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Wyniki wyszukiwania dla: PROTEIN-STRUCTURE MODELING, COARSE GRAINING, UNRES MODEL OF POLYPEPTIDE CHAINS, MOLECULAR DYNAMICS, DATA-ASSISTED SIMULATIONS
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FDTD Simulations on Disjoint Domains with the Use of Discrete Green's Function Diakoptics
PublikacjaA discrete Green's function (DGF) approach to couple disjoint domains in the finite-difference time-domain (FDTD) grid is developed. In this method, total-field/scattered-field (TFSF) FDTD domains are associated with simulated objects whereas the interaction between them is modeled with the use of the DGF propagator. Hence, source and scatterer are simulated in separate domains and updating of vacuum cells, being of little interest,...
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Special Issue "Applications of Finite Element Modeling for Mechanical and Mechatronic Systems"
PublikacjaNumerical modeling is very important in today's engineering because, among other things, it reduces the costs associated with prototyping or predicting the occurrence of potentially dangerous situations during operation in certain defined conditions. Different methods have so far been used to implement the real structure into the numerical version. The most popular have been variations of the finite element method (FEM). The aim...
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Reduced-Cost Two-Level Surrogate Antenna Modeling using Domain Confinement and Response Features
PublikacjaElectromagnetic (EM) simulation tools have become indispensable in the design of contemporary antennas. Still, the major setback of EM-driven design is the associated computational overhead. This is because a single full-wave simulation may take from dozens of seconds up to several hours, thus, the cost of solving design tasks that involve multiple EM analyses may turn unmanageable. This is where faster system representations (surrogates)...
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Cost-Efficient Two-Level Modeling of Microwave Passives Using Feature-Based Surrogates and Domain Confinement
PublikacjaA variety of surrogate modelling techniques has been utilized in high-frequency design over the last two decades. Yet, the curse of dimensionality still poses a serious challenge in setting up re-liable design-ready surrogates of modern microwave components. The difficulty of the model-ing task is only aggravated by nonlinearity of circuit responses. Consequently, constructing a practically usable surrogate model, valid across...
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Propagation Path Loss Modeling in Container Terminal Environment
PublikacjaThis paper describes novel method of path loss modeling for radio communication channels in container port area. Multi-variate empirical model is presented, based on multidimensional regression analysis of real path loss measurements from container terminal environment. The measurement instruments used in propagation studies in port area are also described.
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Novel 2-(2-alkylthiobenzenesulfonyl)-3-(phenylprop-2-ynylideneamino)guanidine derivatives as potent anticancer agents – Synthesis, molecular structure, QSAR studies and metabolic stability
PublikacjaA series of new 2-(2-alkylthiobenzenesulfonyl)-3-(phenylprop-2-ynylideneamino)guanidine derivatives have been synthesized and evaluated in vitro by MTT assays for their antiproliferative activity against cell lines of colon cancer HCT-116, cervical cancer HeLa and breast cancer MCF-7. The obtained results indicated that these compounds display prominent cytotoxic effect. The best anticancer properties have been observed for derivatives...
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Towards the Application of Structure-Property Relationship Modeling in Materials Science: Predicting the Seebeck Coefficient for Ionic Liquid/Redox Couple Systems
PublikacjaThis work focuses on determining the influence of both ionic liquid (IL) type and redox couple concentration on Seebeck coefficient values of such a system. The quantitative structure property relationship (QSPR) and read-across techniques are proposed as methods to identify structural features of ILs (mixed with LiI/I2 redox couple), which have the most influence on the Seebeck coefficient (Se) values of the system. ILs consisting...
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Hydrodynamic reanalysis of sea level in the Baltic Sea using the PM3D model
Dane BadawczeThe data set contains the results of numerical modelling of sea level fluctuations in the Baltic Sea in the Baltic Sea since 1998. A long-term reanalysis was performed using a three-dimensional hydrodynamic model PM3D (Kowalewski and Kowalewska-Kalkowska, 2017), a new version of the M3D model (Kowalewski, 1997).
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Expression of goose parvovirus whole VP3 protein and its epitopes in Escherichia coli cells
PublikacjaThe aim of this study was the expression of goose parvovirus capsid protein (VP3) and its epitopes in Escherichia coli cells. Expression of the whole VP3 protein provided an insufficient amount of protein. In contrast, the expression of two VP3 epitopes (VP3ep4, VP3ep6) in E. coli, resulted in very high expression levels. This may suggest that smaller parts of the GPV antigenic determinants are more efficiently expressed than the...
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Four Degree-of-Freedom Hydrodynamic Maneuvering Model of a Small Azipod-Actuated Ship With Application to Onboard Decision Support Systems
PublikacjaThe main contribution of this paper is a numerical ship motion model of NTNU’s research vessel Gunnerus, capturing the surge, sway, roll, and yaw dynamics when sailing in uniform and steady currents. The model utilizes a crossflow drag formulation for the transverse viscous loads, and it includes a nonlinear formulation for the propulsion and steering loads provided by two azipod thrusters. A wide range of experimental data obtained...
