QSPR models for various physical properties of carbohydrates based on molecular mechanics and quantum chemical calculations.
Quantitative Structure-Property Relationships (QSPR) have been developed for a series of monosaccharides, including the physical properties of partial molar heat capacity, heat of solution, melting point, heat of fusion, glass-transition temperature, and solid state density. The models were based on molecular descriptors obtained from molecular mechanics and quantum chemical calculations, combined with other types of descriptors. Saccharides exhibit a large degree of conformational flexibility, therefore a methodology for selecting the energetically most favorable conformers has been developed, and was used for the development of the QSPR models. In most cases good correlations were obtained for monosaccharides. For five of the properties predictions were made for disaccharides, and the predicted values for the partial molar heat capacities were in excellent agreement with experimental values.
Dyekjaer
Jane Dannow
JD
Department of Chemistry, Technical University of Denmark, Building 207, DK-2800 Kgs., Lyngby, Denmark.
Jónsdóttir
Svava Osk
SO
D002236:Carbohydrate Conformation; D002241:Carbohydrates / Q000737:chemistry*; D055598:Chemical Phenomena; D002627:Chemistry, Physical; D008956:Models, Chemical; D008958:Models, Molecular; D021281:Quantitative Structure-Activity Relationship; D011789:Quantum Theory
D002241:Carbohydrates