Результаты поиска по 'complexation':
Найдено статей: 245
  1. Meleshko E.V., Afanasenko T.S., Gadzhimirzayev Sh.M., Pashkov R.A., Gilya-Zetinov A.A., Tsybulko E.A., Zaitseva A.S., Khelvas A.V.
    Discrete simulation of the road restoration process
    Computer Research and Modeling, 2022, v. 14, no. 6, pp. 1255-1268

    This work contains a description of the results of modeling the process of maintaining the readiness of a section of the road network under strikes of with specified parameters. A one-dimensional section of road up to 40 km long with a total number of strikes up to 100 during the work of the brigade is considered. A simulation model has been developed for carrying out work to maintain it in working condition by several groups (engineering teams) that are part of the engineering and road division. A multicopter-type unmanned aerial vehicle is used to search for the points of appearance of obstacles. Life cycle schemes of the main participants of the tactical scene have been developed and an event-driven model of the tactical scene has been built. The format of the event log generated as a result of simulation modeling of the process of maintaining a road section is proposed. To visualize the process of maintaining the readiness of a road section, it is proposed to use visualization in the cyclogram format.

    An XSL style has been developed for building a cyclogram based on an event log. As an algorithm for making a decision on the assignment of barriers to brigades, the simplest algorithm has been adopted, prescribing choosing the nearest barrier. A criterion describing the effectiveness of maintenance work on the site based on the assessment of the average speed of vehicles on the road section is proposed. Graphs of the dependence of the criterion value and the root-meansquare error depending on the length of the maintained section are plotted and an estimate is obtained for the maximum length of the road section maintained in a state of readiness with specified values for the selected quality indicator with specified characteristics of striking and performance of repair crews. The expediency of carrying out work to maintain readiness by several brigades that are part of the engineering and road division operating autonomously is shown.

    The influence of the speed of the unmanned aerial vehicle on the ability to maintain the readiness of the road section is analyzed. The speed range for from 10 to 70 km/h is considered, which corresponds to the technical capabilities of multicoptertype reconnaissance unmanned aerial vehicles. The simulation results can be used as part of a complex simulation model of an army offensive or defensive operation and for solving the problem of optimizing the assignment of tasks to maintain the readiness of road sections to engineering and road brigades. The proposed approach may be of interest for the development of military-oriented strategy games.

  2. Anashkina A.A., Esipova N.G., Kuznetsov E.N., Tumanyan V.G.
    Contact specificity in protein-DNA complexes
    Computer Research and Modeling, 2009, v. 1, no. 3, pp. 281-286

    In this work we investigated contacts between proteins and nucleic acids by Voronoi-Delaunay tessellation. About one third of all contacts are contacts between nucleotides and positively charged residues Arg and Lys, 32,3 %. Ser and Thr together take part in 15 % of contacts. Asn forms 6 % of contacts, as well as Gly. Contribution of each other residue type does not exceed 5 %. Statistically significant are contacts Asp-G, Trp-C, Glu-C, Asp-C and His-T. General mechanism of charged residues participation in specific protein-DNA interac-tions is suggested.

    Views (last year): 2.
  3. Khruschev S.S., Abaturova A.M., Diakonova A.N., Ustinin D.M., Zlenko D.V., Fedorov V.A., Kovalenko I.B., Riznichenko G.Yu., Rubin A.B.
    Multi-particle Brownian Dynamics software ProKSim for protein-protein interactions modeling
    Computer Research and Modeling, 2013, v. 5, no. 1, pp. 47-64

    Protein-protein interactions are of central importance for virtually every process in living matter. Modeling the dynamics of protein association is crucial for understanding their functionality. This paper proposes novel simulation software ProKSim (Protein Kinetics Simulator) for modeling of protein interactions by means of the multi-particle Brownian Dynamics. Effect of long-range electrostatic interactions on the process of transient encounter complex formation is numerically estimated. Investigation of transient encounter complex formation was performed for three pairs of proteins: ferredoxin and ferredoxin:NADP+-redustase, plastocyanin and cytochrome f, barnase and barstar.

    Views (last year): 4. Citations: 8 (RSCI).
  4. Dudarov S.P., Diev A.N., Fedosova N.A., Koltsova E.M.
    Simulation of properties of composite materials reinforced by carbon nanotubes using perceptron complexes
    Computer Research and Modeling, 2015, v. 7, no. 2, pp. 253-262

    Use of algorithms based on neural networks can be inefficient for small amounts of experimental data. Authors consider a solution of this problem in the context of modelling of properties of ceramic composite materials reinforced with carbon nanotubes using perceptron complex. This approach allowed us to obtain a mathematical description of the object of study with a minimal amount of input data (the amount of necessary experimental samples decreased 2–3.3 times). Authors considered different versions of perceptron complex structures. They found that the most appropriate structure has perceptron complex with breakthrough of two input variables. The relative error was only 6%. The selected perceptron complex was shown to be effective for predicting the properties of ceramic composites. The relative errors for output components were 0.3%, 4.2%, 0.4%, 2.9%, and 11.8%.

