Research in the Woods group examines the relationship between carbohydrate conformation and biological recognition. Areas of particular interest include carbohydrate antigenicity in immunological events, carbohydrate- processing enzymes, and the development of appropriate simulational methods for these systems. The flexibility of biomolecules is ideally suited to analysis by molecular dynamics simulations, whereas quantum mechanical methods are applied to examine enzyme mechanisms and develop the GLYCAM force field parameters. The relationship between carbohydrate sequence/structure and the affinity of carbohydrate- protein interactions is amenable to study by free energy perturbation and direct ΔG calculations. The computational methods are complemented by experimental techniques, such as NMR spectroscopy, X-ray crystallography, and mass spectrometry.
