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Spontaneous curvature of bilayer membranes from molecular simulations:
Asymmetric lipid densities and asymmetric adsorption
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Biomimetic and biological membranes consist of molecular bilayers with two leaflets which
are typically exposed to different aqueous environments and may differ in their
molecular density or composition. Because of these asymmetries, the membranes prefer to curve
in a certain manner as quantitatively described by their spontaneous curvature. Here,
we study such asymmetric membranes via coarse-grained molecular dynamics simulations. We
consider two mechanisms for the generation of spontaneous curvature: (i) different
densities within the two leaflets and (ii) leaflets exposed to different
concentrations of adsorbing particles. We focus on membranes that experience
no mechanical tension and describe two methods to compute the spontaneous curvature.
The first method is based on the detailed structure of the bilayer’s stress profile
which can hardly be measured experimentally. The other method starts from the
intuitive view that the bilayer represents a thin fluid film bounded by two
interfaces and reduces the complexity of the stress profile to a few membrane parameters that
can be measured experimentally. For the case of asymmetric adsorption, we introduce a
simulation protocol based on two bilayers separated by two aqueous compartments with
different adsorbate concentrations. The adsorption of small particles with
a size below 1 nm is shown to generate large spontaneous curvatures up to about 1/(24
nm). Our computational approach is quite general: it can be applied to any molecular
model of bilayer membranes and can be extended to other mechanisms for the
generation of spontaneous curvatures as provided, e.g., by asymmetric lipid composition or
depletion layers of solute molecules.
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