Mesoscopic Lateral Diffusion in Lipid Bilayers

• Published in: Biophysical journal Vol. 87; no. 5; pp. 3299 - 3311
• Main Authors: Ayton, Gary S., Voth, Gregory A.
• Format: Journal Article
• Language: English
• Published: United States Elsevier Inc 01.11.2004; Biophysical Society
• Subjects: Cholesterol - chemistry; Computer Simulation; Diffusion; Dimyristoylphosphatidylcholine - chemistry; Lipid Bilayers - chemistry; Lipids; Membrane Fluidity; Membranes; Membranes, Artificial; Models, Chemical; Models, Molecular; Molecular biology; Molecular Probes - chemistry; Motion; Nanotubes - chemistry
• ISSN: 0006-3495; 1542-0086
• DOI: 10.1529/biophysj.104.047811

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.