MOLECULAR MODELING OF 2 DISACCHARIDES CONTAINING FRUCTOPYRANOSE LINKED TO GLUCOPYRANOSE

Ramachandran energy surfaces for the disaccharides leucrose and turanose were computed using MM3. For each molecule, thirty-two combinations of hydroxyl and primary alcohol group orientations were considered. The calculations used a dielectric constant of 4.0 and the maps were generated on a 20-degrees grid-spacing. The models compared well with the corresponding crystal structures except for significant deviations in some of the anomeric C-O bond lengths.