    Views (last year): 2. Citations: 1 (RSCI).
  5. Kanunnikova E.A.
    On an analytic-numerical method to simulate heat transfer process on $p$-dimensional complex geometry domains
    Computer Research and Modeling, 2015, v. 7, no. 4, pp. 865-873

    The article presents an analytical-numerical method to simulate $p$-dimentional heat transfer processes on complex geometry domains when conventional methods are not applicable. The model is converted by the proposed method so that conventional numerical analysis methods is applied to the numerical research. The results of numerical experiments are given to demonstrate the effectiveness of the proposed method. The obtained results, other authors’ numerical results and exact analytical solutions, known for a class of problems, is compared.

    Views (last year): 1.
  6. Yevin I.A., Komarov V.V., Popova M.S., Marchenko D.K., Samsonova A.J.
    Cities road networks
    Computer Research and Modeling, 2016, v. 8, no. 5, pp. 775-786

    Road network infrastructure is the basis of any urban area. This article compares the structural characteristics (meshedness coefficient, clustering coefficient) road networks of Moscow center (Old Moscow), formed as a result of self-organization and roads near Leninsky Prospekt (postwar Moscow), which was result of cetralized planning. Data for the construction of road networks in the form of graphs taken from the Internet resource OpenStreetMap, allowing to accurately identify the coordinates of the intersections. According to the characteristics of the calculated Moscow road networks areas the cities with road network which have a similar structure to the two Moscow areas was found in foreign publications. Using the dual representation of road networks of centers of Moscow and St. Petersburg, studied the information and cognitive features of navigation in these tourist areas of the two capitals. In the construction of the dual graph of the studied areas were not taken into account the different types of roads (unidirectional or bi-directional traffic, etc), that is built dual graphs are undirected. Since the road network in the dual representation are described by a power law distribution of vertices on the number of edges (scale-free networks), exponents of these distributions were calculated. It is shown that the information complexity of the dual graph of the center of Moscow exceeds the cognitive threshold 8.1 bits, and the same feature for the center of St. Petersburg below this threshold, because the center of St. Petersburg road network was created on the basis of planning and therefore more easy to navigate. In conclusion, using the methods of statistical mechanics (the method of calculating the partition functions) for the road network of some Russian cities the Gibbs entropy were calculated. It was found that with the road network size increasing their entropy decreases. We discuss the problem of studying the evolution of urban infrastructure networks of different nature (public transport, supply , communication networks, etc.), which allow us to more deeply explore and understand the fundamental laws of urbanization.

    Views (last year): 3.
  7. WENO schemes (weighted, essentially non oscillating) are currently having a wide range of applications as approximate high order schemes for discontinuous solutions of partial differential equations. These schemes are used for direct numerical simulation (DNS) and large eddy simmulation in the gas dynamic problems, problems for DNS in MHD and even neutron kinetics. This work is dedicated to clarify some characteristics of WENO schemes and numerical simulation of specific tasks. Results of the simulations can be used to clarify the field of application of these schemes. The first part of the work contained proofs of the approximation properties, stability and convergence of WENO5, WENO7, WENO9, WENO11 and WENO13 schemes. In the second part of the work the modified wave number analysis is conducted that allows to conclude the dispersion and dissipative properties of schemes. Further, a numerical simulation of a number of specific problems for hyperbolic equations is conducted, namely for advection equations (one-dimensional and two-dimensional), Hopf equation, Burgers equation (with low dissipation) and equations of non viscous gas dynamics (onedimensional and two-dimensional). For each problem that is implying a smooth solution, the practical calculation of the order of approximation via Runge method is performed. The influence of a time step on nonlinear properties of the schemes is analyzed experimentally in all problems and cross checked with the first part of the paper. In particular, the advection equations of a discontinuous function and Hopf equations show that the failure of the recommendations from the first part of the paper leads first to an increase in total variation of the solution and then the approximation is decreased by the non-linear dissipative mechanics of the schemes. Dissipation of randomly distributed initial conditions in a periodic domain for one-dimensional Burgers equation is conducted and a comparison with the spectral method is performed. It is concluded that the WENO7–WENO13 schemes are suitable for direct numerical simulation of turbulence. At the end we demonstrate the possibility of the schemes to be used in solution of initial-boundary value problems for equations of non viscous gas dynamics: Rayleigh–Taylor instability and the reflection of the shock wave from a wedge with the formation a complex configuration of shock waves and discontinuities.

    Views (last year): 13.
  8. Dyadkin A.A., Pavlov A.O., Simakova T.V., Chetkin S.V.
    Analysis of the possibility of investigation of hydrodynamic responses and landing dynamics of space module impacting water with FlowVision CFD software
    Computer Research and Modeling, 2017, v. 9, no. 1, pp. 47-55

    The results of verification carried out for investigations of hydrodynamic effect on reentry conicalsegmental space vehicle are presented in the paper. The program complex Flow Vision is used for this analysis. The purpose of the study is verification of using Flow Vision program complex for problem solving mentioned above on the base of comparison between calculated and experimental data, obtained on the Apollo landing models and new development reentry spacecraft of manned transporting spaceship designed by RSC Energia. The comparison was carried out through the data of pressure values on spacecraft model surfaces during its water landing and inertia center motion parameters.

