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Wyniki wyszukiwania dla: molecular dynamics simulation
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New Peptide Based Fluconazole Conjugates with Expanded Molecular Targets
PublikacjaInfections of Candida spp. etiology are frequently treated with azole drugs. Among azoles, the most widely used in the clinical scenario remains fluconazole (FLC). Promising results in treatment of dangerous, systemic Candida infections demonstrate the advantages of combined therapies carried out with combinations of at least two different antifungal agents. Here, we report five conjugates composed of covalently linked FLC and...
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Supporting development of the smart ship technology by CFD simulation of ship behavior in close to real operational conditions
PublikacjaThe shipping industry is at the milestone of technological development – autonomous ships. Involving smart technologies accelerates development of green and safe shipping. Also IMO regulations, especially EEDI en-hanced application of new technologies. Meeting economic and ecological requirements future ships need to be designed with respect to increased reliability and operational performance. Design process of ships may be improved...
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Multi-agent large-scale parallel crowd simulation with NVRAM-based distributed cache
PublikacjaThis paper presents the architecture, main components and performance results for a parallel and modu-lar agent-based environment aimed at crowd simulation. The environment allows to simulate thousandsor more agents on maps of square kilometers or more, features a modular design and incorporates non-volatile RAM (NVRAM) with a fail-safe mode that can be activated to allow to continue computationsfrom a recently analyzed state in...
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Reinforcement Learning Algorithm and FDTD-based Simulation Applied to Schroeder Diffuser Design Optimization
PublikacjaThe aim of this paper is to propose a novel approach to the algorithmic design of Schroeder acoustic diffusers employing a deep learning optimization algorithm and a fitness function based on a computer simulation of the propagation of acoustic waves. The deep learning method employed for the research is a deep policy gradient algorithm. It is used as a tool for carrying out a sequential optimization process the goal of which is...
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Depression as is Seen by Molecular Spectroscopy. Phospholipid- Protein Balance in Affective Disorders and Dementia
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Development of a simulation model of the activities of a transport and forwarding enterprise in the organization of international road cargo transportation
PublikacjaThe object of this study is the process of planning the work of a transport and forwarding company when serving different categories of customers who need organizational support for the delivery of goods by road transport in international traffic. The solved problem is due to the need to devise recommendations for organizing the work of forwarders when interacting with customers of transport and forwarding services that export...
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Strategies for computationally feasible multi-objective simulation-driven design of compact RF/microwave components
PublikacjaMulti-objective optimization is indispensable when possible trade-offs between various (and usually conflicting) design objectives are to be found. Identification of such design alternatives becomes very challenging when performance evaluation of the structure/system at hand is computationally expensive. Compact RF and microwave components are representative examples of such a situation: due to highly compressed layouts and considerable...
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Numerical Modeling of Water and Ice Dynamics for Analysis of Flow Around the Kiezmark Bridge Piers
PublikacjaThis paper presents the results of a numerical model study on the effect of ice on the proposed bridge piers in the Vistula River outlet and its effect on flow conditions in the river. The model DynaRICE is used in this study, which is a two-dimensional hydro-ice dynamic numerical model developed for dynamic ice transport and jamming in rivers. To simulate river hydrodynamics in the vicinity of the bridge piers, 2-dimensional numerical...
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Mathematical Modeling of Ice Dynamics as a Decision Support Tool in River Engineering
PublikacjaThe prediction of winter flooding is a complicated task since it is affected by many meteorological and hydraulic factors. Typically, information on river ice conditions is based on historical observations, which are usually incomplete. Recently, data have been supplemented by information extracted from satellite images. All the above mentioned factors provide a good background of the characteristics of ice processes, but are not...
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Thermodynamic Studies of Interactions between Sertraline Hydrochloride and Randomly Methylated β-Cyclodextrin Molecules Supported by Circular Dichroism Spectroscopy and Molecular Docking Results
PublikacjaThe interaction between sertraline hydrochloride (SRT) and randomly methylated β-cyclodextrin (RM β CD) molecules have been investigated at 298.15 K under atmospheric pressure. The method used—Isothermal Titration Calorimetry (ITC) enabled to determine values of the thermodynamic functions like the enthalpy (DH), the entropy (DS) and the Gibbs free energy (DG) of binding for the examined system. Moreover, the stoichiometry coefficient...
