Large-Scale Molecular Dynamics Simulations of Self-Assembling Systems

Michael L. Klein and Wataru Shinoda

Science, 321, 798-800 (2008).

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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