Biomedical subjects

Gerhard Gompper

Publications and source records attributed to Gerhard Gompper.

10 recordsLinked to original sources

PubMed2006

Dynamics of vesicle self-assembly and dissolution.

The dynamics of membranes is studied on the basis of a particle-based meshless surface model, which was introduced earlier [Phys. Rev. E 73, 021903 (2006)]. The model describes fluid membranes with bending energy and-in the case of membranes with boundaries-line tension. The effects of hydrodynamic interactions are investigated by comparing Brownian dynamics with a particle-based mesoscale solvent simulation (multiparticle collision dynamics). Particles self-assemble into vesicles via disk-shaped membrane patches. The time evolution of assembly is found to consist of three steps: particle assembly into discoidal clusters, aggregation of clusters into larger membrane patches, and finally vesicle formation. The time dependence of the cluster distribution and the mean cluster size is evaluated and compared with the predictions of Smoluchowski rate equations. On the other hand, when the line tension is suddenly decreased (or the temperature is increased), vesicles dissolve via pore formation in the membrane. Hydrodynamic interactions are found to speed up the dynamics in both cases. Furthermore, hydrodynamics makes vesicle more spherical in the membrane-closure process.

Computer Simulation↗

PubMed2006

Mechanical deformation of spherical viruses with icosahedral symmetry.

Virus capsids and crystalline surfactant vesicles are two examples of self-assembled shells in the nano- to micrometer size range. Virus capsids are particularly interesting since they have to sustain large internal pressures while encapsulating and protecting the viral DNA. We therefore study the mechanical properties of crystalline shells of icosahedral symmetry on a substrate under a uniaxial applied force by computer simulations. We predict the elastic response for small deformations, and the buckling transitions at large deformations. Both are found to depend strongly on the number of elementary building blocks N (the capsomers in the case of viral shells), the Föppl-von Kármán number gamma (which characterizes the relative importance of shear and bending elasticity), and the confining geometry. In particular, we show that whereas large shells are well described by continuum elasticity-theory, small shells of the size of typical viral capsids behave differently already for small deformations. Our results are essential to extract quantitative information about the elastic properties of viruses and vesicles from deformation experiments.

Biophysics↗

PubMed2006

Meshless membrane model based on the moving least-squares method.

A meshless particle-based membrane model is proposed. The particles possess no internal degree of freedom and interact via a potential, which has three different contributions: a short-range repulsive pair potential, an attractive multibody potential, and a curvature potential based on the moving least-squares method. Brownian dynamics simulations are employed to demonstrate that the particles self-assemble into a membrane and to study equilibrium properties, such as bending rigidity, surface tension, line tension, and diffusion constant. The bending rigidity and line tension are shown to depend on different potential parameters and can therefore be varied independently. The finite-size effects of nearly planar membranes are investigated. This model is well suited to study the membrane dynamics with topological changes.

Computer Simulation↗

PubMed2005

Shape transitions of fluid vesicles and red blood cells in capillary flows.

The dynamics of fluid vesicles and red blood cells (RBCs) in cylindrical capillary flow is studied by using a three-dimensional mesoscopic simulation approach. As flow velocity increases, a model RBC is found to transit from a nonaxisymmetric discocyteto an axisymmetric parachute shape (coaxial with the flow axis), while a fluid vesicle is found to transit from a discocyte to a prolate ellipsoid. Both shape transitions reduce the flow resistance. The critical velocities of the shape transitions are linearly dependent on the bending rigidity and on the shear modulus of the membrane. Slipper-like shapes of the RBC model are observed around the transition velocities. Our results are in good agreement with experiments on RBCs.

Blood Circulation↗

PubMed2005

Fluctuation spectrum of membranes with anchored linear and star polymers.