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Electrochemical simulation of metabolism for antitumor-active imidazoacridinone C-1311 and in silico prediction of drug metabolic reactions
PublikacjaThe metabolism of antitumor-active 5-diethylaminoethylamino-8-hydroxyimidazoacridinone (C-1311) has been investigated widely over the last decade but some aspects of molecular mechanisms of its metabolic transformation are still not explained. In the current work, we have reported a direct and rapid analytical tool for better prediction of C-1311 metabolism which is based on electrochemistry (EC) coupled on-line with electrospray...
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Quality increase for single-welded joints of thin-walled structures by means of simulation modelling
PublikacjaThe Simulation calculation module and the SolidWorks software package have helped to define the optimal shape and dimensions of single-welded joints which may serve the basis for calculating the process parameters of welding. Having compared the models with different weld cross-sections the authors have defined that the weld height and width do not significantly affect the stress concentration, and the stress concentration and...
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Effective Formula for Impact Damping Ratio for Simulation of Earthquake-induced Structural Pounding
PublikacjaStructural pounding during earthquakes may cause substantial damage to colliding structures. The phenomenon is numerically studied using different models of collisions. The aim of the present paper is to propose an effective formula for the impact damping ratio, as a parameter of the impact force model used to study different problems of structural pounding under seismic excitations. Its accuracy has been verified by four various...
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Simulation-Driven Antenna Modeling by Means of Response Features and Confined Domains of Reduced Dimensionality
PublikacjaIn recent years, the employment of full-wave electromagnetic (EM) simulation tools has become imperative in the antenna design mainly for reliability reasons. While the CPU cost of a single simulation is rarely an issue, the computational overhead associated with EM-driven tasks that require massive EM analyses may become a serious bottleneck. A widely used approach to lessen this cost is the employment of surrogate models, especially...
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Simulation Model for Application of the SDN Concept in IMS/NGN Network Transport Stratum
PublikacjaThe paper presents a simulation model allowing examination of cooperation between two currently used telecommunication networks concepts: IP Multimedia Subsystem/Next Generation Network (IMS/NGN) and Software-Defined Networking (SDN). Application of the SDN architecture elements in IMS/NGN networks will enable unified control and management of transport resources for various transport technologies and equipment manufacturers. However,...
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Micelle-bound conformations of neurohypophyseal hormone analogues modified with a Cα-disubstituted residue: NMR and molecular modelling studies
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Aerodynamic shape optimization by variable-fidelity computational fluid dynamics models: a review of recent progress
PublikacjaA brief review of some recent variable-fidelity aerodynamic shape optimization methods is presented.We discuss three techniques that—by exploiting information embedded in low-fidelity computationalfluid dynamics (CFD) models—are able to yield a satisfactory design at a low computational cost, usu-ally corresponding to a few evaluations of the original, high-fidelity CFD model to be optimized. Thespecific techniques considered here...
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Energetic model of hydraulic system of refuse collection vehicle based on simulation and experimental data
PublikacjaThis paper presents an energetic model of hydraulic system of a refuse collection vehicle. First, benefits resulting from implementation of an energetic model in the industry and operation of a Refuse Collection Vehicle are briefly explained. Then, components of the energy consumption in hydraulic circuits of compactor and lifting device are described and combined into a comprehensive model that can be evaluated using basic measurement...
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Simulation research on the tool cycle in automated manufacturing system at selected tool duplication levels
PublikacjaThe paper presents results of the research concerning impact of applied tool exchange rule on the efficiency of an automated manufacturing system. The research consider the tool duplication levels that constrain realisation of a manufacturing process. Presented study was based on the real industrial system data. The operating of the investigated system of manufacture, including tools necessary for its realisation, was modelled...
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Machine Dynamics Research
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Low-energy electron scattering from molecular hydrogen: Excitation of the X1Σg+ to b3Σu+ transition
PublikacjaWe present time-of-flight differential cross-section measurements and convergent close-coupling calculations of differential cross sections for the electron-impact excitation of the X 1 g + → b 3 u + transition in molecular hydrogen. A part of this work was recently published [M. Zawadzki et al., Phys. Rev. A 97, 050702(R) (2018)]. In this work, agreement between theory and experiment is excellent overall, and marks a transition...
