The rates of buildup of the n.O.e. (nuclear Overhauser effect) includi
ng the effects of conformational averaging, anisotropic tumbling and i
nternal motion were calculated for methyl -L-fucopyranosyl-(1-->2)-bet
a-D-galactopyranoside. This methodology is found to effectively distin
guish between different computational models of carbohydrate solution
behaviour, providing a new tool for the evaluation of molecular modell
ing predictions in solution. These studies support the MM2 force fiel
d, continuum solvent treatment (GB/SA) and molecular dynamic (MD) inte
gration, and reinforce the concept of flexibility about the glycosidic
linkage.