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Computer Simulation of Self-Assembling Macromolecules

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Book cover Hierarchical Macromolecular Structures: 60 Years after the Staudinger Nobel Prize II

Part of the book series: Advances in Polymer Science ((POLYMER,volume 262))

Abstract

Amphiphilic polymers have the ability to self-assemble into supramolecular structures of great complexity and utility. Nowadays, molecular dynamics simulations can be employed to investigate the self-assembly of modestly sized natural and synthetic macromolecules into structures, such as micelles, worms (cylindrical micelles), or vesicles composed of membrane bilayers organized as single or multilamellar structures. This article presents a perspective on the use of large-scale computer simulation studies that have been used to understand the formation of such structures and their interaction with nanoscale solutes. Advances in this domain of research have been possible due to relentless progress in computer power plus the development of so-called coarse-grained intermolecular interaction models that encode the basic architecture of the amphiphilic macromolecules of interest.

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Author information

Authors and Affiliations

  1. Department of Chemistry and Institute for Computational Molecular Science, Temple University, Philadelphia, PA, 19122, USA

    Giacomo Fiorin & Michael L. Klein

  2. Modeling and Simulation, Corporate Research and Development, The Procter and Gamble Company, West Chester, OH, 45069, USA

    Russell DeVane

  3. Health Research Institute, National Institute of Advanced Industrial Science and Technology (AIST), Ikeda, Osaka, 563-8577, Japan

    Wataru Shinoda

Authors
  1. Giacomo Fiorin
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  2. Michael L. Klein
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  3. Russell DeVane
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  4. Wataru Shinoda
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Corresponding author

Correspondence to Michael L. Klein .

Editor information

Editors and Affiliations

  1. Department of Chemistry, University of Pennsylvania, Philadelphia, Pennsylvania, USA

    Virgil Percec

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Fiorin, G., Klein, M.L., DeVane, R., Shinoda, W. (2013). Computer Simulation of Self-Assembling Macromolecules. In: Percec, V. (eds) Hierarchical Macromolecular Structures: 60 Years after the Staudinger Nobel Prize II. Advances in Polymer Science, vol 262. Springer, Cham. https://doi.org/10.1007/12_2013_262

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