Special Perspectives

Large-Scale Molecular Dynamics Simulations of Self-Assembling Systems

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Science  08 Aug 2008:
Vol. 321, Issue 5890, pp. 798-800
DOI: 10.1126/science.1157834

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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.

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