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Issue 11, 2011
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Poisson–Boltzmann continuum-solvation models: applications to pH-dependent properties of biomolecules

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Abstract

All molecules can be viewed as either discrete or continuous assemblies of electric charges, and electrostatics plays a major role in intermolecular and intramolecular interactions. Moreover, charge distribution within molecules may fluctuate due to the presence of ionizable groups capable of exchanging protons with the environment, leading to pH-dependence of phenomena involving such molecules. Electrostatic aspects of complex shapes and environments of biological molecules, in vitro and in vivo, are relatively well amenable to treatment by Poisson–Boltzmann models, which are attractive in that they possess a clear physical meaning, and can be readily solved by several mathematically sound methods. Here we describe applications of these models to obtain valuable insights into some biologically important pH-dependent properties of biomolecules, such as stability, binding of ligands (including potential drugs), enzymatic activity, conformational transitions, membrane transport and viral entry.

Graphical abstract: Poisson–Boltzmann continuum-solvation models: applications to pH-dependent properties of biomolecules

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Publication details

The article was received on 06 May 2011, accepted on 16 Jul 2011 and first published on 19 Aug 2011


Article type: Review Article
DOI: 10.1039/C1MB05170A
Citation: Mol. BioSyst., 2011,7, 2923-2949
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    Poisson–Boltzmann continuum-solvation models: applications to pH-dependent properties of biomolecules

    J. M. Antosiewicz and D. Shugar, Mol. BioSyst., 2011, 7, 2923
    DOI: 10.1039/C1MB05170A

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