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Dynamics of Railway Vehicles Movement on Transition Curves
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Method for assessing the dynamics and efficiency of diving fins
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Dynamics of changes in Poland in the light of the Industry 4.0
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Lattice dynamics of the rare-earth element samarium
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First-principles calculations of the lattice dynamics of CuInSe2
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Lattice Dynamics and Structural Phase Transitions in Eu2O3
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Dynamics and stability of icosahedral Fe–Pt nanoparticles
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Statistical and fractal analysis of human heart dynamics.
PublikacjaPrzedstawiono sposób obliczania podstawowych i bardziej zaawansowanych (dyskrepancja) wielkości statystycznych do analizy dynamiki ludzkiego serca. Oprócz analizy statystycznej pokazano elementy analizy fraktalnej (wykresy Poincare). Przedstawiona analiza umożliwia wykrywanie patologicznych sytuacji i jest pomocna lekarzom w diagnostyce.
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Gas bubble dynamics - experiment and fractal analysis.
PublikacjaPrzedstawiono nieliniowe aspekty generowania pęcherzyków gazowych z dysz szklanych umieszczonych pod powierzchnią cieczy. W badaniach eksperymentalnych zastosowano układ laser diodowy- fotodetektor oraz hydrofon. Sygnały z fotodetektora i hydrofonu były wzmacniane, rejestrowane za pomocą karty dźwiękowej, a następnie poddane analzie fraktalnej. W wyniku obliczeń ustalono mapy występowania chaosu w funkcji strumienia objętości gazu.
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Circular saw blade dynamics - the measurement method
PublikacjaW pracy przedstawiono przyczyny i efekty zmiany położenia ostrzy piły tarczowej w układzie przecinania. Przedstawiony sposób pomiaru dynamiki piły tarczowej umożliwia określenie przyczyn drgań, co stanowi podstawę skutecznej ich minimalizacji.
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Dynamics of the total system of the circular sawing machine
PublikacjaW pracy przedstwaiono przyczyny i efekty zmiany położenia ostrzy piły tarczowej. Opisana metoda pomiaru zachowania dynamicznego piły pozwala uzytkownikowi okreslic przyczyny drgań. Ponadto, może wskazać drogi efektywnej ich minimalizacji.
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Combinatorial-topological framework for the analysis of global dynamics
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Quantitative hyperbolicity estimates in one-dimensional dynamics
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1.21 Computation of Structure, Dynamics, and Thermodynamics of Proteins
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Dynamics study on single and multiple β-sheets
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The investigation of the effects of counterions in protein dynamics simulations
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Stochastic approach to the dynamics of marine floating object
PublikacjaAnalizowany jest ruch jednostki pływającej z uwzględnieniem w równaniach stochastycznych nieliniowości, występującej w wymuszeniach zewnętrznych działających na obiekt. Stochastyczne równania różniczkowe są zapisane dla sprzężonych ruchów symetrycznych.
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User authentication based on keystroke dynamics analysis
PublikacjaW pracy przedstawiono kilka metod, które można wykorzystać do uwierzytelniania użytkowników na podstawie rytmu pisania na klawiaturze. Dwie z opisanych metod wykorzystują miarę odległości zdefiniowaną do porównywania wpisywanych tekstów, natomiast trzecia analizuje parametry rozkładów cech wydobytych z wpisywanych tekstów. Algorytmy te zostały przetestowane na dwóch zbiorach danych. Ponadto oceniona została efektywność metody powstałej...
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Dynamics of the circular sawing machine spindle system
PublikacjaW pracy przedstawiono wyniki badań wpływu prędkości obrotowej na dynamikę układu wrzecionowego pilarki tarczowej. Czynnikami badanymi były bicie osiowe i promieniowe wrzeciona, które mierzono za pomocą czujników wiroprądowych na kierunku działania przekładni pasowej, a także na kierunku do niego prostopadłym. Przeprowadzone badania eksperymentalne wykazały, że wartość prędkości obrotowej wrzeciona oraz sposób przekazywania mocy...
