Abstract
Channels are important parts of biomacromolecular structures, because they facilitate the access of ligands to biomacromolecular voids, e.g., active sites, or through a biomacromolecular structure, e.g., transmembrane pores. Therefore information about their characteristics is very useful for drug design. In this chapter, we list tools for the detection and characterization of channels. Afterwards, we introduce in detail one of these tools MOLE and its functionality focused on channel characterization. For example, we show its ability to estimate basic physicochemical properties, which assists with channel interpretation. These properties are described and their use for the interpretation of function of a given channel is explained. Moreover, best practices and common errors in channel analysis are discussed. Finally, appropriate exercises are provided for the reader to practically verify acquired knowledge.
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Koča, J. et al. (2016). Channel Characteristics. 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_8
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DOI: https://doi.org/10.1007/978-3-319-47388-8_8
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