Perez, Serge and Fadda, Elisa and Makshakova, Olga (2021) Computational Modeling in Glycoscience. Comprehensive Glycoscience: Second Edition. pp. 374-404. ISSN 9780128222447

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Abstract

The ubiquitous occurrences of glycans (from oligo to polysaccharides) as cell components to significant constituents of the terrestrial biomass provide the glycans with a panel of biological functions and physicochemical properties. The progress made in algorithms and computational power allows for the simulation of glycans in their natural environment, and new dimensions, both spatial and temporal, can be assessed. The review will illustrate advancements in high-performance computing have allowed molecular simulation methods not only to play a more substantial role in supporting experiments but to transcend such mandate to guide experimental design and to lead autonomously scientific discovery.

Item Type:	Article
Additional Information:	Cite as: Serge Perez, Elisa Fadda, Olga Makshakova, 1.15 - Computational Modeling in Glycoscience☆, Editor(s): Joseph J. Barchi, Comprehensive Glycoscience (Second Edition), Elsevier, 2021, Pages 374-404, ISBN 9780128222447, https://doi.org/10.1016/B978-0-12-819475-1.00004-3.
Keywords:	Cellulose;Cellulose nanocrystals;Chemokines;Coarse-grained methods;DockingGenetic algorithms;Glycanaminoglyans;Glycans;Glycobioinformatics;Glycosyl hydrolases;Glycosyltransferases;Heuristic methods;Lectins;Lewis; XMolecular dynamics;Molecular mechanics;Monoclonal antibodies;Monte Carlo calculations;N-linked glycans;Oligosaccharides;O-linked glycans;Polysaccharides;Protein-carbohydrates interactions;Transport proteins
Academic Unit:	Faculty of Science and Engineering > Chemistry Faculty of Science and Engineering > Research Institutes > Hamilton Institute Faculty of Science and Engineering > Research Institutes > Human Health Institute
Item ID:	17433
Identification Number:	https://doi.org/10.1016/B978-0-12-819475-1.00004-3
Depositing User:	Elisa Fadda
Date Deposited:	17 Aug 2023 09:23
Journal or Publication Title:	Comprehensive Glycoscience: Second Edition
Publisher:	Science Direct
Refereed:	Yes
URI:	Publisher
Use Licence:	This item is available under a Creative Commons Attribution Non Commercial Share Alike Licence (CC BY-NC-SA). Details of this licence are available here

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