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Area per molecule in a DPPC-Cholesterol bilayers depends non-linearly on the cholesterol concentration. Using flexible strings model of lipid membranes we calculate area per molecule in DPPC-Cholesterol mixtures in the biologically relevant concentrations range. Few parameters of the model are optimized for a perfect agreement with the area per lipid data available from molecular dynamics simulations. Lateral pressure at the hydrophilic interface, {gamma}, is taken to be proportional to the cholesterol concentration. Non-linearity arises as a consequence of the non-linear dependence of thermodynamical equilibrium area of molecules on {gamma}. DPPC lipid is modeled as flexible string of finite thickness and a given bending rigidity, while cholesterol molecule is modeled as rigid rod with finite thickness and infinite rigidity. Using parameters fitted to reproduce area per molecule dependence on cholesterol concentration, we had further calculated our model predictions for the NMR order parameter of DPPC lipid chains and coefficient of thermal area expansion. The microscopic nature of the model allows to consider a broad range of thermodynamic phenomena.
We employ 100 ns molecular dynamics simulations to study the influence of cholesterol on structural and dynamic properties of dipalmitoylphosphatidylcholine (DPPC) bilayers in the fluid phase. The effects of the cholesterol content on the bilayer str
Free volume pockets or voids are important to many biological processes in cell membranes. Free volume fluctuations are a prerequisite for diffusion of lipids and other macromolecules in lipid bilayers. Permeation of small solutes across a membrane,
We formulate a simple effective model to describe molecular interactions in a lipid monolayer. The model represents lipid molecules in terms of two-dimensional anisotropic particles on the plane of the monolayer. These particles interact through forc
We report on atomistic simulations of DPPC lipid monolayers using the CHARMM36 lipid force field and four-point OPC water model. The entire two-phase region where domains of the `liquid-condensed (LC) phase coexist with domains of the `liquid-expande
Unravelling the physical mechanisms behind the organisation of lipid domains is a central goal in cell biology and membrane biophysics. Previous studies on cells and model lipid bilayers featuring phase-separated domains found an intricate interplay