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Directed electromagnetic pulse dynamics: projecting operators method
PublikacjaIn this article, we consider a one-dimensional model of electromagnetic pulse propagation in isotropic media, takinginto account a nonlinearity of the third order. We introduce a method for Maxwell's equation transformation on thebasis of a complete set of projecting operators. The operators correspond to wave dispersion branches including thedirection of propagation. As the simplest result of applying the method, we derive a system...
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The experimental evaluation and modeling of SBR removing nutrients under varied aeration conditions
PublikacjaSequencing batch reactors (SBR) are mainly characterized by sequential process phases of fill, react, settle, decant and idle periods that allow considerable flexibility in the design and operation in different conditions. This flexibility and the unique features of SBRs used to wastewater treatment by activated sludge systems operated in laboratory scale, allow not only conducting experiments for the standard conditions but also...
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The generalized Suzuki model of the multipath fading channel
Dane BadawczeThe dataset contains the results of simulations that are part of the research on modelling the multipath fading in the communication channel. The generalized Suzuki fading envelope is generated using the Monte-Carlo simulation (MCS) in the LabVIEW programming environment.
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Towards an efficient multi-stage Riemann solver for nuclear physics simulations
PublikacjaRelativistic numerical hydrodynamics is an important tool in high energy nuclear science. However, such simulations are extremely demanding in terms of computing power. This paper focuses on improving the speed of solving the Riemann problem with the MUSTA-FORCE algorithm by employing the CUDA parallel programming model. We also propose a new approach to 3D finite difference algorithms, which employ a GPU that uses surface memory....
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Fast bubble dynamics and sizing
PublikacjaSingle bubble sizing is usually performed by measuring the resonant bubble response using the Dual Frequency Ultrasound Method. However, in practice, the use of millisecond-duration chirp-like waves yields nonlinear distortions of the bubble oscillations. In comparison with the resonant curve obtained under harmonic excitation, it was observed that the bubble dynamic response shifted by up to 20 percent of the resonant frequency...
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Mechanisms positioned in a neighbourhood of their singular positions - velocity amplification in the electromagnetic damping. Part 1 - Background of the mechanical structure modeling
PublikacjaW pracy przedstawiono metodę modelowania dynamiki drgającego hybrydowego układu mechanicznego złożonego z odkształcalnego podukładu ciągłego oraz z połączonego z nim mechanizmu. U układzie pojawiają się drgania części odkształcalnej. By je wytłumić, ich energia zamieniana jest w energię elektryczną (za pomocą prądnicy prądu stałego) i rozpraszana na oporności obecnej w układzie elektrycznym. Aby przyśpieszyć tłumienie, wprowadzony...
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How digital technology affects working conditions in globally fragmented production chains: Evidence from Europe
PublikacjaThis paper uses a sample of over 9 million workers from 22 European countries to study the intertwined relationship between digital technology, cross-border production links and working conditions. We compare the social consequences of technological change exhibited by three types of innovation: computerisation (software), automation (robots) and artificial intelligence (AI). To fully quantify work-related wellbeing, we propose...
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Arginine-, d-arginine-vasopressin, and their inverso analogues in micellar and liposomic models of cell membrane: CD, NMR, and molecular dynamics studies
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Modeling organic nitrogen conversions in activated sludge bioreactors
PublikacjaFor biological nutrient removal (BNR) systems designed to maximize nitrogen removal, the effluent total nitrogen (TN) concentration may range from 2.0 to 4.0 g N/m3 with about 25-50% in the form of organic nitrogen (ON). In this study, current approaches to modeling organic N conversions (separate processes vs. constant contents of organic fractions) were compared. A new conceptual model of ON conversions was developed and combined...
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Data quality assurance - 2023
Kursy OnlineData quality assurance / Zapewnianie jakości danych 2023 Prowadzący: Andrzej Wardziński Wykład: od 13 marca, poniedziałki 13:15 sala NE Audytorium 2 Projekt w drugiej połowie semestru Kod dostępu do przedmiotu w eNauczanie będzie przekazany podczas pierwszego wykładu
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Data Analysis 2023/24
Kursy OnlineData Analysisdr inż. Karol Flisikowski, prof. PG - winter semester 2023/24
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Low-Molecular-Weight Aldehyde Inhibitors of Cathepsin G
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Synthesis, structure, DNA binding and anticancer activity of mixed ligand ruthenium(II) complex
PublikacjaIn order to obtain a potential chemotherapeutic which is not affected on the normal BALB/3T3 cell line, a new arene ruthenium(II) complex {[RuCl(L1)(η6-p-cymene)]PF6}2 · H2O has been synthesized by a direct reaction of precursor, [{(η6-p-cymene)Ru(μ-Cl)}2Cl2], with N,N-chelating ligand (L1 - 2,2′-bis(4,5-dimethylimidazole). The compound has been fully characterized by elemental analysis, X-ray diffraction, IR, UV–Vis and 1H, 13C...
