title: The conformation of a ribose derivative in aqueous solution: a neutron-scattering and molecular dynamics study.
abstract: The structure of aqueous solutions of methyl β-D-ribofuranoside was investigated by coupling molecular dynamics (MD) simulations and neutron scattering measurements with isotopic substitution. Using a sample of the sugar isotopically-labeled at a single unique position, neutron scattering structure factors and radial distribution functions can be compared with MD simulations constrained to different conformations to determine which conformer best fits the experimental results. Three different simulations were performed with the methyl ether group of the sugar unconstrained and constrained in each of its staggered orientations. The results of the unconstrained simulation showed that the methyl ester group occupied predominantly the 300° position, which is in agreement with the diffraction experimental results. This result suggests that the molecular mechanics force field used in the simulation adequately describes the conformation of the 1-methyl ether group in the methyl β-D-ribofuranoside.
authors.affiliation: Department of Food Science, Stocking Hall, Cornell University, Ithaca, NY, 14853.
authors.forename: Philip E
authors.initials: PE
authors.lastname: Mason
authors.forename: George W
authors.initials: GW
authors.lastname: Neilson
authors.forename: Marie-Louise
authors.initials: ML
authors.lastname: Saboungi
authors.forename: John W
authors.initials: JW
authors.lastname: Brady
authors.forename: C Allen
authors.initials: CA
authors.lastname: Bush
mesh_terms: D008958:Models, Molecular; D056004:Molecular Dynamics Simulation; D033363:Neutron Diffraction; D009502:Neutrons; D012266:Ribose; D012996:Solutions; D014867:Water / Q000737:chemistry
chemical_list: D012996:Solutions; D014867:Water; D012266:Ribose
keywords: aqueous ribose solutions; neutron diffraction; ribose