title: QM/MM study of D-fructose in aqueous solution.
abstract: The QM/MM molecular dynamics methodology was applied to the study of the two main D-fructose tautomers present in aqueous solution, beta-D-fructofuranose and beta-D-fructopyranose. The solute was treated at the AM1 semi-empirical level, and for the solvent water molecules we used the TIP3P potential. We analyzed the structure of the water molecules around the hydroxyl groups to explain the differences in sweet taste between the two tautomers.
authors.affiliation: Equipe Chimie et Biochimie Théoriques, UMR CNRS-Université Henri Poincaré, Vandoeuvre-lès-Nancy, France.
authors.forename: Marília T C Martins
authors.initials: MT
authors.lastname: Costa
mesh_terms: D002236:Carbohydrate Conformation; D003198:Computer Simulation; D005632:Fructose / Q000737:chemistry*; D006860:Hydrogen Bonding; D007536:Isomerism; D011789:Quantum Theory; D012996:Solutions; D013649:Taste; D014867:Water
chemical_list: D012996:Solutions; D014867:Water; D005632:Fructose