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Wireless Network Selection: A Population Dynamics Approach
PublikacjaW artykule rozpatruje się środowisko wireless multihoming, gdzie terminal bezprzewodowy może w każdej chwili połączyć się z jedną z wielu dostępnych sieci bezprzewodowych. Zwrócono uwagę na rolę informacji zwrotnej z sieci powiadamiającej terminal o bieżącym stanie sieci. Zaproponowano trzy dynamiczne modele wyboru sieci, różniące się dostępem terminala do informacji zwrotnej dotyczących sieci, z którą nie jest aktualnie połączony.
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Thin-walled frames and grids - statics and dynamics
PublikacjaFrames and grids assembled with thin-walled beams of open cross-section are widely applied in various civil engineering and vehicle or machine structures. Static and dynamic analysis of theses structures may be carried out by means of different models, startingfrom the classical models made of beam elements undergoing the Kirchhoff assumptions to the FE discretization of whole frame into plane elements. The former model is very...
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Influence of IED Explosion on Lateral Dynamics of a Vehicle
PublikacjaThe paper describes field test results of heavy vehicle tire blow-outs. Both civilian and military vehicles are subjected to sudden loss of inflation pressure in one or more wheels, often accompanied by serious tire damage. Selected results related to the lateral dynamic of vehicle during and just after explosive tire destruction are reported
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Stochastic approach to the dynamics of a linear floating object
PublikacjaArtykuł stanowi prezentację metody różniczkowych równań stochastycznych w zastosowaniu do analizy dynamiki obiektów pływających. Analizowany jest ruch jednostki pływającej jako obiektu liniowego z uwzględnieniem w równaniach stochastycznych nieliniowości, występującej w wymuszeniach zewnętrznych działających na obiekt. Stochastyczne równania różniczkowe są zapisane dla sprzężonych ruchów symetrycznych.
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Billiard in a rotating half-plane: modeling and dynamics
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Hopping or Tunneling? Tailoring the Electron Transport Mechanisms through Hydrogen Bonding Geometry in the Boron-Doped Diamond Molecular Junctions
PublikacjaMechanisms of charge transport in molecular junctions involving hydrogen bonds are complex and remain mostly unclear. This study is focused on the elucidation of the electron transfer in a molecular device consisting of two boron-doped diamond interfaces bound with an aromatic linker and a hydrogen bonding surrogating molecule. The projected local density of states (PLODS) analysis coupled with transmission spectra and current−voltage...
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Synthesis, Molecular Structure, Anticancer Activity, and QSAR Study of N-(aryl/heteroaryl)-4-(1H-pyrrol-1-yl)Benzenesulfonamide Derivatives
PublikacjaA series of N-(aryl/heteroaryl)-4-(1H-pyrrol-1-yl)benzenesulfonamides were synthesized from 4-amino-N-(aryl/heteroaryl)benzenesulfonamides and 2,5-dimethoxytetrahydrofuran. All the synthesized compounds were evaluated for their anticancer activity on HeLa, HCT-116, and MCF-7 human tumor cell lines. Compound 28, bearing 8-quinolinyl moiety, exhibited the most potent anticancer activity against the HCT-116, MCF-7, and HeLa cell lines,...
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Fast surrogate-assisted simulation-driven design of compact microwave hybrid couplers
PublikacjaThis work presents a robust methodology for expedited simulation-driven design optimization of compact microwave hybrid couplers. The technique relies on problem decomposition, and a bot-tom–up design strategy, starting from the level of basic building blocks of the coupler, and finishing with a tuning procedure that exploits a fast surrogate model of the entire structure. The latter is constructed by cascading local response surface...
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Long-term hindcast simulation of sea ice in the Baltic Sea
Dane BadawczeThe data set contains the results of numerical modeling of sea ice over a period of 50 years (1958-2007) in the Baltic Sea. A long-term hindcast simulation was performed using a three-dimensional hydrodynamic model PM3D (Kowalewski and Kowalewska-Kalkowska, 2017), a new version of the M3D model (Kowalewski, 1997). A numerical dynamic-thermodynamic model...
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Improvements and new functionalities of UNRES server for coarse-grained modeling of protein structure, dynamics, and interactions
PublikacjaIn this paper we report the improvements and extensions of the UNRES server (https://unres-server.chem.ug.edu.pl) for physics-based simulations with the coarse-grained UNRES model of polypeptide chains. The improvements include the replacement of the old code with the recently optimized one and adding the recent scale-consistent variant of the UNRES force field, which performs better in the modeling of proteins with the β and the...