Conformation of glycosaminoglycans by ion mobility mass spectrometry and molecular modelling.

2.50
Hdl Handle:
http://hdl.handle.net/10541/74834
Title:
Conformation of glycosaminoglycans by ion mobility mass spectrometry and molecular modelling.
Authors:
Jin, L; Barran, P; Deakin, Jon A; Lyon, Malcolm; Uhrín, D
Abstract:
We 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.
Affiliation:
University of Edinburgh, School of Chemistry, Joseph Black Building, West Mains Rd., Edinburgh, UK EH9 3JJ.
Citation:
Conformation of glycosaminoglycans by ion mobility mass spectrometry and molecular modelling. 2005, 7 (19):3464-71 Phys Chem Chem Phys
Journal:
Physical Chemistry Chemical Physics
Issue Date:
7-Oct-2005
URI:
http://hdl.handle.net/10541/74834
DOI:
10.1039/b508644b
PubMed ID:
16273147
Type:
Article
Language:
en
ISSN:
1463-9076
Appears in Collections:
All Paterson Institute for Cancer Research

Full metadata record

DC FieldValue Language
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.en
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
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