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We present the results of analytic calculations and numerical simulations of the behaviour of a new class of chain molecules which we call thick polymers. The concept of the thickness of such a polymer, viewed as a tube, is encapsulated by…
Superhydrophobcity is a well-known wetting phenomenon found in numerous plants and insects. It is achieved by the combination of the surfaces chemical properties and its surface roughness. Inspired by nature, numerous synthetic…
We investigate the formation of cluster crystals with multiply occupied lattice sites on a spherical surface in systems of ultra-soft particles interacting via repulsive, bounded pair potentials. Not all interactions of this kind lead to…
We propose a simplified description of fluid adsorption on heterogenenous micropatterned substrates. Using this approach, we are able to rederive results obtained earlier using effective interfacial Hamiltonian methods and predict a number…
At low temperatures, colloidal particles with short-range attractive and long-range repulsive interactions can form various periodic microphases in bulk.In this paper, we investigate the self-assembly behaviour of colloids with competing…
Particle-based shape modeling (PSM) is a family of approaches that automatically quantifies shape variability across anatomical cohorts by positioning particles (pseudo landmarks) on shape surfaces in a consistent configuration. Recent…
In this work we present the general phase behavior of short tubelike flexible polymers. The geometric thickness constraint is implemented through the concept of the global radius of curvature. We use sophisticated Monte Carlo sampling…
Colloidal nanoplatelets - quasi-two-dimensional sheets of semiconductor exhibiting efficient, spectrally pure fluorescence - form when liquid-phase syntheses of spherical quantum dots are modified. Despite intense interest in their…
We study the relation between $\alpha$-helix formation and folding for a simple artificial peptide, Ala$_{10}$-Gly$_5$-Ala$_{10}$. Our data rely on multicanonical Monte Carlo simulations where the interactions among all atoms are taken into…
Polypeptides can self-assemble into hierarchically organized fibrils consisting of a stack of individually folded polypeptides driven together by hydrophobic interaction. Using a coarse grained model, we systematically studied this…
We present a general linear response description of membrane adhesion at rough or chemically structured surfaces. Our method accounts for non-local Van der Waals effects and contains the more approximate (and local) Deryagin approach in a…
We investigate the structure of a dilute mixture of amphiphilic dimers and spherical particles, a model relevant to the problem of encapsulating globular "guest" molecules in a dispersion. Dimers and spheres are taken to be hard particles,…
Electronically-active organic molecules have demonstrated great promise as novel soft materials for energy harvesting and transport. Self-assembled nanoaggregates formed from $\pi$-conjugated oligopeptides composed of an aromatic core…
We propose that several mechanisms contribute to friction in a polymer melt adsorbed at a structured surface. The first one is the well known disentanglement of bulk polymer chains from the surface layer. However, if the surface is ideal at…
We employ a mesoscopic model for studying aggregation processes of protein-like hydrophobic-polar heteropolymers. By means of multicanonical Monte Carlo computer simulations, we find strong indications that peptide aggregation is a phase…
In a contact density chain-growth study we investigate the solubility-temperature pseudo-phase diagram of a lattice polymer in a cavity with an attractive surface. In addition to the main phases of adsorbed and desorbed conformations we…
We report on a comprehensive computer simulation study of the liquid-crystal phase behaviour of purely repulsive, semi-flexible rod-like particles. For the four aspect ratios we consider, the particles form five distinct phases depending on…
The adhesive contact between elastic solids with randomly rough, self affine fractal surfaces is studied by molecular dynamics (MD) simulations. The interfacial binding energy obtained from the simulations of nominally flat and curved…
We carry out molecular statics (MS) simulations to study the indentation process of Pt (111) surfaces using an indenter with the radius of 5-20 nm. The substrate and indenter surfaces are either bare or graphene-covered. Our simulations…
Recent work has highlighted roles for thermodynamic phase behavior in diverse cellular processes. Proteins and nucleic acids can phase separate into three-dimensional liquid droplets in the cytoplasm and nucleus and the plasma membrane of…