Amphipathic α-helical peptides often exhibit antimicrobial or antiviral properties. Adsorption of such peptides at a lipid membrane may result in pore formation. Current phenomenological models of the latter process imply that the peptide–peptide lateral interaction is repulsive and that the...

There is no general agreement about the molecular mechanism of hydrophobic hydration. The preferred models all consider only the state of single water molecules immediately adjacent to the hydrophobic solute to which they cannot hydrogen bond. Because, fortuitously, all experiments, until...

Wetting and drying of a rigid substrate by a Lennard–Jones fluid in molecular dynamics simulations is reported. The size of the substrate particles, being smaller than the fluid particles in former simulations, is now taken to be equal to, respectively, larger than, that of the fluid...

We study phase transitions of two-dimensional Lennard-Jones drops. A wide excitation energy range is studied, which encompasses the solid-like to liquid-like phase transition, the weakly evaporating liquid drop and multifragmentation. We are able to calculate the caloric curve for the whole...

The segmental motion and the reorientation of a model polymeric glassformer is investigated by molecular-dynamics simulations under isobaric conditions. At lower temperatures and short times cage effects are apparent. At longer times the segmental anomalous diffusion and the reorientation of the...

We investigate here the effect of temperature on the diffusion of water and cations in the Wyoming-type montmorillonite clay. The considered cations are monovalent compensating ions, such as Li+, Na+, K+, Rb+ and Cs+ in one-, two- and three-hydration states. For this purpose, molecular dynamics...

Isotropic non-crystal fractal systems are simulated. Lennard-Jones fluids are heated up to very high temperatures and annealed to frozen glassy or amorphous states. From the set of all connections between next neighbors separated by less than 1.15σ, a subset is selected randomly with the...

The formation and dynamics of long living metastable structures, the pressure tensor and diffusion properties of a simple particle system confined by a (infinite) nanopore with rectangular cross section is investigated using molecular dynamics simulation. The system is characterized by a short...

We study, by means of molecular dynamics (MD) simulations with explicit water, the structure and stability of β-sheet tapes, ribbons and double ribbons formed by rationally designed oligopeptides P11-I and P11-II in aqueous solutions. Two different methods for the treatment of the electrostatic...

We investigate the influence of long-range interactions on the energy localization in a one-dimensional Morse chain with an impurity by molecular dynamics simulations. The energy distribution around the impurity is studied. It shows that in the high temperature limit there is no difference upon...