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Handbook of Computational Chemistry pp 2041–2063Cite as

Application of Quantum Mechanics and Molecular Mechanics in Chemoinformatics

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Abstract

Quantum chemical and molecular mechanics-generated structure and reactivity parameters comprise a part of chemoinformatics, where such parameters are stored and properly indexed for search-information of a related molecule or a set of molecular systems. The present review makes a general survey of the various computable quantum chemical parameters for molecules. These could be used for quantitative structure activity relation (QSAR) modeling. The applicability of various quantum chemical techniques for such property (QSAR parameters) is also discussed and density functional theory (DFT)-related techniques have been advocated to be quite useful for such purposes. Molecular mechanics methods, although mostly useful for less time consuming structure calculations and important in higher level molecular dynamics and Monte-Carlo simulations, are sometimes useful to generate structure-related descriptors for QSAR analysis. A brief discussion in this connection with molecular mechanics-related QSAR modeling is included to show the use of such descriptors.

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Acknowledgments

The authors acknowledge the support of NSF CREST (No.: HRD-0833178) grant. One of the authors (S.R.) acknowledges the financial support by a statutory activity subsidy from Polish Ministry of Science and Technology of Higher Education for the Faculty of Chemistry of Wroclaw University of Science and Technology and NCN grant no UMO-2013/09/B/ST4/00097.

Author information

Authors and Affiliations

  1. Department of Chemistry, Jackson State University, Jackson, MS, 39217, USA

    Natalia Sizochenko & Devashis Majumdar

  2. Advanced Materials Engineering and Modelling Group, Faculty of Chemistry, Wroclaw University of Technology, Wybrzeze Wyspianskiego 27, 50-370, Wroclaw, Poland

    Szczepan Roszak

  3. Department of Chemistry and Biochemistry, Interdisciplinary Center for Nanotoxicity, Jackson State University, Jackson, MS, USA

    Jerzy Leszczynski

Authors
  1. Natalia Sizochenko
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  2. Devashis Majumdar
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  3. Szczepan Roszak
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  4. Jerzy Leszczynski
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Corresponding authors

Correspondence to Devashis Majumdar or Jerzy Leszczynski .

Editor information

Editors and Affiliations

  1. Department of Chemistry and Biochemistry, Interdisciplinary Center for Nanotoxicity, Jackson State University, Jackson, Mississippi, USA

    Jerzy Leszczynski

  2. Faculty of Chemistry, Nicolaus Copernicus University, Toruń, Poland

    Anna Kaczmarek-Kedziera

  3. Laboratory of Environmental Chemometrics, Faculty of Chemistry, University of Gdańsk, Gdańsk, Poland

    Tomasz Puzyn

  4. Institute of Biology, Medicinal Chemistry and Biotechnology, National Hellenic Research Foundation, Athens, Greece

    Manthos G. Papadopoulos

  5. Institute of Biology, Medicinal Chemistry and Biotechnology, National Hellenic Research Foundation, Athens, Greece

    Heribert Reis

  6. US Army Engineer Research and Development Center, Vicksburg, Mississippi, USA

    Manoj K. Shukla

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Sizochenko, N., Majumdar, D., Roszak, S., Leszczynski, J. (2017). Application of Quantum Mechanics and Molecular Mechanics in Chemoinformatics. In: Leszczynski, J., Kaczmarek-Kedziera, A., Puzyn, T., G. Papadopoulos, M., Reis, H., K. Shukla, M. (eds) Handbook of Computational Chemistry. Springer, Cham. https://doi.org/10.1007/978-3-319-27282-5_52

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