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Formalisms for the Explicit Inclusion of Electronic Polarizability in Molecular Modeling and Dynamics Studies

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Book cover Multi-scale Quantum Models for Biocatalysis

Part of the book series: Challenges and Advances in Computational Chemistry and Physics ((COCH,volume 7))

Abstract

Current methodologies for modelling electronic polarization effects in empirical force fields are presented. Emphasis is placed on the mathematical details of the methods used to introduce polarizability, namely induced dipoles, Drude oscillators or fluctuating charge. Overviews are presented on approaches used to damp short range electrostatic interactions and on Extended Langrangian methods used to perform Molecular Dynamics simulations. The final section introduces the polarizable methods under development in the context of the program CHARMM

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Authors and Affiliations

  1. Department of Pharmaceutical Sciences, School of Pharmacy, University of Maryland, 20 Penn Street, Baltimore, MD 21230, USA

    Pedro E.M. Lopes & Alexander D. Mackerell Jr

  2. Department of Biochemistry and Molecular Biology, Center for Integrative Science, University of Chicago, Chicago, Illinois, 60637

    Edward Harder & Benoît Roux

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  1. Dept. Chemistry, University of Minnesota, Minneapolis, MN, USA

    Darrin M. York  & Tai-Sung Lee  & 

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Lopes, P.E., Harder, E., Roux, B., Mackerell, A.D. (2009). Formalisms for the Explicit Inclusion of Electronic Polarizability in Molecular Modeling and Dynamics Studies. In: York, D.M., Lee, TS. (eds) Multi-scale Quantum Models for Biocatalysis. Challenges and Advances in Computational Chemistry and Physics, vol 7. Springer, Dordrecht. https://doi.org/10.1007/978-1-4020-9956-4_9

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