THE CORRELATION OF CARBOHYDRATE MOLECULAR-MOTION WITH NOE BUILDUP SPECTRA

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.