Computational Tools for Chemical Biology
Chapter 6: Computational Chemistry Tools in Glycobiology: Modelling of Carbohydrate–Protein Interactions
Published:25 Oct 2017
Special Collection: 2017 ebook collectionSeries: Chemical Biology
A. Lacetera, M. Á. Berbís, A. Nurisso, J. Jiménez-Barbero, and S. Martín-Santamaría, in Computational Tools for Chemical Biology, ed. S. Martín-Santamaría, The Royal Society of Chemistry, 2017, ch. 6, pp. 145-164.
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Molecular modelling provides a major impact in the field of glycosciences, helping in the characterisation of the molecular basis of the recognition between lectins from pathogens and human glycoconjugates, and in the design of glycocompounds with anti-infectious properties. The conformational properties of oligosaccharides are complex, and therefore, the simulation of these properties is a challenging task. Indeed, the development of suitable force fields is required for the proper simulation of important problems in glycobiology, such as the interatomic interactions responsible for oligosaccharide and glycoprotein dynamics, including O-linkages in oligo- and polysaccharides, and N- and O-linkages in glycoproteins. The computational description of representative examples is discussed, herein, related to biologically active oligosaccharides and their interaction with lectins and other proteins, and the new routes open for the design of glycocompounds with promising biological activities.