 NMR relaxation. Prog. Nucl. Magn. Reson. Spectrosc. 31:1997;63-105.
10. Fischer M.W.F., Majumdar A., Zuiderweg E.R.P. Protein NMR relaxation: theory, applications and outlook. Prog. Nucl. Magn. Reson. Spectrosc. 33:1998;207-272.
11. Brutscher B. Principles and applications of cross-correlated relaxation in biomolecules. Concept Magn. Reson. 12:2000;207-229.
12. Korzhnev D.M., Billeter M., Arseniev A.S., Orekhov V.Y. NMR studies of Brownian tumbling and internal motions in proteins. Prog. Nucl. Magn. Reson. Spectrosc. 38:2001;197-266.
13. Luginbuhl P., Wuthrich K. Semi-classical nuclear spin relaxation theory revisited for use with biological macromolecules. Prog. Nucl. Magn. Reson. Spectrosc. 40:2002;199-247.
14. Frueh D. Internal motions in proteins and interference effects in nuclear magnetic resonance. Prog. Nucl. Magn. Reson. Spectrosc. 41:2002;305-324.
15. Abragam A. The Principles of Nuclear Magnetism. 1961;Oxford University Press, Oxford.
16. Canet D. Nuclear Magnetic Resonance: Concepts and Methods. 1996;Wiley, Chichester.
17. Daragan V.A. Different relaxation rates for separate lines in carbon-13 multiplets. Dokl. Akad. Nauk. SSSR. 212:1973;657-659.
18. Daragan V.A., Khazanovich T.N., Stepanyants A.U. Cross-correlation effects in multiple spectra of carbon-13. Chem. Phys. Lett. 27:1974;89-92.
19. Grant D.M., Mayne C.L., Liu F., Xiang T.X. Spin-lattice relaxation of coupled nuclear spins with applications to molecular motion in liquids. Chem. Rev. 91:1991;1591-1624.
20. Ernst M., Ernst R.R. Heteronuclear dipolar cross-correlated cross relaxation for the investigation of side-chain motions. J. Magn. Reson. Ser. A. 110:1994;202-213.
21. 2 groups of amino acid side chains in proteins. J. Biomol. NMR. 11:1998;165-183.
22. 13C cross-correlation experiments: application to the N-terminal SH3 domain from drk. J. Mol. Biol. 276:1998;939-954.
23. 13C dipole-dipole cross-correlated spin relaxation as a probe of dynamics in unfolded proteins: application to the DrkN SH3 domain. J. Amer. Chem. Soc. 121:1999;3555-3556.
24. 5 J. Biomol. NMR. 20:2001;1-10.
25. Chenon M.T., Werbelow L.G. An NMR study of the solution dynamics of deltorphin-l. J. Amer. Chem. Soc. 124:2002;14066-14074.
26. McCain D.C., Markley J.L. Internal motions of the three hydroxymethyl groups in aqueous sucrose. J. Magn. Reson. 73:1987;244-251.
27. Kovacs H., Bagley S., Kowalewski J. Motional properties of two disaccharides in solutions as studied by carbon-13 relaxation and NOE outside of the extreme narrowing region. J. Magn. Reson. 85:1989;530-541.
28. Kowalewski J., Widmalm G. Multiple-field carbon-13 NMR relaxation study of cyclodextrins. J. Phys. Chem. 98:1994;28-34.
29. Mäler L., Lang J., Widmalm G., Kowalewski J. Multiple-field carbon-13 NMR relaxation investigation on melezitose. Magn. Reson. Chem. 33:1995;541-548.
30. Herzig J., Nudelman A., Gottlieb H.E. Studies in sugar chemistry. Part V. Methanolysis of acetylated sugars and glycosides in the presence of tin oxides and alkoxides. Carbohydr. Res. 177:1988;21-28.
31. Herzig J., Nudelman A. Studies in sugar chemistry. Part III. Regioselective heterogeneous O-deacylation of polyacylated sugars. Carbohydr. Res. 153:1986;162-167.
