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    Molecular simulations of carbohydrates and protein–carbohydrate interactions: motivation, issues and prospects


    Fadda, Elisa and Woods, Robert J. (2010) Molecular simulations of carbohydrates and protein–carbohydrate interactions: motivation, issues and prospects. Drug Discovery Today, 15 (15-16). pp. 596-609. ISSN 1359-6446

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    Abstract

    The characterization of the 3D structure of oligosaccharides, their conjugates and analogs is particularly challenging for traditional experimental methods. Molecular simulation methods provide a basis for interpreting sparse experimental data and for independently predicting conformational and dynamic properties of glycans. Here, we summarize and analyze the issues associated with modeling carbohydrates, with a detailed discussion of four of the most recently developed carbohydrate force fields, reviewed in terms of applicability to natural glycans, carbohydrate–protein complexes and the emerging area of glycomimetic drugs. In addition, we discuss prospectives and new applications of carbohydrate modeling in drug discovery.

    Item Type: Article
    Keywords: Molecular simulations; carbohydrates; protein–carbohydrate interactions;
    Academic Unit: Faculty of Science and Engineering > Chemistry
    Item ID: 7825
    Identification Number: https://doi.org/10.1016/j.drudis.2010.06.001
    Depositing User: Elisa Fadda
    Date Deposited: 27 Jan 2017 17:15
    Journal or Publication Title: Drug Discovery Today
    Publisher: Elsevier
    Refereed: Yes
    Funders: Science Foundation Ireland (SFI)
    URI:

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