The effect of linear homopolymers, diblock copolymers, and star polymers anchored to a membrane on the membrane's fluctuation spectrum is investigated for low grafting densities. Due to the nonlocality of the polymer-membrane interaction, the effective bending rigidity kappa(eff)(q) of the composite membrane is found to depend strongly on the wave vector q of the membrane undulations. Analytical calculations for ideal linear chains and simulations for ideal and self-avoiding linear chains as well as for star polymers are presented. The analytical calculations are based on the Green's function approach of Bickel and Marques [Eur. Phys. J. E 9, 349 (2002)]; for the simulations the Monte Carlo method is used. The functional form of kappa(eff)(q) differs for end-grafted chains and diblock copolymers. In general, the polymer effect is most pronounced for undulations on length scales larger than or comparable to the polymer size, and decreases rapidly for smaller undulation wavelengths. Anchored linear chains always increase kappa; anchored star polymers may increase as well as decrease kappa, depending on whether they are anchored symmetrically or asymmetrically to the membrane.

Biopolymers↗

PubMed2005

Dynamics of fluid vesicles in shear flow: effect of membrane viscosity and thermal fluctuations.

The dynamical behavior of vesicles is investigated in simple shear flow. A simulation technique is presented that combines a three-dimensional particle-based mesoscopic model (multiparticle collision dynamics) for the solvent with a dynamically triangulated surface model for the membrane. In this model, thermal fluctuations of the solvent and of the membrane are consistently taken into account. The membrane viscosity can be varied by changing the bond-flip rate of the dynamically triangulated surface. Vesicles are found to transit from steady tank-treading to unsteady tumbling motion with increasing membrane viscosity. At small reduced volumes, the shear induces a transformation from a discocyte to a prolate shape at low membrane viscosity. On the other hand, at high membrane viscosity, the shear induces a transformation from prolate to discocyte, or tumbling motion accompanied by shape oscillations between these two states. Thermal fluctuations induce intermittent tumbling and smooth out the transitions. This effect can be understood from a simplified stochastic model.

Biophysics↗

PubMed2004

Fluid vesicles with viscous membranes in shear flow.

The effect of membrane viscosity on the dynamics of vesicles in shear flow is studied. We present a new simulation technique, which combines three-dimensional multiparticle collision dynamics for the solvent with a dynamically triangulated membrane model. Vesicles are found to transit from steady tank treading to unsteady tumbling motion with increasing membrane viscosity. Depending on the reduced volume and membrane viscosity, shear can induce both discocyte-to-prolate and prolate-to-discocyte transformations. This behavior can be understood from a simplified model.

Computer Simulation↗

PubMed2003

Self-avoiding linear and star polymers anchored to membranes.

The effect of anchored linear and star polymers in the mushroom regime on the curvature elasticity of membranes is investigated by Monte Carlo simulations and scaling arguments. We describe a simulation method to calculate the free energy of anchored polymers as a function of membrane curvature, which is accurate enough to extract reliable values for the polymer-induced spontaneous curvature Deltac(0), bending rigidity Deltakappa, and saddle-splay modulus Deltakappa;. For self-avoiding linear and star polymers, the universal amplitudes of the curvature moduli as well as the effects of finite chain lengths are determined, to our knowledge, for the first time. We find that star polymers have the unique property of strongly affecting c(0) and kappa, but leaving kappa; essentially unchanged. Furthermore, star polymers are shown to have a much stronger effect on membrane properties than an equivalent number of linear polymers.

Journal Article↗

PubMed2003

Advanced flicker spectroscopy of fluid membranes.

The bending elasticity of a fluid membrane is characterized by its modulus and spontaneous curvature. We present a new method, advanced flicker spectroscopy of giant nonspherical vesicles, which makes it possible to simultaneously measure both parameters for the first time. Our analysis is based on the generation of a large set of reference data from Monte Carlo simulations of randomly triangulated surfaces. As an example of the potential of the procedure, we monitor thermal trajectories of vesicle shapes and discuss the elastic response of zwitterionic membranes to transmembrane pH gradients. Our technique makes it possible to easily characterize membrane curvature as a function of environmental conditions.

Computer Simulation↗

PubMed2002

Giant hexagonal superstructures in diblock-copolymer membranes.

We have observed polymersomes of high genus with their vesicle wall organized on the micrometer scale either in a double bilayer connected by a lattice of passages or a tubular network with hexagonal symmetry. Experimentally found shape classes are identified within a theoretical phase diagram based on the bending energy of the polymer membrane. Pronounced morphological changes could be induced and controlled by temperature.

Butadienes↗