ABSTRACT
Structures of protein-carbohydrate complexes can be investigated experimentally by x-ray crystallography or nuclear magnetic resonance (NMR) (Chapters 1 and 2). However, the crystallization of these complexes is often complicated by the inherent ¢exibility of carbohydrates, whereas NMR is more appropriate for the determination of conformation of bound carbohydrates rather than the nature of the interactions occurring with a protein. Computational molecular modeling techniques offer attractive alternatives for the study of protein-carbohydrate interactions. These techniques have been widely used in conformational studies of carbohydrates, as well as in the investigation of carbohydrate-protein recognition. Notably, molecular docking can provide insight into protein-ligand interactions in systems that are difˆcult to study experimentally.
