A Computational Model of Protein Induced Membrane Morphology with Geodesic Curvature Driven Protein-Membrane Interface

Continuum or hybrid modeling of bilayer membrane morphological dynamics induced by embedded proteins necessitates the identification of protein-membrane interfaces and coupling of deformations of two surfaces. In this article we developed (i) a minimal total geodesic curvature model to describe these interfaces, and (ii) a numerical one-one mapping between two surface through a conformal mapping of each surface to the common middle annulus. Our work provides the first computational tractable approach for determining the interfaces between bilayer and embedded proteins. The one-one mapping allows a convenient coupling of the morphology of two surfaces. We integrated these two new developments into the energetic model of protein-membrane interactions, and developed the full set of numerical methods for the coupled system. Numerical examples are presented to demonstrate (1) the efficiency and robustness of our methods in locating the curves with minimal total geodesic curvature on highly complicated protein surfaces, (2) the usefulness of these interfaces as interior boundaries for membrane deformation, and (3) the rich morphology of bilayer surfaces for different protein-membrane interfaces

Hydrodynamic Coupling of Particle Inclusions Embedded in Curved Lipid Bilayer Membranes

We develop theory and computational methods to investigate particle inclusions embedded within curved lipid bilayer membranes. We consider the case of spherical lipid vesicles where inclusion particles are coupled through (i) intramembrane hydrodynamics, (ii) traction stresses with the external and trapped solvent fluid, and (iii) intermonolayer slip between the two leaflets of the bilayer. We investigate relative to flat membranes how the membrane curvature and topology augment hydrodynamic responses. We show how both the translational and rotational mobility of protein inclusions are effected by the membrane curvature, ratio of intramembrane viscosity to solvent viscosity, and inter-monolayer slip. For general investigations of many-particle dynamics, we also discuss how our approaches can be used to treat the collective diffusion and hydrodynamic coupling within spherical bilayers.Comment: 32 pages, double-column format, 15 figure

The irreversible thermodynamics of curved lipid membranes

The theory of irreversible thermodynamics for arbitrarily curved lipid membranes is presented here. The coupling between elastic bending and irreversible processes such as intra-membrane lipid flow, intra-membrane phase transitions, and protein binding and diffusion is studied. The forms of the entropy production for the irreversible processes are obtained, and the corresponding thermodynamic forces and fluxes are identified. Employing the linear irreversible thermodynamic framework, the governing equations of motion along with appropriate boundary conditions are provided.Comment: 62 pages, 4 figure

Arbitrary Lagrangian–Eulerian finite element method for curved and deforming surfaces: I. General theory and application to fluid interfaces

An arbitrary Lagrangian–Eulerian (ALE) finite element method for arbitrarily curved and deforming two-dimensional materials and interfaces is presented here. An ALE theory is developed by endowing the surface with a mesh whose in-plane velocity need not depend on the in-plane material velocity, and can be specified arbitrarily. A finite element implementation of the theory is formulated and applied to curved and deforming surfaces with in-plane incompressible flows. Numerical inf–sup instabilities associated with in-plane incompressibility are removed by locally projecting the surface tension onto a discontinuous space of piecewise linear functions. The general isoparametric finite element method, based on an arbitrary surface parametrization with curvilinear coordinates, is tested and validated against several numerical benchmarks. A new physical insight is obtained by applying the ALE developments to cylindrical fluid films, which are computationally and analytically found to be stable to non-axisymmetric perturbations, and unstable with respect to long-wavelength axisymmetric perturbations when their length exceeds their circumference. A Lagrangian scheme is attained as a special case of the ALE formulation. Though unable to model fluid films with sustained shear flows, the Lagrangian scheme is validated by reproducing the cylindrical instability. However, relative to the ALE results, the Lagrangian simulations are found to have spatially unresolved regions with few nodes, and thus larger errors