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Catalysis: transition-state molecular recognition?


Reference:

Williams, I. H., 2010. Catalysis: transition-state molecular recognition? Beilstein Journal of Organic Chemistry, 6, pp. 1026-1034.

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    Official URL:

    http://dx.doi.org/10.3762/bjoc.6.117

    Abstract

    The key to understanding the fundamental processes of catalysis is the transition state (TS): indeed, catalysis is a transition-state molecular recognition event. Practical objectives, such as the design of TS analogues as potential drugs, or the design of synthetic catalysts (including catalytic antibodies), require prior knowledge of the TS structure to be mimicked. Examples, both old and new, of computational modelling studies are discussed, which illustrate this fundamental concept. It is shown that reactant binding is intrinsically inhibitory, and that attempts to design catalysts that focus simply upon attractive interactions in a binding site may fail. Free-energy changes along the reaction coordinate for S(N)2 methyl transfer catalysed by the enzyme catechol-O-methyl transferase are described and compared with those for a model reaction in water, as computed by hybrid quantum-mechanical/molecular-mechanical molecular dynamics simulations. The case is discussed of molecular recognition in a xylanase enzyme that stabilises its sugar substrate in a (normally unfavourable) boat conformation and in which a single-atom mutation affects the free-energy of activation dramatically.

    Details

    Item Type Articles
    CreatorsWilliams, I. H.
    DOI10.3762/bjoc.6.117
    Uncontrolled Keywordscatalysis, transition state, molecular recognition, computational simulation, enzymes
    DepartmentsFaculty of Science > Chemistry
    Publisher StatementWilliams_BJOC_2010_6_1026.pdf: This is an Open Access article under the terms of the Creative Commons Attribution License (http://creativecommons.org/licenses/by/2.0), which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. The license is subject to the Beilstein Journal of Organic Chemistry terms and conditions: (http://www.beilstein-journals.org/bjoc) The definitive version of this article is the electronic one which can be found at: doi:10.3762/bjoc.6.117
    RefereedYes
    StatusPublished
    ID Code22018

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