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Hybrid QM/MM Methods: Treating Electronic Phenomena in Very Large Molecular Systems

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Application of Computational Techniques in Pharmacy and Medicine

Part of the book series: Challenges and Advances in Computational Chemistry and Physics ((COCH,volume 17))

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Abstract

Hybrid methods, combining the accuracy of Quantum Mechanics and the potency of Molecular Mechanics, the so-called QM/MM methods, arise from the desire of theoretician chemists to study electronic phenomena in large molecular systems. In this contribution, a focus, on the Physics and Chemistry on which theses methods are based on, is given. The advantages, flaws, and limitations of each type of methods are exposed. A special emphasis is put on the Local Self-Consistent Field method, developed in our group. The latest developments are detailed and illustrated by chosen examples.

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Authors and Affiliations

  1. Université de Lorraine, Théorie-Modélisation-Simulation, SRSMC UMR 7565, Vandœuvre-lès-Nancy, Nancy, 54506, France

    Antonio Monari & Xavier Assfeld

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  1. Antonio Monari
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  2. Xavier Assfeld
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Correspondence to Antonio Monari .

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Editors and Affiliations

  1. Department of Molecular Biophysics, Laboratory of Computational Structural Biology, Kiev, Ukraine

    Leonid Gorb

  2. Department of Molecular Structure and Chemoinformatics, A.V. Bogatsky Physical-Chemical Institute, National Academy of Sciences of Ukraine, Odessa, Ukraine

    Victor Kuz'min

  3. Department of Chemical Biology and Medicinal Chemistry, University of North Carolina, Laboratory for Molecular Modeling, Chapel Hill, North Carolina, USA

    Eugene Muratov

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Monari, A., Assfeld, X. (2014). Hybrid QM/MM Methods: Treating Electronic Phenomena in Very Large Molecular Systems. In: Gorb, L., Kuz'min, V., Muratov, E. (eds) Application of Computational Techniques in Pharmacy and Medicine. Challenges and Advances in Computational Chemistry and Physics, vol 17. Springer, Dordrecht. https://doi.org/10.1007/978-94-017-9257-8_1

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