Molecular Mechanics Modeling of α-(1→2)-, α-(1→3)-, and α-(1→6)-Linked Mannosyl Disaccharides with MM3(92)1

Abstract

MM3(92) was used to study the conformational flexibility of α-(1→2), α-(1→3), and α-(1→6)-linked mannosyl dimers. Mannosyl rings were allowed to relax, and several sets of exo-cyclic orientations were included in the study. Two- and three-dimensional Ramachandran energy representations are similar to those for glucosyl dimers with related linkages. Crystal structures lie in low-energy regions of the maps near local minima. Our results are compared with those presented earlier based on other modeling methods.