MURAL - Maynooth University Research Archive Library

    Molecular simulations of complex carbohydrates and glycoconjugates

    Fadda, Elisa (2022) Molecular simulations of complex carbohydrates and glycoconjugates. Current Opinion in Chemical Biology, 69 (102175). pp. 1-10. ISSN 1367-5931

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    Complex carbohydrates (glycans) are the most abundant and versatile biopolymers in nature. The broad diversity of biochemical functions that carbohydrates cover is a direct consequence of the variety of 3D architectures they can adopt, displaying branched or linear arrangements, widely ranging in sizes, and with the highest diversity of building blocks of any other natural biopolymer. Despite this unparalleled complexity, a common denominator can be found in the glycans’ inherent flexibility, which hinders experimental characterization, but that can be addressed by high-performance computing (HPC)-based molecular simulations. In this short review, I present and discuss the state-of-the-art of molecular simulations of complex carbohydrates and glycoconjugates, highlighting methodological strengths and weaknesses, important insights through emblematic case studies, and suggesting perspectives for future developments.

    Item Type: Article
    Keywords: Molecular simulations; complex carbohydrates; glycoconjugates;
    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: 18050
    Identification Number:
    Depositing User: Elisa Fadda
    Date Deposited: 23 Jan 2024 10:48
    Journal or Publication Title: Current Opinion in Chemical Biology
    Publisher: Elsevier
    Refereed: Yes
    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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