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In present work we used the methods of molecular dynamics simulations and quantum chemistry to study the concept, according to which aspartic and glutamic residues play a key role in initiation of helix formation in oligopeptides. It has been shown, that the first turn of the alpha-helix can be organized from various amino acid sequences with Asp and Glu residues on the N-terminus. Thermodynamic properties of such a process were analyzed. The obtained results do not interfere with known experimental and statistical data and they substantially elaborate present views on the processes of early peptide folding stages.

Computer simulation of plastic deformation of FCC copper nanocrystal in the process of uniaxial tension in a direction [001] is performed by methods of molecular dynamics and a static relaxation. It is shown that thermoelastic martensite transformation is responsible for plastic deformation, FCC lattice is reconstructed into HCP lattice. Orientation relationship of contacting phases is identified.

The work discusses the methodological basis and problems of modeling of world dynamics. Outlines approaches to the construction of a new simulation model of global development and the results of the simulation. The basis of the model building is laid empirical approach which based on the statistical analysis of the main socio-economic indicators. On the basis of this analysis identified the main variables. Dynamic equations (in continuous differential form) were written for these variables. Dependencies between variables were selected based on the dynamics of indicators in the past and on the basis of expert assessments, while econometric techniques were used, based on regression analysis. Calculations have been performed for the resulting dynamic equations system, the results are presented in the form of a trajectories beam for those indicators that are directly observable, and for which statistics are available. Thus, it is possible to assess the scatter of the trajectories and understand the predictive capability of this model.

This paper discusses the modeling of the deformation of polymer nanocomposites containing "hard" and "soft" inclusions, using cellular automata and parallel computing. The paper describes an algorithm based on the model, a comparison with experimental data is shown, software for the numerical experiment is described.

In the article, the questions of application of a optimization method for support of planning processes in warehouse systems by means of simulation are considered. Mechanisms of interrelation of optimization and simulation models are investigated, and also the algorithm of simulation optimization model development of warehouse system for support of planning processes is described in detail.

This paper is dedicated to discussing methods of statistical modeling the outcomes of sport events and, particularly, matches with continuous time. We propose a simulation-based approach to predicting the outcome of a match, somehow medium between pure statistical methods and agent simulation of individual players. An example of retrospective prediction is given.

The article contains review of various estimation methods of combined extrusion process for the representative part, also analytical calculations and numerical simulation of this process using program DEFORM 3D. The comparative analysis of the results obtained by different methods was made. The assumptions of the main factors having a significant effect on the reliability of the results were formulated.

By method of molecular dynamics investigated the interaction of nonlinear localized modes with bivacancies Pt crystal Pt₃Al. Identified dependences of the lifetime of the nonlinear localized modes from the initial temperature of the crystal model, the initial atom Al deviation from its equilibrium position, as well as the distance to the introduced bivacancy Pt in (111) plane of the crystal.

High-purity hydrogen is required for clean energy and a variety of chemical technology processes. A considerable part of hydrogen is to be obtained by methane conversion. Different alloys, which may be wellsuited for use in gas-separation plants, were investigated by measuring specific hydrogen permeability. One had to estimate the parameters of diffusion and sorption to numerically model the different scenarios and experimental conditions of the material usage (including extreme ones), and identify the limiting factors. This paper presents a nonlinear model of hydrogen permeability in accordance with the specifics of the experiment, the numerical method for solving the boundary-value problem, and the results of parametric identification for the alloy V₈₅Ni₁₅.

The paper gives an overview of methods for estimating the parameters of random point fields with local interaction between points. It is shown that the conventional method of the maximum pseudo-likelihood is a special case of the family of estimation methods based on the use of the auxiliary Markov process, invariant measure of which is the Gibbs point field with parameters to be estimated. A generalization of this method, resulting in estimating equation that can not be obtained by the the universal Takacs–Fiksel method, is proposed. It is shown by computer simulations that the new method enables to obtain estimates which have better quality than those by a widely used method of the maximum pseudolikelihood.