A Coarse Grained Model for a Lipid Membrane with Physiological Composition and Leaflet Asymmetry.

摘要: The resemblance of lipid membrane models to physiological membranes determines how well molecular dynamics (MD) simulations imitate the dynamic behavior cell and proteins. Physiological are composed multiple types phospholipids, leaflet compositions generally asymmetric. Here we describe an approach for self-assembly a Coarse-Grained (CG) model with composition asymmetry using MARTINI force field. An initial set-up two boxes different lipids according mammalian stacked 0.5 nm overlap, reliably resulted in bilayer resembling that membranes. Self-assembly presence fragment plasma protein syntaxin 1A led spontaneous specific positioning phosphatidylionositol(4,5)bisphosphate at positively charged stretch consistent experimental data. analogous choosing concentric shells filled results successful assembly spherical vesicle asymmetric composition. synaptic synaptobrevin 2 revealed correct position transmembrane domain. This is first CG MD method form as by will enable unbiased studies incorporation proteins more realistic models.