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Electrostatics Models for Biology

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Computational Electrostatics for Biological Applications

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Abstract

Continuum electrostatics has been a crossing point between physical chemistry and biology since the early twentieth century. This review discusses briefly the field leading up to the introduction of Finite Difference Poisson–Boltzmann (FDPB) methods, followed by application of FDPB to structure/function relationships, including to enzymes and biomolecular interactions. The ease of application and limited computational requirements of continuum electrostatics models, in comparison with atomistic models and simulations, render them suitable for linking to the high-throughput data acquisition that is common in the postgenomic era. In addition to the large numbers of atomic structures yielded by structural biology and structural genomics, pipelines for structural annotation and comparative modelling open up further opportunities. The effectiveness of such wide-scale modelling relies on the quality of physical and computational models at the heart of a pipeline, and on the availability of biological read-outs with which to compare computed results. In the best cases, it is possible to derive and test new hypotheses for molecular structure/function relationships in biology.

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Authors and Affiliations

  1. Faculty of Life Sciences, Manchester Institute of Biotechnology, University of Manchester, 131 Princess Street, Manchester, M1 7DN, UK

    Ivan Sazanavets, Andrew Cawley & Jim Warwicker

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  1. Ivan Sazanavets
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  2. Andrew Cawley
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  3. Jim Warwicker
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Correspondence to Jim Warwicker .

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Editors and Affiliations

  1. CONCEPT Lab - CompuNet, Istituto Italiano di Tecnologia, Genova, Italy

    Walter Rocchia

  2. Institute of Applied Mathematics and Inf, National Research Council, Genova, Italy

    Michela Spagnuolo

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Sazanavets, I., Cawley, A., Warwicker, J. (2015). Electrostatics Models for Biology. In: Rocchia, W., Spagnuolo, M. (eds) Computational Electrostatics for Biological Applications. Springer, Cham. https://doi.org/10.1007/978-3-319-12211-3_1

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