Solvent-free coarse-grained lipid model for large-scale simulations

Abstract

A coarse-grained molecular model, which consists of a spherical particle and an orientation vector, is proposed to simulate lipid membrane on a large length scale. The solvent is implicitly represented by an effective attractive interaction between particles. A bilayer structure is formed by orientation-dependent (tilt and bending) potentials. In this model, the membrane properties (bending rigidity, line tension of membrane edge, area compression modulus, lateral diffusion coefficient, and flip-flop rate) can be varied over broad ranges. The stability of the bilayer membrane is investigated via droplet-vesicle transition. The rupture of the bilayer and worm-like micelle formation can be induced by an increase in the spontaneous curvature of the monolayer membrane.

13 pages, 19 figures

References in corpus (3)

• Diamondoid Molecules
• Biological and synthetic membranes: What can be learned from a coarse-grained description?
• Membrane-Protein Interactions in a Generic Coarse-Grained Model for Lipid Bilayers

Cited by in corpus (26)

• Membrane tubule formation by banana-shaped proteins with or without transient network structure
• Measurement of the bending rigidity and spontaneous curvature of fluid membranes in simulations
• Anisotropic surface tension of buckled fluid membrane
• Two- or three-step assembly of banana-shaped proteins coupled with shape transformation of lipid membranes
• Formation of polyhedral vesicles and polygonal membrane tubes induced by banana-shaped proteins
• Binding of thermalized and active membrane curvature-inducing proteins
• Acceleration and suppression of banana-shaped-protein-induced tubulation by addition of small membrane inclusions of isotropic spontaneous curvatures
• Structure formation in binary mixtures of surfactants: vesicle opening-up to bicelles and octopus-like micelles
• Shape transition from elliptical to cylindrical membrane tubes induced by chiral crescent-shaped protein rods
• Membrane shape deformation induced by curvature-inducing proteins consisting of chiral crescent binding and intrinsically disordered domains
• Shape deformation of lipid membranes by banana-shaped protein rods: Comparison with isotropic inclusions and membrane rupture
• Cup-to-vesicle transition of a fluid membrane with spontaneous curvature
• Binding of anisotropic curvature-inducing proteins onto membrane tubes
• Morphological changes of amphiphilic molecular assemblies induced by chemical reaction
• Line tension of branching junctions of bilayer membranes
• Structure formation in binary mixtures of lipids and detergents: Self-assembly and vesicle division
• Binding of curvature-inducing proteins onto tethered vesicles
• Minimal Coarse-Grained Modelling Towards Implicit-Solvent Simulation of Generic Bolaamphiphiles
• Detachment of fluid membrane from substrate and vesiculation
• Simple, self-assembling, single-site model amphiphile for water-free simulation of lyotropic phases
• Membrane domain formation induced by binding/unbinding of curvature-inducing molecules onto both membrane surfaces
• Formation of double glass in binary mixtures of anisotropic particles: Dynamic heterogeneities in rotations and displacements
• Coarse-Grained Simulation Model for Crystalline Polymer Solids by using Breakable Bonds
• Molecular dynamics simulation of orientational glass formation in anisotropic particle systems in three dimensions
• Spatiotemporal pattern formation of membranes induced by surface molecular binding/unbinding
• 2D Lattice Liquid Models