Carbohydrate-Protein Interactions. Molecular Modeling Insights

The title “Carbohydrate-Protein Interactions – Molecular Modelling Insights” summarizes the scope of the review article.

Such interactions are central to our understanding of enzymatic processes involving glycosyltransferases and glycosidases, as well as interactions with lectins, antibodies, viruses, transporters and other proteins. A thorough coverage of current computational methods is provided with critical assessment at the quantum-mechanical level of both molecular orbital and density functional theory, as well as applications of a range of semi-empirical and empirical methods involved in the characterizations of the interactions throughout “docking methods”. The examples selected illustrate the usefulness, as well as the present limitations, of various computational methods in elucidating the structural basis underlying functional and biological roles of carbohydrates in their dialogue with proteins. The conclusion sections aims at defining a road-map for glyco-computational endeavor. The review is extensive, by its length, the number of illustrations and by the literature covered with more than 500 references.