Coarse-Grained Model for Phospholipid/Cholesterol Bilayer

Abstract

We construct a coarse-grained (CG) model for dipalmitoylphosphatidylcholine (DPPC)/cholesterol bilayers and apply it to large-scale simulation studies of lipid membranes. Our CG model is a two-dimensional representation of the membrane, where the individual lipid and sterol molecules are described by point-like particles. The effective intermolecular interactions used in the model are systematically derived from detailed atomic-scale molecular dynamics simulations using the Inverse Monte Carlo technique, which guarantees that the radial distribution properties of the CG model are consistent with those given by the corresponding atomistic system. We find that the coarse-grained model for the DPPC/cholesterol bilayer is substantially more efficient than atomistic models, providing a speed-up of approximately eight orders of magnitude. The results are in favor of formation of cholesterol-rich and cholesterol-poor domains at intermediate cholesterol concentrations, in agreement with the experimental phase diagram of the system. We also explore the limits of the novel coarse-grained model, and discuss the general validity and applicability of the present approach.

References in corpus (2)

• Molecular Dynamics Simulations of Lipid Bilayers: Major Artifacts due to Truncating Electrostatic Interactions
• Lessons of Slicing Membranes: Interplay of Packing, Free Area, and Lateral Diffusion in Phospholipid/Cholesterol Bilayers

Cited by in corpus (13)

• Mesoscale computational studies of membrane bilayer remodeling by curvature-inducing proteins
• Coarse-grained Interaction Potentials for Anisotropic Molecules
• Stochastic Dynamics of Bionanosystems: Multiscale Analysis and Specialized Ensembles
• Dielectrophoresis of nanocolloids: a molecular dynamics study
• Dynamics of Vesicle Formation from Lipid Droplet: Mechanism and Controllability
• Using force covariance to derive effective stochastic interactions in dissipative particle dynamics
• Effective thermostat induced by coarse-graining of SPC water
• POLYANA - A tool for the calculation of molecular radial distribution functions based on Molecular Dynamics trajectories
• A method for estimating the interactions in dissipative particle dynamics from particle trajectories
• Bottom-up derivation of an effective thermostat for united atoms simulations of water
• Extended MARTINI Water Model for Heat Transfer Studies
• Large-scale effects on meso-scale modeling for scalar transport
• Critical Diameter for Continuous Evaporation is between 3 nm and 4 nm for Hydrophilic Nanopores