The Correlation of Carbohydrate Molecular Motion with N.O.E. Buildup Spectra.

Abstract

The rates of buildup of the n.O.e. (nuclear Overhauser effect) including the effects of conformational averaging, anisotropic tumbling and internal motion were calculated for methyl O-α-L-fucopyranosyl-(1→2)-β-D-galactopyranoside. This methodology is found to effectively distinguish between different computational models of carbohydrate solution behaviour, providing a new tool for the evaluation of molecular modelling predictions in solution. These studies support the MM2* force field, continuum solvent treatment (GB/SA) and molecular dynamic (MD) integration, and reinforce the concept of flexibility about the glycosidic linkage.