The SPASIBA force field as an essential tool for studying the structure and dynamics of saccharides

摘要

The SPASIBA force field has been applied to the determination of the structure and dynamical properties of various disaccharides. It has been shown that the experimental properties (structure, dipole moment, conformational relative energies) are satisfactorily predicted. The anomeric and exo-anomeric effects are confidently reproduced without specific terms for the a and β anomers and the type of glycosidic linkages.