title: Conformation and dynamics of a cyclic (1-->2)-beta-D-glucan.
abstract: A molecular modelling and nuclear magnetic resonance spectroscopic study was performed in order to gain insight into the conformational preferences of cyclosophoroheptadecaose. MM3 molecular mechanics calculations predicted a non-symmetric conformer with a small cavity of 3.7 A diameter as the lowest energy form. Molecular dynamics simulations gave insight into the dynamics of the free cyclosophoroheptadecaose and also supported the results of molecular mechanics calculations. A fair agreement was found between experimental data and corresponding average values predicted by molecular modelling.
authors.affiliation: Centre de Recherches sur les Macromolécules Végétales, CNRS, Grenoble, France.
authors.forename: I
authors.initials: I
authors.lastname: André
authors.forename: K
authors.initials: K
authors.lastname: Mazeau
authors.forename: F R
authors.initials: FR
authors.lastname: Taravel
authors.forename: I
authors.initials: I
authors.lastname: Tvaroska
mesh_terms: D002236:Carbohydrate Conformation; D002240:Carbohydrate Sequence; D002851:Chromatography, High Pressure Liquid; D005285:Fermentation; D009682:Magnetic Resonance Spectroscopy / Q000379:methods; D008958:Models, Molecular; D008969:Molecular Sequence Data; D009844:Oligosaccharides / Q000096:biosynthesis / Q000737:chemistry* / Q000302:isolation & purification; D016961:Rhizobium leguminosarum / Q000378:metabolism; D013816:Thermodynamics
chemical_list: D009844:Oligosaccharides; C096189:cyclosophoroheptadecaose