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Molecular Aspects of Biotechnology: Computational Models and Theories pp 263–298Cite as

Theoretical Study of the Catalyzed Hydration of CO2 by Carbonic Anhydrase: A Brief Overview.

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Part of the book series: NATO ASI Series ((ASIC,volume 368))

Abstract

The catalytic cycle of the hydration of CO2 by the Carbonic Anhydrase enzyme has been studied by means of ab initio calculations. Environmental effects have been taken into account by a continuum model. All the four steps of the catalytic mechanism have been studied. It is shown that the two different mechanisms proposed for the CO2 hydration (step 3) can be competitive if a more detailed description of the active site is made. The inclusion of environmental effects turns out to be essential to understand the HCO -3 release and the water binding (step 4). The problem of modelling enzymatic reactions is discussed.

A contribution from the “Grup de Química Quàntica de l‘Institut d‘Estudis Catalans“

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Authors and Affiliations

  1. Departament de Química, Universitat Autònoma de Barcelona, 08193, Bellaterra, Catalonia, Spain

    Miquel Sola, Agusti Lledos & Juan Bertran

  2. Laboratori de Química Computacional, Estudi General de Girona, Plaça de l‘Hospital, 6, 17071, Girona; Catalonia, Spain

    Miquel Duran

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  1. Miquel Sola
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  2. Agusti Lledos
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Editors and Affiliations

  1. Department of Chemistry, Universitat Autònoma de Barcelona, Bellaterra (Barcelona), Spain

    Juan Bertrán

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Sola, M., Lledos, A., Duran, M., Bertran, J. (1992). Theoretical Study of the Catalyzed Hydration of CO2 by Carbonic Anhydrase: A Brief Overview.. In: Bertrán, J. (eds) Molecular Aspects of Biotechnology: Computational Models and Theories. NATO ASI Series, vol 368. Springer, Dordrecht. https://doi.org/10.1007/978-94-011-2538-3_12

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  • DOI: https://doi.org/10.1007/978-94-011-2538-3_12

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