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Structural Bioinformatics Tools for Drug Design pp 73–80Cite as

Characterization via Charges

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Part of the book series: SpringerBriefs in Biochemistry and Molecular Biology ((BRIEFSBIOCHEM))

Abstract

Partial atomic charges provide information about the distribution of electron density within a molecule. Specifically, they reflect the amount of electron density attributed to individual atoms. Information about partial atomic charges is therefore very useful, because it provides us with a clue to the chemical behavior and reactivity of the molecule. For example, the strongly positively or negatively charged parts of the molecule tend to became reaction centers. In this chapter, we introduce several charge calculation approaches, methods for charge visualization and formats for storing charge information. Afterwards, we provide examples and exercises focused on the application of partial atomic charges. In the examples and exercises, we employ ACC (AtomicChargeCalculator), a web service for the fast and interactive calculation of atomic charges.

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Authors and Affiliations

  1. Faculty of Science, National Centre for Biomolecular Research, CEITEC - Central European Institute of Technology, Masaryk University, Brno, Brno-Bohunice, Czech Republic

    Jaroslav Koča, Radka Svobodová Vařeková, Lukáš Pravda, Stanislav Geidl & David Sehnal

  2. Department of Physical Chemistry, Faculty of Science, Regional Centre of Advanced Technologies and Materials, Palacký University Olomouc, Olomouc, Czech Republic

    Karel Berka & Michal Otyepka

Authors
  1. Jaroslav Koča
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  2. Radka Svobodová Vařeková
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  3. Lukáš Pravda
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  4. Karel Berka
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  5. Stanislav Geidl
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  6. David Sehnal
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  7. Michal Otyepka
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Correspondence to Jaroslav Koča .

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Koča, J. et al. (2016). Characterization via Charges. In: Structural Bioinformatics Tools for Drug Design. SpringerBriefs in Biochemistry and Molecular Biology. Springer, Cham. https://doi.org/10.1007/978-3-319-47388-8_7

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