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Force Fields for Classical Molecular Dynamics

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Biomolecular Simulations

Part of the book series: Methods in Molecular Biology ((MIMB,volume 924))

Abstract

In this chapter we review the basic features and the principles underlying molecular mechanics force fields commonly used in molecular modeling of biological macromolecules. We start by summarizing the historical background and then describe classical pairwise additive potential energy functions. We introduce the problem of the calculation of nonbonded interactions, of particular importance for charged macromolecules. Different parameterization philosophies are then presented, followed by a section on force field validation. We conclude with a brief overview on future perspectives for the development of classical force fields.

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Acknowledgments

D.P.T. is an Alberta Innovates Health Solutions Scientist and the Alberta Innovates Technology Futures Strategic Chair in (Bio)Molecular Simulation. Work in his group supported by grants from the Natural Sciences and Engineering Research Council of Canada and the Canadian Institutes of Health Research.

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Authors and Affiliations

  1. INSERM, UMR-S665, Paris, France

    Luca Monticelli

  2. FranceUniv Paris Diderot, Sorbonne Paris Cité, UMR-S 665, Paris, France

    Luca Monticelli

  3. FranceInstitut National de la Transfusion Sanguine (INTS), Paris, France

    Luca Monticelli

  4. Department of Biological Sciences, University of Calgary, Calgary, AB, Canada

    D. Peter Tieleman

Authors
  1. Luca Monticelli
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  2. D. Peter Tieleman
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Corresponding author

Correspondence to D. Peter Tieleman .

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Editors and Affiliations

  1. DSIMB, UMR-S 665, INSERM, rue Alexandre Cabanel 6, Paris, 75015, France

    Luca Monticelli

  2. , Department of Applied Physics, Aalto University, Otakaari, AALTO, FI-00076, Finland

    Emppu Salonen

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Monticelli, L., Tieleman, D.P. (2013). Force Fields for Classical Molecular Dynamics. In: Monticelli, L., Salonen, E. (eds) Biomolecular Simulations. Methods in Molecular Biology, vol 924. Humana Press, Totowa, NJ. https://doi.org/10.1007/978-1-62703-017-5_8

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  • DOI: https://doi.org/10.1007/978-1-62703-017-5_8

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  • Publisher Name: Humana Press, Totowa, NJ

  • Print ISBN: 978-1-62703-016-8

  • Online ISBN: 978-1-62703-017-5

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