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Molecular Simulations of Antimicrobial Peptides

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Antimicrobial Peptides

Part of the book series: Methods in Molecular Biology ((MIMB,volume 618))

Abstract

Recent advances in molecular dynamics (MD) simulation methods and in available computational resources have allowed for more reliable simulations of biological phenomena. From all-atom MD simulations, we are now able to visualize in detail the interactions between antimicrobial peptides (AMPs) and a variety of membrane mimics. This helps us to understand the molecular mechanisms of antimicrobial activity and toxicity. This chapter describes how to set up and conduct molecular dynamics simulations of AMPs and membrane mimics. Details are given for the construction of systems of interest for studying AMPs, which can include simulations of peptides in water, micelles, or lipid bilayers. Explanations of the parameters needed for running a simulation are provided as well.

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Author information

Authors and Affiliations

  1. Department of Chemical Engineering and Materials Science, University of Minnesota, Minneapolis, MN, USA

    Allison Langham & Yiannis N. Kaznessis

Authors
  1. Allison Langham
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  2. Yiannis N. Kaznessis
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Editor information

Editors and Affiliations

  1. SpiderBiotech S.r.l., Via Ribes 5, Colleretto Giacosa, 10010, Torino, Italy

    Andrea Giuliani

  2. Dipto. Scienze e Tecnologie Biomediche, Università di Cagliari, Monserrato, 09042, Italy

    Andrea C. Rinaldi

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Langham, A., Kaznessis, Y.N. (2010). Molecular Simulations of Antimicrobial Peptides. In: Giuliani, A., Rinaldi, A. (eds) Antimicrobial Peptides. Methods in Molecular Biology, vol 618. Humana Press, Totowa, NJ. https://doi.org/10.1007/978-1-60761-594-1_17

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  • DOI: https://doi.org/10.1007/978-1-60761-594-1_17

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  • Publisher Name: Humana Press, Totowa, NJ

  • Print ISBN: 978-1-60761-593-4

  • Online ISBN: 978-1-60761-594-1

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