Molecular conformations of a disaccharide investigated using NMR spectroscopy
2006 (English)In: Journal of Biomolecular NMR, ISSN 0925-2738, Vol. 35, 89-101 p.Article in journal (Refereed) Published
The molecular structure of -l-Rhap-(1→ 2)--l-Rhap-OMe has been investigated using conformation sensitive NMR parameters: cross-relaxation rates, scalar 3 J CH couplings and residual dipolar couplings obtained in a dilute liquid crystalline phase. The order matrices of the two sugar residues are different, which indicates that the molecule cannot exist in a single conformation. The conformational distribution function, , related to the two glycosidic linkage torsion angles and was constructed using the APME method, valid in the low orientational order limit. The APME approach is based on the additive potential (AP) and maximum entropy (ME) models. The analyses of the trajectories generated in molecular dynamics and Langevin dynamics (LD) computer simulations gave support to the distribution functions constructed from the experimental NMR parameters. It is shown that at least two conformational regions are populated on the Ramachandran map and that these regions exhibit very different molecular order. Electronic Supplementary Material Supplementary material is available for this article at http://www.dx.doi.org/10.1007/s10858-006-9006-0 and is accessible for authorized users.
Place, publisher, year, edition, pages
Springer Netherlands , 2006. Vol. 35, 89-101 p.
carbohydrates, conformation, NMR spectroscopy, residual dipolar couplings, oligosaccharides
Research subject Physical Chemistry
IdentifiersURN: urn:nbn:se:su:diva-19530DOI: 10.1007/s10858-006-9006-0OAI: oai:DiVA.org:su-19530DiVA: diva2:186054