Bridging microscopic and mesoscopic simulations of lipid bilayers.
A lipid bilayer is modeled using a mesoscopic model designed to bridge atomistic bilayer simulations with macro-scale continuum-level simulation. Key material properties obtained from detailed atomistic-level simulations are used to parameterize the meso-scale model. The fundamental length and time scale of the meso-scale simulation are at least an order of magnitude beyond that used at the atomistic level. Dissipative particle dynamics cast in a new membrane formulation provides the simulation methodology. A meso-scale representation of a dimyristoylphosphatidylcholine membrane is examined in the high and low surface tension regimes. At high surface tensions, the calculated modulus is found to be slightly less than the atomistically determined value. This result agrees with the theoretical prediction that high-strain thermal undulations still persist, which have the effect of reducing the value of the atomistically determined modulus. Zero surface tension simulations indicate the presence of strong thermal undulatory modes, whereas the undulation spectrum and the calculated bending modulus are in excellent agreement with theoretical predictions and experiment.
Ayton
Gary
G
Department of Chemistry and Henry Eyring Center for Theoretical Chemistry, University of Utah, 315 S. 1400 E, Salt Lake City, UT 84112-0850, USA.
Voth
Gregory A
GA
D000465:Algorithms; D002462:Cell Membrane / Q000737:chemistry; D003198:Computer Simulation; D004134:Dimyristoylphosphatidylcholine / Q000737:chemistry; D004548:Elasticity; D008051:Lipid Bilayers / Q000737:chemistry*; D008560:Membrane Fluidity; D008567:Membranes, Artificial; D008956:Models, Chemical; D008958:Models, Molecular; D008968:Molecular Conformation; D015394:Molecular Structure; D009038:Motion; D013314:Stress, Mechanical; D013500:Surface Tension
D008051:Lipid Bilayers; D008567:Membranes, Artificial; D004134:Dimyristoylphosphatidylcholine