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...

Molecular dynamics (MD) models require comprehensive computational power to simulate nanoscale phenomena. Traditionally, central processing unit (CPU) clusters have been the standard method of performing these numerically intensive computations. This article investigates the use of graphical...

In order to manufacture parts with dimensions of nanometres, high–technology equipment is required. There is a demand to study nano-metric cutting mechanisms and phenomena appearing in this level. However, experiments are difficult to be realized, so computational methods are employed....

In this article, density functional theory (DFT) based on ab initio molecular dynamics (AIMD) is used to study the combustion reaction of a specific rocket fuel, hydrazine (N2H4), accomplished by using dinitrogen tetroxide (N2O4) as the oxidant. The atomic model consists of 1:1 ratio of N2H4 and...

We propose a two-dimensional computational model for deep landslides triggered by rainfall, based on interacting particles or grains. The model describes a vertical section of a fictitious granular material along a slope, in order to study the behavior of a wide-thickness landslide. The...

Mutual diffusion in condensed phases is a theoretically and practically important subject of active research. One of the most rigorous and theoretically advanced approaches to the problem is a recently developed approach based on the concept of penetration lengths (Physica A 320 (2003) 211; Physica...

Using molecular dynamics simulations and integral equations wee investigate the structure, the thermodynamics, and the dynamics of a system of particles interacting through a continuous core-softened ramp-like interparticle potential. We found density, dynamic and structural anomalies similar to...

Novel technological applications often involve fluid flows in the Knudsen regime in which the mean free path is comparable to the system size. We use molecular dynamics simulations to study the transition between the dilute gas and the dense fluid regimes as the fluid density is increased.

Coating carbon nanotubes (CNTs) with peptides can solubilize the nanotubes in water solvent. To explore the utilization of CNTs in solvent and the affinities of CNTs for different peptides, binding free energies of peptides to single-walled carbon nanotubes (SWCNTs) are calculated and analyzed....