title: Distinguishing Epimers Through Raman Optical Activity.
abstract: The Raman optical activity spectra of the epimers β-D-glucose and β-D-galactose, two monosaccharides of biological importance, have been calculated using molecular dynamics combined with a quantum mechanics/molecular mechanics approach. Good agreement between theoretical and experimental spectra is observed for both monosaccharides. Full band assignments have been carried out, which has not previously been possible for carbohydrate epimers. For the regions where the spectral features are opposite in sign, the differences in the vibrational modes have been noted and ascribed to the band sign changes.
authors.affiliation: Manchester Institute of Biotechnology and School of Chemistry, University of Manchester , 131 Princess Street, Manchester, M1 7DN, Great Britain.
authors.forename: Shaun T
authors.initials: ST
authors.lastname: Mutter
authors.affiliation: Manchester Institute of Biotechnology and School of Chemistry, University of Manchester , 131 Princess Street, Manchester, M1 7DN, Great Britain.
authors.forename: François
authors.initials: F
authors.lastname: Zielinski
authors.affiliation: Department of Chemistry, University of Antwerp , Groenenborgerlaan 171, 2020 Antwerp, Belgium.
authors.forename: Christian
authors.initials: C
authors.lastname: Johannessen
authors.affiliation: Manchester Institute of Biotechnology and School of Chemistry, University of Manchester , 131 Princess Street, Manchester, M1 7DN, Great Britain.
authors.forename: Paul L A
authors.initials: PL
authors.lastname: Popelier
authors.affiliation: School of Applied Sciences, RMIT University , GPO Box 2476, Melbourne, Victoria 3001, Australia.
authors.forename: Ewan W
authors.initials: EW
authors.lastname: Blanch
mesh_terms: D056004:Molecular Dynamics Simulation; D009005:Monosaccharides / Q000737:chemistry; D009904:Optical Rotation; D011789:Quantum Theory; D013059:Spectrum Analysis, Raman / Q000379:methods*
chemical_list: D009005:Monosaccharides