Mesoscopic Lateral Diffusion in Lipid Bilayers

TitleMesoscopic Lateral Diffusion in Lipid Bilayers
Publication TypeJournal Article
Year of Publication2004
AuthorsAyton, GS, Voth, GA
JournalBiophys J
KeywordsArtificial *Models, Chemical *Models, Cholesterol/chemistry Computer Simulation *Diffusion Dimyristoylphosphatidylcholine/chemistry Lipid Bilayers/*chemistry *Membrane Fluidity Membranes, Molecular Molecular Probes/*chemistry Motion Nanotubes/*chemistry

The lateral diffusion in bilayers is modeled with a multiscale mesoscopic simulation. The methodology consists of two simulations, where the first employs atomistic models to obtain exact results for the mesoscopic model. The second simulation takes the results obtained from the first to parameterize an effective force field that is employed in a new coarse-grained model. The multiscale aspect of this scheme occurs at the point where the microscopic time-averaged results of the first simulation are employed to parameterize the second simulation that operates in a higher spatial and temporal domain. The results of both simulation schemes give quantitative information on the details associated with lipid lateral diffusion.