Multifaceted Computational Modeling In Glycoscience

18 July 2022
Cette revue présente de manière exhaustive l’ensemble des méthodes de simulations numériques permettant de couvrir les différents niveaux d’organisation structurales des glycanes complexes et polysaccharides et de la gamme de leurs interactions avec des protéines. Cliquez sur le titre pour plus d'informations.

Cette revue, basée sur l’analyse de plus de 600 références bibliographiques, s’accompagne de la présentation de 150 applications bioinformatiques : outils de constructions et de visualisation, bases de données et analyses structurales, et applications glycobioinformatiques.

Résumé:
« Glycoscience assembles all the scientific disciplines involved in studying various molecules and macromolecules containing carbohydrates and complex glycans. Such an ensemble involves one of the most extensive sets of molecules in quantity and occurrence since they occur in all microorganisms and higher organisms. Once the compositions and sequences of these molecules are established, the determination of their three-dimensional structural and dynamical features is a step toward understanding the molecular basis underlying their properties and functions. The range of the relevant computational methods capable of addressing such issues is anchored by the specificity of stereoelectronic effects from quantum chemistry to mesoscale modeling throughout molecular dynamics and mechanics and coarse-grained and docking calculations. The Review leads the reader through the detailed presentations of the applications of computational modeling. The illustrations cover carbohydrate–carbohydrate interactions, glycolipids, and N- and O-linked glycans, emphasizing their role in SARS-CoV-2. The presentation continues with the structure of polysaccharides in solution and solid-state and lipopolysaccharides in membranes. The full range of protein-carbohydrate interactions is presented, as exemplified by carbohydrate-active enzymes, transporters, lectins, antibodies, and glycosaminoglycan binding proteins. A final section features a list of 150 tools and databases to help address the many issues of structural glycobioinformatics. »

La revue est disponible ici.