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Science 8 August 2008:
Vol. 321. no. 5890, pp. 798 - 800
DOI: 10.1126/science.1157834
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Perspective

Large-Scale Molecular Dynamics Simulations of Self-Assembling Systems

Michael L. Klein1* and Wataru Shinoda2*

Relentless increases in the size and performance of multiprocessor computers, coupled with new algorithms and methods, have led to novel applications of simulations across chemistry. This Perspective focuses on the use of classical molecular dynamics and so-called coarse-grain models to explore phenomena involving self-assembly in complex fluids and biological systems.

1 Center for Molecular Modeling, Department of Chemistry, University of Pennsylvania, Philadelphia, PA 19104, USA.
2 Research Institute of Computational Sciences, National Institute of Advanced Industrial Science and Technology, 1-1-1 Umezono, Tsukuba 305-8568, Japan.

* To whom correspondence should be addressed. E-mail: klein{at}lrsm.upenn.edu (M.L.K.); w.shinoda{at}aist.go.jp (W.S.)

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