Cellobiose, molecular model structure

A novel method for the determination of the 3D structure of oligosaccharides in the solid state using experimental C NMR data was presented. A novel approach employed this information, combined with C chemical shift surfaces for the glycosidic bond carbons in the generation of NMR pseudopotential energy functions suitable for use as constraints in molecular modelling simulations. Application of the method to trehalose, cellobiose, and cellotetraose produces 3D models that agree remarkably well with the reported X-ray structures. The usefulness of the approach is further demonstrated in the determination of the 3D structure of the cellohexaose, an hexasaccharide for which no X-ray data has been reported. 

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