The prediction of the characteristics of some polysaccharides from molecular modeling. Comparison with effective behavior

Abstract

Molecular modeling is a convenient technique to predict the behavior of polymers in solution as well as in the solid state; also, interaction with water and other small molecules can be examined. In our presentation, the main techniques used for molecular modeling of polysaccharides are briefly recalled and applied to different systems for which the chemical structure is known (allowing valuable description of the molecule). Then, experimental determination of the local conformation by NMR or of the global dimensions of galactomannan and chitosan chains by light scattering are compared with the corresponding predicted parameters with good agreement; interaction of amylose with water is studied by thermogravimetry and DSC and strongly interacting water are localized by molecular modeling. At end, modeling of crystalline and amorphous solids together with surface interactions is presented. For the first time, this paper demonstrates from a series of data obtained in our laboratory the validity of the molecular modeling approach proposed to predict the behaviour of polysaccharides in solution or solid state. © 2004 Elsevier Ltd. All rights reserved.