title: Internal dynamics of hydroxymethyl rotation from CH2 cross-correlated dipolar relaxation in methyl-beta-D-glucopyranoside.
abstract: Conventional relaxation parameters (T1(-1), T2(-1), and NOE), obtained at different temperatures and magnetic fields, are reported for the hydroxymethyl (C6) carbon in methyl-beta-D-glucopyranoside in a D2O/DMSO cryosolvent. These data are interpreted with the Lipari-Szabo model. In addition, two-field measurements of longitudinal and spin-locked relaxation rates related to the cross-correlated carbon-proton dipole-dipole interactions for the same carbon are reported. The complete data set consisting the conventional and cross-correlated relaxation parameters is interpreted using a new "hybrid" approach, in which the Lipari-Szabo model for the auto-correlated spectral densities is combined with the two-site jump model for the cross-correlated spectral densities, with the global correlation time as a common parameter. The two-site jump rates thus obtained are in reasonable agreement with the ultrasonic relaxation measurements, and have reasonable temperature dependence.
authors.affiliation: Department of Inorganic and Analytical Chemistry, University of Debrecen, Egyetem tér 1, H-4010 Debrecen, Hungary.
authors.forename: Katalin E
authors.initials: KE
authors.lastname: Kövér
authors.forename: Gyula
authors.initials: G
authors.lastname: Batta
authors.forename: Jozef
authors.initials: J
authors.lastname: Kowalewski
authors.forename: Leila
authors.initials: L
authors.lastname: Ghalebani
authors.forename: Danuta
authors.initials: D
authors.lastname: Kruk
mesh_terms: D000465:Algorithms; D001665:Binding Sites; D002244:Carbon / Q000737:chemistry; D003198:Computer Simulation; D006859:Hydrogen / Q000737:chemistry; D046911:Macromolecular Substances; D009682:Magnetic Resonance Spectroscopy / Q000379:methods*; D008757:Methylglucosides / Q000032:analysis* / Q000737:chemistry*; D008956:Models, Chemical; D008958:Models, Molecular; D008968:Molecular Conformation; D012399:Rotation; D012680:Sensitivity and Specificity; D013223:Statistics as Topic; D013696:Temperature
chemical_list: D046911:Macromolecular Substances; D008757:Methylglucosides; D002244:Carbon; D006859:Hydrogen