Adhesion of fluid vesicles at chemically structured substrates.

The adhesion of fluid vesicles at chemically structured substrates is studied theoretically via Monte Carlo simulations. The substrate surface is planar and repels the vesicle membrane apart from a single surface domain gamma , which strongly attracts this membrane. If the vesicle is larger than the attractive gamma domain, the spreading of the vesicle onto the substrate is restricted by the size of this surface domain. Once the contact line of the adhering vesicle has reached the boundaries of the gamma domain, further deflation of the vesicle leads to a regime of low membrane tension with pronounced shape fluctuations, which are now governed by the bending rigidity. For a circular gamma domain and a small bending rigidity, the membrane oscillates strongly around an average spherical cap shape. If such a vesicle is deflated, the contact area increases or decreases with increasing osmotic pressure, depending on the relative size of the vesicle and the circular gamma domain. The lateral localization of the vesicle's center of mass by such a domain is optimal for a certain domain radius, which is found to be rather independent of adhesion strength and bending rigidity. For vesicles adhering to stripe-shaped surface domains, the width of the contact area perpendicular to the stripe varies nonmonotonically with the adhesion strength.

Organisation of B-cell receptors on the cell membrane.

B-cell receptors (BCRs) have been reported to organise into oligomeric clusters on the B-cell surface, and mutations, that are likely to interfere with such clustering, result in B-cell unresponsiveness. This has led to the suggestion that pre-formed BCR clusters may be crucial for B-cell signalling. However, neither the size nor the fraction of BCRs organised in such clusters have yet been determined in experiments. Hence, the authors use a statistical approach to predict the membrane organisation of BCRs, based on available experimental data. For physiological parameters, most BCRs will organise into supramolecular polymers that comprise about five receptors where the non-covalent interactions are mediated by the IgH transmembrane helix. A reduction in the density of IgM to 2-5% of the normal density, a characteristic of anergic MD4 B cells, strongly reduces IgM polymerisation, and it is suggested that impaired BCR clustering may be responsible for the unresponsiveness of anergic B cells.

Molecular dynamics simulations of hard sphere solidification at constant pressure.

Molecular dynamics simulations in the NPT ensemble are used to study the dynamics of crystallization processes in hard sphere systems. The simulation method used permits us to follow the dynamics after a sudden pressure or temperature quench in a one-step process without the need of extra densification methods. During the quench a strong correlation between the system density and the crystalline order parameter Q(6) is found. The growth of fcc order in the system over time is observed in detail and compared to Q(6)(t). We compare results for the equation of state on the metastable fluid branch with previous results from constant volume molecular dynamics simulations. Some results for the crystallization of binary hard sphere mixtures are also presented for a number of different size ratios.

Isobaric molecular dynamics simulations of hard sphere systems.

We describe an implementation of the Andersen algorithm for simulating the molecular dynamics in the isobaric isoenthalpic (NPH) ensemble for the hard sphere potential. The work is based on the adaptation of the Andersen algorithm to hard spheres by de Smedt et al. For a hard sphere system in the NPH ensemble, the particle velocities are not constant between collisions and we describe an efficient method for handling this part of the dynamics. The method is extended to give an NPT ensemble simulation of hard sphere systems by applying an ad hoc rescaling of the velocities. The accuracy of the algorithms is tested by comparison with traditional NVE simulation results for the structural, thermodynamic, and transport properties.