Molecular dynamics simulations of the disaccharide alpha-D-Manp-(1-->3)-beta -D-Glcp-OMe have been performed in vacuo and in water solution. Heteronuclear scalar coupling constants were measured across the glycosidic linkage. In conjunction with previously obtained experimental data, namely a trans-glycosidic proton-proton distance and the generalized order parameter a description of the molecular system is presented. The disaccharide exists in a major conformational state and has limited flexibility on a shorter time scale, i.e., less than its rotational correlation time (tau (M)). Excursions to other conformational states are required to obtain agreement between simulation and experiment. Thus, on a longer time scale (>tau (M)) these conformational states are populated to some extent. The combined approach of molecular dynamics simulations and NMR experiments is therefore able to generate a consistent molecular picture.