title: NMR and modelling studies of disaccharide conformation.
abstract: Long-range heteronuclear coupling constants were measured across the glycosidic linkages for a series of eight alpha- or beta-linked disaccharides in aqueous solution. Multiple 13C site-selective excitation experiments using 1H decoupling in conjunction with pulsed field gradient-enhanced spectroscopy were used to determine 3J(C,H) values. These were subsequently compared with the respective couplings calculated, using a Karplus relationship, from molecular dynamics simulations with the explicit inclusion of water.
authors.affiliation: School of Chemical Sciences, The University of New South Wales, Sydney 2052, Australia. n.cheetham@unsw.edu.au
authors.forename: Norman W H
authors.initials: NW
authors.lastname: Cheetham
authors.forename: Paramita
authors.initials: P
authors.lastname: Dasgupta
authors.forename: Graham E
authors.initials: GE
authors.lastname: Ball
mesh_terms: D002236:Carbohydrate Conformation; D002240:Carbohydrate Sequence; D003198:Computer Simulation; D004187:Disaccharides / Q000737:chemistry*; D009682:Magnetic Resonance Spectroscopy; D008958:Models, Molecular
chemical_list: D004187:Disaccharides