ARS | Publication request: Modelling the effect of solvents on carbohydrates

Submitted to: Mini-Reviews in Organic Chemistry
Publication Type: Review Article
Publication Acceptance Date: August 24, 2010
Publication Date: August 1, 2011
Citation: Vojtech, S., French, A.D. 2011. Modelling the effect of solvents on carbohydrates. Mini-Reviews in Organic Chemistry. 8:249-255.

Interpretive Summary: This paper reviews how water influences the properties of different carbohydrate materials, in comparison with the properties of the same molecule in a vacuum. These properties are calculated with computer software for molecular modeling. Until now, most studies were only carried out with only the molecule in question and solvent, if considered at all, was treated in a very general, approximate manner. The most recent methods still require testing, but sensible results have been obtained. Sometimes there is a small effect, and sometimes a larger effect. This information is of interest primarily to other scientists who are trying to understand the properties of foods and materials based on carbohydrate molecules.

Technical Abstract: Carbohydrates are polar molecules and their conformational and anomeric equilibrium can be strongly influenced by solvents. This review provides examples of studies addressing different issues of glycochemistry, such as anomeric equilibrium, conformational changes in rings, modelling of inter-residue linkages or complex carbohydrates and formation of carbohydrate-protein complexes. All these phenomena provide benchmark systems for testing of different solvent models.