相关论文: Helix formation in linear achiral dendronized poly…
We propose a method for predicting helical membrane protein structures by computer simulations. Our method consists of two parts. In the first part, amino-acid sequences of the transmembrane helix regions are obtained from one of existing…
We study the mechanical and conformational properties of networks of helical polymers with a combination of Monte Carlo simulations based on the Wang-Landau algorithm and the Three-chain Model. We find that the stress-strain behavior of…
A family of conforming virtual element Hessian complexes on tetrahedral meshes are constructed based on decompositions of polynomial tensor spaces. They are applied to discretize the linearized time-independent Einstein-Bianchi system with…
We calculate by means of the Press-Schechter formalism the density profile developed by dark-matter halos during accretion, i.e., the continuous aggregation of small clumps. We find that the shape of the predicted profile is similar to that…
A structural model for intermediate sized silicon clusters is proposed that is able to generate unique structures without any dangling bonds. This structural model consists of bulk-like core of five atoms surrounded by fullerene-like…
A structural model for intermediate sized silicon clusters is proposed that is able to generate unique structures without any dangling bonds. This structural model consists of bulk-like core of five atoms surrounded by fullerene-like…
Polymer systems in slab geometries are studied on the basis of the recently presented Gaussian Ellipsoid Model [J. Chem. Phys. 114, 7655 (2001)].The potential of the confining walls has an exponential shape. For homogeneous systems in…
The reaction of $AB_m$ monomers (m=2,3) with a multifunctional B_f-type polymer chain ("hypergrafting") is studied by coarse-grained molecular dynamics simulations. The $AB_m$ monomers are hypergrafted using the slow monomer addition…
We perform extensive monomer-resolved computer simulations of suitably-designed amphiphilic dendritic macromolecules over a broad range of densities, proving the existence and stability of cluster crystals formed in these systems, as…
We theoretically study the conformations of a helical semi-flexible filament confined to a flat surface. This squeezed helix exhibits a variety of unexpected shapes resembling circles, waves or spirals depending on the material parameters.…
Recent liquid-crystalline (LC) research is focused on structurally new molecular systems distinct from simple nematic or smectic phases. Sophisticated molecular shape may reveal structural complexity, combining helicity and polarity.…
The conformational behavior of a coarse-grained finite polymer chain near an attractive spherical surface was investigated by means of multicanonical Monte Carlo computer simulations. In a detailed analysis of canonical equilibrium data…
In this thesis the formation and properties of a polymer gel on and at a surface are investigated. The gel under investigation is defined as a three-dimensional network of "phantom" macromolecules that form permanent links with one another…
An analytical model for the postcollapse equilibrium structure of virialized objects which condense out of the cosmological background universe is described and compared with observations and simulations of cosmological halos. The model is…
Molecular self-assembly plays a very important role in various aspects of technology as well as in biological systems. Governed by the covalent, hydrogen or van der Waals interactions - self-assembly of alike molecules results in a large…
We perform collisionless N-body simulations of 1:1 galaxy mergers, using models which include a galaxy halo, disc and bulge, focusing on the behaviour of the halo component. The galaxy models are constructed without recourse to a Maxwellian…
We report many different nano-structures which are formed when model nano-particles of different sizes (diameter {\sigma} n ) are allowed to aggregate in a background matrix of semi-flexible self assembled polymeric worm like micellar…
We present a computer simulation of entangled polymer solutions at equilibrium. The chains repel each other via a soft Gaussian potential, appropriate for semi-dilute solutions at the scale of a correlation blob. The key innovation to…
Limited-valency colloidal particles can self-assemble into polymeric structures analogous to molecules. While their structural equilibrium properties have attracted wide attention, insight into their dynamics has proven challenging. Here,…
The entropic effects of anchored polymers on biomembranes are studied using simulations of a meshless membrane model combined with anchored linear polymer chains. The bending rigidity and spontaneous curvature are investigated for anchored…