Determination of conformational flexibility of methyl α-cellobioside in solution by NMR spectroscopy and molecular simulations*
2004 (English)In: Journal of Physical Chemistry A, ISSN 1089-5639, Vol. 108, no 18, 3932-3937 p.Article in journal (Refereed) Published
The conformational flexibility of methyl α-cellobioside in water and dimethyl sulfoxide solutions was investigated by 1D 1H,1H T-ROESY experiments. In combination with molecular dynamics simulations, effective proton−proton distances could be derived using experimentally determined cross-relaxation rates. An anti-ψ-conformational state was present in both solvents confirming a previous flexibility hypothesis at this torsion angle. In water solution, an anti-φ-conformational state was also detected and quantified. These results show that already at the disaccharide level a large flexibility is present at the glycosidic linkage. In addition to the syn-conformation which is present to 93% for the title compound in water solution, the minor anti-φ- and anti-ψ-conformational states are populated to 2% and 5%, respectively.
Place, publisher, year, edition, pages
American Chemical Society , 2004. Vol. 108, no 18, 3932-3937 p.
IdentifiersURN: urn:nbn:se:su:diva-23169DOI: 10.1021/jp049714cOAI: oai:DiVA.org:su-23169DiVA: diva2:190476
Part of urn:nbn:se:su:diva-1722004-05-132004-05-132009-12-28Bibliographically approved