Abstract

Many theoretical studies on carbohydrates have been published in the last century. Building on these developments, a procedure is presented to select stable conformations of monosaccharides in aqueous solution from samplings on potential energy surfaces (PES) obtained from quantum mechanics. Considerations regarding the property chosen to validate conformational samplings are also presented. The conformations found for D-xylopyranose present an optical rotation value of +20.35°, which coincides with the experimental value (+18.8°).

Keywords: Monosaccharide conformations, monosaccharide potential energy surface, optical rotation calculations for carbohydrate, carbohydrate conformations, optical rotation, D-xylopyranose