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Computational Molecular Modeling Techniques of Biomacromolecular Systems

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Plant Structural Biology: Hormonal Regulations

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Abstract

Computational simulations are used to study the structural and dynamics properties of biomoleculer systems at atomistic resolution. Morover, the simuations also allow to access the energetics of studied systems that can be applied in free energy calculations. Free energy determines the thermodynamic stability and solubility of biomoleclacues in given solution, their affinities towards another biomolecules and their populations in available conformational states. Traditional molecular dynamics simulations of biomacromolecules in explicit water solvent technique are currently restricted to the microseconds time scale but this limitation can be overcome by variety of enhanced sampling computational simulations.

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Acknowledgments

The financial contribution made by the Ministry of Education, Youths and Sports of the Czech Republic within special support paid from the National Programme for Sustainability II funds, project CEITEC 2020 (LQ1601), is gratefully acknowledged.

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Authors and Affiliations

  1. CEITEC MU, Masaryk University, Brno, Czech Republic

    Jozef Hritz & Arnost Mladek

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  1. Jozef Hritz
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  2. Arnost Mladek
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Correspondence to Jozef Hritz .

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Editors and Affiliations

  1. CEITEC - Central European Institute of Technology, Masaryk University, Brno, Czech Republic

    Jan Hejátko

  2. Structural Biology Laboratory, Nara Institute of Science and Technology, Ikoma, Nara, Japan

    Toshio Hakoshima

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Hritz, J., Mladek, A. (2018). Computational Molecular Modeling Techniques of Biomacromolecular Systems. In: Hejátko, J., Hakoshima, T. (eds) Plant Structural Biology: Hormonal Regulations. Springer, Cham. https://doi.org/10.1007/978-3-319-91352-0_15

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