Recent applications of QM/MM calculations in drug discovery and hydrogen tunneling.

Ian H. Hillier, Neil A. Burton, M. Paul Gleeson, Gary Tresadern, Louise Karwowski

    Research output: Chapter in Book/Report/Conference proceedingConference contribution

    Abstract

    The use of QM/MM calcns. to understand the potency of a range of inhibitors of adenosine deaminase and human neutrophil elastase will be described. In these cases the activity is found to depend upon the relative stability of a reaction intermediate,rather than upon the inhibitor binding energy.The importance of tunnelling in proton transfer reactions catalyzed by enzymes will be illustrated by describing recent work on methylamine dehydrogenase and malic enzyme. [on SciFinder (R)]
    Original languageEnglish
    Title of host publicationAbstracts of Papers, 228th ACS National Meeting, Philadelphia, PA, United States, August 22-26, 2004
    Publication statusPublished - 2004

    Fingerprint

    Dive into the research topics of 'Recent applications of QM/MM calculations in drug discovery and hydrogen tunneling.'. Together they form a unique fingerprint.

    Cite this