Bilayer edge and curvature effects on partitioning of lipids by tail length: atomistic simulations.

ABSTRACT: The partitioning of lipids among different microenvironments in a bilayer is of considerable relevance to characterization of composition variations in biomembranes. Atomistic simulation has been ill-suited to model equilibrated lipid mixtures because the time required for diffusive exchange of lipids among microenvironments exceeds typical submicrosecond molecular dynamics trajectories. A method to facilitate local composition fluctuations, using Monte Carlo mutations to change lipid structures within the semigrand-canonical ensemble (at a fixed difference in component chemical potentials, Deltamu), was recently implemented to address this challenge. This technique was applied here to mixtures of dimyristoylphosphatidylcholine and a shorter-tail lipid, either symmetric (didecanoylphosphat

SUBMITTER: Wang H 

PROVIDER: S-EPMC2527244 | biostudies-literature | 2008 Sep

REPOSITORIES: biostudies-literature