Membrane mediated aggregation of curvature inducing nematogens and membrane tubulation

The shapes of cell membranes are largely regulated by membrane associated, curvature active, proteins. We use a numerical model of the membrane with elongated membrane inclusions, recently developed by us, which posses spontaneous directional curvatures that could be different along and perpendicular to its long axis. We show that, due to membrane mediated interactions these curvature inducing membrane nematogens can oligomerize spontaneously, even at low concentrations, and change the local shape of the membrane. We demonstrate that for a large group of such inclusions, where the two spontaneous curvatures have equal sign, the tubular conformation and sometime the sheet conformation of the membrane are the common equilibrium shapes. We elucidate the factors necessary for the formation of these {\it protein lattices}. Furthermore, the elastic properties of the tubes, like their compressional stiffness and persistence length are calculated. Finally, we discuss the possible role of nematic disclination in capping and branching of the tubular membranes.Comment: 15pages, 8 figure

Creasing of flexible membranes at vanishing tension

The properties of freestanding tensionless interfaces and membranes at low bending rigidity κ are dominated by strong fluctuations and self-avoidance and are thus outside the range of standard perturbative analysis. We analyze this regime by a simple discretized, self-avoiding membrane model on a frame subject to periodic boundary conditions by use of Monte Carlo simulation and dynamically triangulated surface techniques. We find that at low bending rigidities, the membrane properties fall into three regimes: Below the collapse transition κBP it is subject to branched polymer instability where the framed surface is not defined, in a range below a threshold rigidity κc the conformational correlation function are characterized by power-law behavior with a continuously varying exponent α, 2<α≤4 and above κc, α=4 characteristic for linearized bending excitations. Response functions specific heat and area compressibility display pronounced peaks close to κc. The results may be important for the description of soft interface systems, such as microemulsions and membranes with in-plane cooperative phenomena

Computational Approaches to Explore Bacterial Toxin Entry into the Host Cell

Many bacteria secrete toxic protein complexes that modify and disrupt essential processes in the infected cell that can lead to cell death. To conduct their action, these toxins often need to cross the cell membrane and reach a specific substrate inside the cell. The investigation of these protein complexes is essential not only for understanding their biological functions but also for the rational design of targeted drug delivery vehicles that must navigate across the cell membrane to deliver their therapeutic payload. Despite the immense advances in experimental techniques, the investigations of the toxin entry mechanism have remained challenging. Computer simulations are robust complementary tools that allow for the exploration of biological processes in exceptional detail. In this review, we first highlight the strength of computational methods, with a special focus on all-atom molecular dynamics, coarse-grained, and mesoscopic models, for exploring different stages of the toxin protein entry mechanism. We then summarize recent developments that are significantly advancing our understanding, notably of the glycolipid–lectin (GL-Lect) endocytosis of bacterial Shiga and cholera toxins. The methods discussed here are also applicable to the design of membrane-penetrating nanoparticles and the study of the phenomenon of protein phase separation at the surface of the membrane. Finally, we discuss other likely routes for future development

Softening of POPC membranes by magainin

International audienc

Monte Carlo simulations of fluid vesicles with in plane orientational ordering

We present a method for simulating fluid vesicles with in-plane orientational ordering. The method involves computation of local curvature tensor and parallel transport of the orientational field on a randomly triangulated surface. It is shown that the model reproduces the known equilibrium conformation of fluid membranes and work well for a large range of bending rigidities. Introduction of nematic ordering leads to stiffening of the membrane. Nematic ordering can also result in anisotropic rigidity on the surface leading to formation of membrane tubes.Comment: 11 Pages, 12 Figures, To appear in Phys. Rev.

Role of disclinations in determining the morphology of deformable fluid interfaces

We study the equilibrium shapes of vesicles, with an in-plane nematic order, using a Monte-Carlo scheme and show that highly curved shapes, like tubes and discs, with a striking similarity to the structures engendered by certain curvature sensing peripheral membrane proteins, can be spontaneously generated by anisotropic directional curvature with nematic disclinations playing and important role. We show that the coupling between nematic order and local curvature could lead to like defects moving towards each other and unlike defects moving away, in turn leading to tube formation. Thermally induced defect pair production lead to branched tubular structures. It is also shown that helical arrangement of the membrane tubes, with nematic field spiraling around it, is a dominant soft mode of the system.Comment: 6 Figures; Soft Matter, Advance Article 201