title: A reinvestigation towards the conformation of methyl alpha-D-mannopyranosyl-(1-->6)-alpha-D-mannopyranoside by a combined ROE and molecular dynamics analysis.
abstract: Conformational analysis of alpha-D-Man p-(1-->6)-alpha-D-Man p1-OMe, by a combination of extensive molecular dynamics calculations in water and ROE buildup series, afforded two main minima, namely, phi/psi = 95/-178 and phi/psi = 140/-185. Transitions between these minima are observed, which have not previously been demonstrated using other approaches. In contrast to literature data for the glycosidic linkage, describing equal populations of both the gg and the gt rotamers, it was found that the gg conformer is present to ca. 96%. The non-reducing mannosyl unit showed approximately a 1:1 ratio for the gg:gt equilibrium, in accordance with earlier reports.
authors.affiliation: Department of Bio-Organic Chemistry, Utrecht University, The Netherlands.
authors.forename: B A
authors.initials: BA
authors.lastname: Spronk
authors.forename: A
authors.initials: A
authors.lastname: Rivera-Sagredo
authors.forename: J P
authors.initials: JP
authors.lastname: Kamerling
authors.forename: J F
authors.initials: JF
authors.lastname: Vliegenthart
mesh_terms: D002236:Carbohydrate Conformation; D002240:Carbohydrate Sequence; D004187:Disaccharides / Q000737:chemistry*; D009682:Magnetic Resonance Spectroscopy; D008358:Mannose / Q000737:chemistry*; D008766:Methylmannosides / Q000737:chemistry*; D008969:Molecular Sequence Data
chemical_list: D004187:Disaccharides; D008766:Methylmannosides; C096047:methyl 6-O-mannopyranosylmannopyranoside; D008358:Mannose