    The results of study show good agreement between experimental and calculated data of force effects on vehicle construction during water landing and its motion parameters in the water medium. Computer simulation sufficiently well reproduces influence of initial velocities & water entry angles variations on water landing process.

    Using of computer simulation provides simultaneous acquisition of all data information needed for investigation of water landing peculiarities during construction design, notably, hydrodynamic effects for structural strength calculations, parameters and dynamics of center mass motion and vehicle revolution around center mass for estimation water landing conditions, as well as vehicle stability after landing.

    Obtained results confirm suitability of using Flow Vision program complex for water landing vehicle investigations and investigations of influence of different landing regimes through wide initial condition change range, that permits considerably decrease extent of expensive experimental tests and realize landing conditions which are sufficiently complicated for realizing in model physical experiments.

    Views (last year): 10.
  9. Devaev V.M., Makhanko A.A.
    Development of the remotely piloted agricultural aircraft (RPAA) control system on the basis of the airplane MV-500
    Computer Research and Modeling, 2018, v. 10, no. 3, pp. 315-323

    The article presents the intermediate results of the development of a control system for a remotely piloted agricultural aircraft (RPAA). The concept of using an automated complex for performing aerochemical work (ACW) designed for processing fields, water areas, forests with the purpose of protection from pests of plants, fertilization is developed. The basic component of the complex is a manned agricultural aircraft MV-500 developed by LLC “Firm “MVEN” (Kazan). The use of the aircraft in unmanned mode will provide an increase in the productivity of the aircraft, will increase the payload.

    The article defines the composition of the complex for automation of ACW: aircraft, ground control center, onboard equipment for automated control of the aircraft and the formation of a map of the heights of the section being processed, and the satellite precise positioning system necessary to automate the control of the aircraft. The aircraft is equipped with an automated control system that provides remote control of take-off and landing and automatic control of the flight trajectory at extremely low altitude when performing ACW and performing spatial turns at the boundaries of the treated areas. It is proposed to take off, landing, dropping an aircraft into the ACW exercise area by means of a pilot operator from a ground control station. The ground control point should provide reception and display on the operator's screen of flight information and several types from the aircraft. The operator can control alternately several aircraft during these phases of flight with the help of ground control authorities. In the future, it is planned to automate these stages of flight, leaving behind the pilot-operator control functions and remote control capabilities in special cases. For the navigation of the aircraft, when performing ACW on board, RTK (Real Time Kinematic) equipment is installed, providing a measurement with centimeter accuracy of coordinates and aircraft heights relative to the base station installed in the ground control station. Before the implementation of ACW, a three-dimensional digital map of the processed area is built by adding existing cadastral maps with measurements of the elevations of the section carried out with the help of on-board radio and optical altimeters of the same aircraft.

    To date, the following system components have been manufactured and tested: a remotely controlled model of the MV-500 aircraft at a scale of 1:5, a satellite positioning system; system for obtaining images and telemetry information from the board model; autopilot; methods of obtaining three-dimensional digital maps of sections and planning flight trajectories for ACW.

    Views (last year): 20.
  10. Babakov A.V., Chechetkin V.M.
    Mathematical simulation of vortex motion in the astrophysical objects on the basis of the gas-dynamic model
    Computer Research and Modeling, 2018, v. 10, no. 5, pp. 631-643

    The application of a conservative numerical method of fluxes is examined for studying the vortex structures in the massive, fast-turned compact astrophysical objects, which are in self-gravity conditions. The simulation is accomplished for the objects with different mass and rotational speed. The pictures of the vortex structure of objects are visualized. In the calculations the gas-dynamic model is used, in which gas is accepted perfected and nonviscous. Numerical procedure is based on the finite-difference approximation of the conservation laws of the additive characteristics of medium for the finite volume. The “upwind” approximations of the densities of distribution of mass, components of momentum and total energy are applied. For the simulation of the objects, which possess fast-spin motion, the control of conservation for the component of moment of momentun is carried out during calculation. Evolutionary calculation is carried out on the basis of the parallel algorithms, realized on the computer complex of cluster architecture. Algorithms are based on the standardized system of message transfer Message Passing Interface (MPI). The blocking procedures of exchange and non-blocking procedures of exchange with control of the completion of operation are used. The parallelization on the space in two or three directions is carried out depending on the size of integration area and parameters of computational grid. For each subarea the parallelization based on the physical factors is carried out also: the calculations of gas dynamics part and gravitational forces are realized on the different processors, that allows to raise the efficiency of algorithms. The real possibility of the direct calculation of gravitational forces by means of the summation of interaction between all finite volumes in the integration area is shown. For the finite volume methods this approach seems to more consecutive than the solution of Poisson’s equation for the gravitational potential. Numerical calculations were carried out on the computer complex of cluster architecture with the peak productivity 523 TFlops. In the calculations up to thousand processors was used.

    Views (last year): 27.
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International Interdisciplinary Conference "Mathematics. Computing. Education"