Computational and experimental analysis of oligosaccharide conformation and dynamics
2011 (English)In: Abstracts of Papers, 241st ACS National Meeting & Exposition, Anaheim, CA, United States, March 27-31, 2011, American Chemical Society (ACS), 2011Conference paper (Refereed)
Carbohydrate structures in the form of glycoconjugates are found in Nature, e.g., as N- and O-linked glycoproteins, glycolipids, short-chain lipopolysaccharides also referred to as lipooligosaccharides and saponins. The carbohydrate constituent may be studied as part of the glycoconjugate or as oligosaccharides. A number of experimental biophysical techniques are available in order to investigate their conformation and dynamics, in particular, NMR spectroscopy, both in solution and in the solid state, X-ray diffraction on crystals, neutron diffraction with isotopic substitution carried out in the solution state, optical rotation, ultrasonic relaxation and more recently Raman optical activity. Computational approaches including molecular mechanics,1 molecular dynamics simulations,2 ab initio and DFT methods3 may subsequently be employed to study and interpret conformational equilibria based on experimental data. The use of carbon-13 site-specifically synthesized oligosaccharides for obtaining, in particular, conformationally dependent trans-glycosidic homo- and heteronuclear coupling constants and interpretation of conformational equilibria from these based on recently developed Karplus-type relationships for spin-spin coupling constants over three bonds4 will be presented for different oligosaccharides in quest for a description of the population distribution of the torsion angles at the glycosidic linkage.
Place, publisher, year, edition, pages
American Chemical Society (ACS), 2011.
IdentifiersURN: urn:nbn:se:su:diva-59791OAI: oai:DiVA.org:su-59791DiVA: diva2:479962
241st ACS National Meeting & Exposition