Molecular Dynamics Simulation

Snapshot of a self-assembled elongated micelle of non-ionic surfactant molecules (penta- (ethyleneglycol)--dodecylether,C₁₂E₅) in water from a coarse grain molecular dynamics simulation. These sorts of molecules are used in everything from detergents and shampoo to drug-delivery systems. Structures like micelles and vesicles form and can trap or protect other materials. Researchers at Temple University's Institute for Computational Molecular Science model these structures on the National Center for Supercomputing Applications' (NCSA) Abe and Lincoln supercomputers. This image was created using visual molecular dynamics from the University of Illinois' Theoretical and Computational Biophysics Group, and it was rendered with the embedded Tachyon renderer. Researchers are also exploring another class of surfactants as a way of controlling the delivery of drugs in the body and improving their impact.