Mechanical unfolding of several domains of calmodulin and titin is studied using a Go-like model with a realistic contact map and Lennard–Jones contact interactions. It is shown that this simple model captures the experimentally observed difference between the two proteins: titin is a spring...

In this work we investigate by means of molecular dynamics simulations the detailed time evolution of string-like cooperative motions in a binary Lennard–Jones system at temperatures close to its mode-coupling temperature, Tc. The strings will be fully geometrically and dynamically...

The structure of complex inhomogeneous systems is a current problem in the physics of liquids, glasses, polymers, molecular biology, and material science. To understand the physical properties of such materials, one should study the structure in “micro” and “macro” levels, which demands...

Molecular dynamics simulations have been performed for a two-dimensional fluid with truncated Morse potential quenched into the two-phase region. The cluster size and shape were used to study the domain growth and structure. The power-law growth of the characteristic length scale, which was...

Molecular dynamics and Monte Carlo techniques are employed for the study of binary Lennard-Jones fluids. Systematic comparisons between the predictions of both techniques are discussed, with particular emphasis on the dependency of the structural properties with respect to temperature and...

We perform a series of molecular dynamics simulations in a binary Lennard-Jones system at temperatures close to its mode-coupling temperature, Tc. We demonstrate that the string-like movements carried out by a fraction of the particles are of ballistic nature. Depending on temperature these...

We present the results of molecular dynamics computer simulations of a two-component isotope mixture of Lennard–Jones particles, monodisperse in size but different in masses, at a fixed average density and temperature. We study changes in properties that result from mass heterogeneity, by...

Computer simulation of water of various densities over wide range of temperatures (including far below 0°C) revealed structural heterogeneity of the simulated systems. This heterogeneity is manifested by non-uniform space distribution of molecules with close values of quantities, characterizing...

A structural transformation in water upon compression was recently observed at the temperature T=277K in the vicinity of the pressure p≈2000atm [R.M. Khusnutdinoff, A.V. Mokshin, J. Non-Cryst. Solids 357 (2011) 1677]. It was found that the transformations are related with the principal...

The solid–liquid phase transitions of Ar55 cluster was simulated by the microcanonical molecular dynamics and microcanonical parallel tempering methods using Lennard–Jones potential, and thermodynamic quantities were calculated. The caloric curve of cluster has S-bend. To understand this...