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dc.contributor.authorJin, L
dc.contributor.authorBarran, P
dc.contributor.authorDeakin, Jon A
dc.contributor.authorLyon, Malcolm
dc.contributor.authorUhrín, D
dc.date.accessioned2009-07-21T16:54:39Z
dc.date.available2009-07-21T16:54:39Z
dc.date.issued2005-10-07
dc.identifier.citationConformation of glycosaminoglycans by ion mobility mass spectrometry and molecular modelling. 2005, 7 (19):3464-71 Phys Chem Chem Physen
dc.identifier.issn1463-9076
dc.identifier.pmid16273147
dc.identifier.doi10.1039/b508644b
dc.identifier.urihttp://hdl.handle.net/10541/74834
dc.description.abstractWe have performed conformational analyses of heparin-derived oligosaccharide ions in the gas phase using a combination of ion-mobility mass spectrometry and molecular modelling. Negative mode electrospray ionisation was used to generate singly (disaccharide, [C12H15NO19S3Na3]-) and doubly charged (tetrasaccharides, [C24H30N2O38S6Na6]2- and [C24H31N2O35S5Na5]2-) ions containing three and six Na+ ions, respectively. Good agreement was obtained between the experimental and theoretical cross sections. The latter were obtained using modelled structures generated by the AMBER-based force field. Analysis of the conformations of the oligosaccharide ions shows that sodium cations play a major role in stabilizing these ions in the gas phase. This was seen in the formation of oligomers of the disaccharide ion and "compact" structures of tetrasaccharide ions. Interestingly, the gas phase conformations of the three tetrasaccharide ions with different primary structures were significantly different.
dc.language.isoenen
dc.subject.meshCarbohydrate Conformation
dc.subject.meshCarbohydrate Sequence
dc.subject.meshDisaccharides
dc.subject.meshGlycosaminoglycans
dc.subject.meshHeparin
dc.subject.meshIons
dc.subject.meshModels, Chemical
dc.subject.meshOligosaccharides
dc.subject.meshSpectrometry, Mass, Electrospray Ionization
dc.titleConformation of glycosaminoglycans by ion mobility mass spectrometry and molecular modelling.en
dc.typeArticleen
dc.contributor.departmentUniversity of Edinburgh, School of Chemistry, Joseph Black Building, West Mains Rd., Edinburgh, UK EH9 3JJ.en
dc.identifier.journalPhysical Chemistry Chemical Physicsen
html.description.abstractWe have performed conformational analyses of heparin-derived oligosaccharide ions in the gas phase using a combination of ion-mobility mass spectrometry and molecular modelling. Negative mode electrospray ionisation was used to generate singly (disaccharide, [C12H15NO19S3Na3]-) and doubly charged (tetrasaccharides, [C24H30N2O38S6Na6]2- and [C24H31N2O35S5Na5]2-) ions containing three and six Na+ ions, respectively. Good agreement was obtained between the experimental and theoretical cross sections. The latter were obtained using modelled structures generated by the AMBER-based force field. Analysis of the conformations of the oligosaccharide ions shows that sodium cations play a major role in stabilizing these ions in the gas phase. This was seen in the formation of oligomers of the disaccharide ion and "compact" structures of tetrasaccharide ions. Interestingly, the gas phase conformations of the three tetrasaccharide ions with different primary structures were significantly different.


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