32. Ammann C., Meier P., Merbach A.E. A simple multinuclear NMR thermometer. J. Magn. Reson. 46:1982;319-321.
33. Kowalewski J., Ericsson A., Vestin R. Determination of NOE factors using the dynamic Overhauser enhancement technique combined with a non-linear fitting procedure. J. Magn. Reson. 31:1978;165-169.
34. Kövér K.E., Batta G. Simple difference experiments for detection of cross-correlation. Appl. Magn. Reson. 2:1991;729-740.
35. z order in NMR relaxation studies for measuring cross-correlation of chemical shift anisotropy and dipolar interactions Chem. Phys. Lett. 138:1987;601-606.
36. MATLAB 5.3 Reference Guide, Math Works, Natick, MA.
37. Doddrell D., Glushko V., Allerhand A. Theory of nuclear Overhauser enhancement and carbon-13-proton dipolar relaxation in proton-decoupled carbon-13 NMR spectra of macromolecules. J. Chem. Phys. 56:1972;3683-3689.
38. Brondeau J., Canet D. Longitudinal magnetic relaxation of carbon-13 (or nitrogen-15) interacting with a strongly irradiated proton system. J. Chem. Phys. 67:1977;3650-3654.
39. Lipari G., Szabo A. Model-free approach to the interpretation of nuclear magnetic resonance relaxation in macromolecules 1. Theory and range of validity. J. Amer. Chem. Soc. 104:1982;4546-4559.
40. Zhu L.Y., Kemple M.D., Landy S.B., Buckley P. Effect of dipolar cross correlation on model-free motional parameters obtained from C-13 relaxation in AX2 systems. J. Magn. Reson. Ser. B. 109:1995;19-30.
41. Kay L.E., Torchia D.A. The effects of dipolar cross correlation on C-13 methyl-carbon T1, T2, and NOE measurements in macromolecules. J. Magn. Reson. 95:1991;536-547.
42. Daragan V.A., Mayo K.H. Using the model-free approach to interpret C-13 NMR multiplet relaxation data from peptides and proteins. J. Magn. Reson. Ser. B. 107:1995;274-278.
43. Ishii Y., Terao T., Hayashi S. Theory and simulation of vibrational effects on structural measurements in solid-state NMR. J. Chem. Phys. 107:1997;2760-2774.
44. Kowalewski J., Effemey M., Jokisaari J. Dipole-dipole coupling constant for a directly bonded CH pair - a carbon-13 relaxation study. J. Magn. Reson. 157:2002;171-177.
45. Ottiger M., Bax A. Determination of relative N-HN, N-C′, C-alpha-C′, and C(Alpha)-H-alpha effective bond lengths in a protein by NMR in a dilute liquid crystalline phase J. Amer. Chem. Soc. 120:1998;12334-12341.
46. Haasnoot C.A.G., DeLeeuw F.A.A.M., Altona C. The relation between proton-proton NMR coupling constants and substituent electronegativities. I. An empirical generalization of the Karplus equation. Tetrahedron. 36:1980;2783-2792.
47. Stenutz R., Carmichael I., Widmalm G., Serianni A. Hydroxymethyl group conformation in saccharides: structural dependencies of 2JHH, 3JHH, and 1JCH spin-spin coupling constants. J. Org. Chem. 67:2002;949-958.
48. Tvaroska I., Taravel F.R., Utille J.P., Carver J.P. Quantum mechanical and NMR spectroscopy studies on the conformations of the hydroxymethyl and methoxymethyl groups in aldohexosides. Carbohydr. Res. 337:2002;353-367.
49. Behrends R., Cowman M.K., Eggers F., Eyring E.M., Kaatze U., Majewski J., Petrucci S., Richmann K.-H., Riech M.J. Ultrasonic relaxation and fast chemical kinetics of some carbohydrate aqueous solutions. J. Amer. Chem. Soc. 119:1997;2182-2186.
50. Stenger J., Cowman M., Eggers F., Eyring E.M., Kaatze U., Petrucci S. Molecular dynamics and kinetics of monosaccharides in solution. A broadband ultrasonic relaxation study. J. Phys. Chem. B. 104:2000;4782-4790.
51. 2O by NMR relaxation. J. Amer. Chem. Soc. 119:1997;1336-1345.