title: Neutron diffraction and simulation studies of the exocyclic hydroxymethyl conformation of glucose.
abstract: The techniques of neutron diffraction with isotopic substitution (NDIS) and molecular dynamics (MD) simulations have been used to examine the rotational conformation of the exocyclic hydroxymethyl group of D-glucopyranose. First order H/D NDIS experiments were performed on the H6 position in 3m aqueous glucose solutions where the average coherent scattering length of the exchangeable hydrogen atoms was zero (i.e., all correlations between exchangeable hydrogen atoms and other atoms cancel and thus are not present in the scattering data). This H6 experimental result suggests that no single conformation for the C4-C5-C6-O6 dihedral reproduces the observed scattering data well, but that a mixture of the gg and gt conformations, which has been suggested by NMR experiments, gives a reasonable agreement between the MD and experimental data.
authors.affiliation: Department of Food Science, Stocking Hall, Cornell University, Ithaca, New York 14853, USA.
authors.forename: Philip E
authors.initials: PE
authors.lastname: Mason
authors.forename: George W
authors.initials: GW
authors.lastname: Neilson
authors.forename: John E
authors.initials: JE
authors.lastname: Enderby
authors.forename: Marie-Louise
authors.initials: ML
authors.lastname: Saboungi
authors.forename: Gabriel
authors.initials: G
authors.lastname: Cuello
authors.forename: John W
authors.initials: JW
authors.lastname: Brady
mesh_terms: D003198:Computer Simulation; D005947:Glucose / Q000737:chemistry*; D017665:Hydroxyl Radical; D008745:Methylation; D008956:Models, Chemical; D008958:Models, Molecular; D008968:Molecular Conformation; D033363:Neutron Diffraction / Q000379:methods*; D012996:Solutions; D014867:Water / Q000737:chemistry*
chemical_list: D012996:Solutions; D014867:Water; D017665:Hydroxyl Radical; D005947:Glucose