A reinvestigation towards the conformation of methyl α- d-mannopyranosyl-(1 → 6)- α- d-mannopyranoside by a combined ROE and molecular dynamics analysis

Conformational analysis of α- d-Man p-(1 → 6)- α- d-Man p1-OMe, by a combination of extensive molecular dynamics calculations in water and ROE buildup series, afforded two main minima, namely, gf/ ψ = 95/−178 and gf/ ψ = 140/−185. Transitions between these minima are observed, which have not previou...

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Bibliographic Details
Published in:Carbohydrate research 1995-08, Vol.273 (1), p.11-26
Main Authors: Spronk, Bertina A., Rivera-Sagredo, Alfonso, Kamerling, Johannis P., Vliegenthart, Johannes F.G.
Format: Article
Language:English
Subjects:
Carbohydrate Conformation
Carbohydrate Sequence
Conformation
Disaccharides - chemistry
Magnetic Resonance Spectroscopy
Mannose
Mannose - chemistry
Methylmannosides - chemistry
Molecular dynamics
Molecular Sequence Data
NMR spectroscopy
α-(1 → 6) Glycosidic linkage
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Summary:Conformational analysis of α- d-Man p-(1 → 6)- α- d-Man p1-OMe, by a combination of extensive molecular dynamics calculations in water and ROE buildup series, afforded two main minima, namely, gf/ ψ = 95/−178 and gf/ ψ = 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.
ISSN:0008-6215
1873-426X
DOI:10.1016/0008-6215(95)00061-W