title: Exploring the conformational energy landscape of glassy disaccharides by cross polarization magic angle spinning 13C nuclear magnetic resonance and numerical simulations. II. Enhanced molecular flexibility in amorphous trehalose.
abstract: This paper uses chemical shift surfaces to simulate experimental (13)C cross polarization magic angle spinning spectra for amorphous solid state disaccharides, paying particular attention to the glycosidic linkage atoms in trehalose, sucrose, and lactose. The combination of molecular mechanics with density functional theory/gauge invariant atomic orbital ab initio methods provides reliable structural information on the conformational distribution in the glass. The results are interpreted in terms of an enhanced flexibility that trehalose possesses in the amorphous solid state, at least on the time scale of (13)C nuclear magnetic resonance measurements. Implications of these findings for the fragility of trehalose glass and bioprotectant action are discussed.
authors.affiliation: Groupe Matière Condensée et Matériaux, Unversité de Rennes 1, Campus de Beaulieu, F-35042 Rennes Cedex, France.
authors.forename: Ronan
authors.initials: R
authors.lastname: Lefort
authors.forename: Patrice
authors.initials: P
authors.lastname: Bordat
authors.forename: Attilio
authors.initials: A
authors.lastname: Cesaro
authors.forename: Marc
authors.initials: M
authors.lastname: Descamps
mesh_terms: D002250:Carbon Radioisotopes; D003198:Computer Simulation; D004187:Disaccharides / Q000737:chemistry; D004735:Energy Transfer; D009682:Magnetic Resonance Spectroscopy / Q000379:methods*; D008956:Models, Chemical; D008958:Models, Molecular; D008968:Molecular Conformation; D044367:Phase Transition; D013113:Spin Labels; D014199:Trehalose / Q000737:chemistry*
chemical_list: D002250:Carbon Radioisotopes; D004187:Disaccharides; D013113:Spin Labels; D014199:Trehalose