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Computer Simulations of the Action of Metalloenzymes

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Molecular Modeling and Dynamics of Bioinorganic Systems

Part of the book series: NATO ASI Series ((ASHT,volume 41))

Abstract

Metalloenzymes play a major role in many biological processes, including the action of G-proteins (e.g. refs. [1–4]), DNA-polymerases [5–9] and many other biologically important proteins [10]. Elucidating the origin of the catalytic activity of such systems, as well as understanding their detailed mechanism, is of major fundamental and practical importance. Thus, it is not surprising that many proposals have been put forward to explain the role of metals in metalloenzymes and the role of enzymes in general (e.g. ref. [11]). Yet, despite the enormous progress in structural and biochemical studies, it is hard to assess the importance of different catalytic factors based on current experimental information. For example, although mutation experiments are very useful, they only provide circumstantial evidence since they can be interpreted in different ways. In view of these difficulties, it seems clear that any progress in quantitative understanding of enzyme action requires the use of computer aided structure function correlation. This work will address the current state of the art in computer modeling of the action of metalloenzymes and consider some future options.

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Author information

Authors and Affiliations

  1. Department of Chemistry, University of Southern California, Los Angeles, California, 90089-1062, USA

    Arieh Warshel

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  1. Arieh Warshel
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Editor information

Editors and Affiliations

  1. Department of Chemistry, University of Florence, Florence, Italy

    Lucia Banci

  2. Anorganisch-Chemisches Institut, Universität Heidelberg, Heidelberg, Germany

    Peter Comba

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© 1997 Springer Science+Business Media Dordrecht

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Warshel, A. (1997). Computer Simulations of the Action of Metalloenzymes. In: Banci, L., Comba, P. (eds) Molecular Modeling and Dynamics of Bioinorganic Systems. NATO ASI Series, vol 41. Springer, Dordrecht. https://doi.org/10.1007/978-94-011-5171-9_16

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  • DOI: https://doi.org/10.1007/978-94-011-5171-9_16

  • Publisher Name: Springer, Dordrecht

  • Print ISBN: 978-94-010-6174-2

  • Online ISBN: 978-94-011-5171-9

  • eBook Packages: Springer Book Archive

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