title: Solution conformation of a pectic acid fragment by 1H-NMR and molecular dynamics.
abstract: 1H-NMR and molecular dynamics simulations in vacuo and in water of (1-->4)-alpha-D-galacturono-disaccharide were performed. The results of the molecular dynamics simulations showed that the molecule fluctuates between two conformations characterized by different values of torsion angles around the glycosidic linkage and two different intramolecular hydrogen bonds. When these conformations are extrapolated to a regular polymeric structure, they generate pectic acid compatible with a 2(1)- or a right-handed 3(1)-helix.
authors.affiliation: Dipartimento di Chimica, Università di Roma, La Sapienza, Italy.
authors.forename: A
authors.initials: A
authors.lastname: Di Nola
authors.forename: G
authors.initials: G
authors.lastname: Fabrizi
authors.forename: D
authors.initials: D
authors.lastname: Lamba
authors.forename: A L
authors.initials: AL
authors.lastname: Segre
mesh_terms: D001704:Biopolymers / Q000737:chemistry; D002236:Carbohydrate Conformation; D002240:Carbohydrate Sequence; D004187:Disaccharides / Q000737:chemistry; D009682:Magnetic Resonance Spectroscopy; D008969:Molecular Sequence Data; D010368:Pectins / Q000737:chemistry*; D012996:Solutions; D013816:Thermodynamics
chemical_list: D001704:Biopolymers; D004187:Disaccharides; D012996:Solutions; D010368:Pectins; C003181:polygalacturonic acid