Catalysis: transition-state molecular recognition?


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

Related documents:

PDF (Williams_BJOC_2010_6_1026.pdf) - Requires a PDF viewer such as GSview, Xpdf or Adobe Acrobat Reader
Download (955kB) | Preview

    Official URL:

    Related URLs:


    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.


    Item Type Articles
    CreatorsWilliams, I. H.
    Related URLs
    URLURL Type
    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 (, 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: ( The definitive version of this article is the electronic one which can be found at: doi:10.3762/bjoc.6.117
    ID Code22018


    Actions (login required)

    View Item

    Document Downloads

    More statistics for this item...