Adv Polym Sci (2013) 262: 93–108
DOI: 10.1007/12_2013_262
© Springer-Verlag Berlin Heidelberg 2013
Published online: 16 November 2013
Computer Simulation of Self-Assembling
Macromolecules
Giacomo Fiorin, Michael L. Klein, Russell DeVane, and Wataru Shinoda
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.
Keywords Amphiphilic polymers Á Molecular dynamics Á Multilamellar micelles Á
Self-assembly
G. Fiorin and M.L. Klein (*)
Department of Chemistry and Institute for Computational Molecular Science,
Temple University, Philadelphia, PA 19122, USA
e-mail: mlklein@temple.edu
R. DeVane
Modeling and Simulation, Corporate Research and Development, The Procter and
Gamble Company, West Chester, OH 45069, USA
W. Shinoda
Health Research Institute, National Institute of Advanced Industrial Science and Technology
(AIST), Ikeda, Osaka 563-8577, Japan
DOI: 10.1007/12_2013_262
© Springer-Verlag Berlin Heidelberg 2013
Published online: 16 November 2013
Computer Simulation of Self-Assembling
Macromolecules
Giacomo Fiorin, Michael L. Klein, Russell DeVane, and Wataru Shinoda
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.
Keywords Amphiphilic polymers Á Molecular dynamics Á Multilamellar micelles Á
Self-assembly
G. Fiorin and M.L. Klein (*)
Department of Chemistry and Institute for Computational Molecular Science,
Temple University, Philadelphia, PA 19122, USA
e-mail: mlklein@temple.edu
R. DeVane
Modeling and Simulation, Corporate Research and Development, The Procter and
Gamble Company, West Chester, OH 45069, USA
W. Shinoda
Health Research Institute, National Institute of Advanced Industrial Science and Technology
(AIST), Ikeda, Osaka 563-8577, Japan