Large-Scale Molecular Dynamics Simulations of Self-Assembling Systems

Author:

Klein Michael L.12,Shinoda Wataru12

Affiliation:

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.

Abstract

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.

Publisher

American Association for the Advancement of Science (AAAS)

Subject

Multidisciplinary

Reference30 articles.

1. For example see www.ks.uiuc.edu/Research/namd http://lammps.sandia.gov and www.gromacs.org.

2. For example see www.charmm.org and http://amber.scripps.edu.

3. For example see www.ks.uiuc.edu/Research/vmd.

4. Switch interactions control energy frustration and multiple flagellar filament structures

5. Molecular Dynamics Simulations of the Complete Satellite Tobacco Mosaic Virus

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