Large-scale molecular dynamics simulations of self-assembling systems.
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.
Klein
Michael L
ML
Center for Molecular Modeling, Department of Chemistry, University of Pennsylvania, Philadelphia, PA 19104, USA. klein@lrsm.upenn.edu
Shinoda
Wataru
W
D003198:Computer Simulation; D046911:Macromolecular Substances / Q000737:chemistry*; D008563:Membrane Lipids / Q000737:chemistry; D008565:Membrane Proteins / Q000737:chemistry*; D008567:Membranes, Artificial; D008958:Models, Molecular; D009419:Nerve Tissue Proteins / Q000737:chemistry; D011487:Protein Conformation; D017434:Protein Structure, Tertiary; D013501:Surface-Active Agents / Q000737:chemistry*
D046911:Macromolecular Substances; D008563:Membrane Lipids; D008565:Membrane Proteins; D008567:Membranes, Artificial; D009419:Nerve Tissue Proteins; D013501:Surface-Active Agents; C075637:amphiphysin