Science , Vol 321, Issue 5890, 798-800, 8 August 2008
Research Articles
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.