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The dynamics of the total output of the fishery sector: The case of Indonesia
PublikacjaThe purpose of this study is to analyze the dynamics of the total output of the Indonesian fishery industry when the changes of the final demand occur. This study employs a demand-pull Input-Output (IO) quantity model, one of the calculation tools in the IO analysis, as an analysis instrument. Two conditions are noticed in calculation and analysis parts, namely (1) “whole sector change”, and (2) “pure change”. An initial period...
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Toxoplasma gondii Recombinant antigen AMA1: Diagnostic Utility of Protein Fragments for the Detection of IgG and IgM Antibodies
PublikacjaToxoplasma gondii is an important zoonotic protozoan that infects a wide variety of vertebrates as intermediate hosts. For this reason, the diagnosis of this disease is very important and requires continuous improvement. One possibility is to use recombinant antigens in serological tests. Apical membrane antigen 1 (AMA1), a protein located in specific secretory organelles (micronemes) of T. gondii, is very interesting in regard...
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Performance‐driven modeling of compact couplers in restricted domains
PublikacjaFast surrogate models can play an important role in reducing the cost of EM-driven design closure of miniaturized microwave components. Unfortunately, construction of such models is challenging due to curse of dimensionality and wide range of geometry parameters that need to be included in order to make it practically useful. In this letter, a novel approach to design-oriented modeling of compact couplers is presented. Our method...
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Nested Kriging with Variable Domain Thickness for Rapid Surrogate Modeling and Design Optimization of Antennas
PublikacjaDesign of modern antennas faces numerous difficulties, partially rooted in stringent specifications imposed on both electrical and field characteristics, demands concerning various functionalities (circular polarization, pattern diversity, band-notch operation), but also constraints imposed upon the physical size of the radiators. Conducting the design process at the level of full-wave electromagnetic (EM) simulations, otherwise...
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On Reduced-Cost Design-Oriented Constrained Surrogate Modeling of Antenna Structures
PublikacjaDesign of contemporary antenna structures heavily relies on full-wave electromagnetic (EM) simulation models. Such models are essential to ensure reliability of evaluating antenna characteristics, yet, they are computationally expensive and therefore unsuitable for handling tasks that require multiple analyses, e.g., parametric optimization. The cost issue can be alleviated by using fast surrogate models. Conventional data-driven...
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Prediction of protein structure using a knowledge-based off-lattice united-residue force field and global optimization methods
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Data Mining (for Data Engineering) - Nowy
Kursy Online -
Nonlinear planar modeling of massive taut strings travelled by a force-driven point-mass
PublikacjaThe planar response of horizontal massive taut strings, travelled by a heavy point-mass, either driven by an assigned force, or moving with an assigned law, is studied. A kinematically exact model is derived for the free boundary problem via a variational approach, accounting for the singularity in the slope of the deflected string. Reactive forces exchanged between the point-mass and the string are taken into account via Lagrange...
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Excited-state proton transfer and geminate recombination in the molecular cage of β-cyclodextrin
PublikacjaExcited-state proton transfer and geminate recombination in aqueous heptakis(2,6-di-O-methyl)-β-cyclodextrin have been compared with those in water by monitoring the photoinduced prototropic tautomerization of 6-hydroxyquinoline, which occurs via forming anionic intermediate. Enol deprotonation decelerates by 18 times whereas its reverse process accelerates slightly with encapsulation. The imine protonation of the intermediate...
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Discrete-Element bonded-particle Sea Ice model DESIgn, version 1.3a – model description and implementation
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Mass spectrometry based identification of geometric isomers during metabolic stability study of a new cytotoxic sulfonamide derivatives supported by quantitative structure-retention relationships
PublikacjaA set of 15 new sulphonamide derivatives, presenting antitumor activity have been subjected to a metabolic stability study. The results showed that besides products of biotransformation, some additional peaks occurred in chromatograms. Tandem mass spectrometry revealed the same mass and fragmentation pathway, suggesting that geometric isomerization occurred. Thus, to support this hypothesis, quantitative structure-retention relationships...
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Uncertainty Quantification in Experimental Structural Dynamics Identification of Composite Material Structures
PublikacjaComposite materials are widely used in manufacture of aerospace and wind energy structural components. These load carrying structures are subjected to dynamic time-varying loading conditions. Robust structural dynamics identification procedure impose tight constraints on the quality of modal models estimates obtained from vibration experiments. Modal testing results are influenced by numerous factors introducing uncertainty to...
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Effect of aggregate structure on fracture process in concrete using 2D lattice model
PublikacjaArtykuł przedstawia symulacje rys w betonie przy zastosowaniu nowego modelu siatkowego. Zbadano wpływ rozkładu i wielkości kruszywa oraz wpływ strefy kontaktu na nośność i propagacje rys. Obliczenia były dwuwymiarowe.
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Shallow Water Equations as a Mathematical Model of Whitewater Course Hydrodynamics
PublikacjaPredicting the positions of local hydraulic phenomena, as well as accurately esti-mating the depth and velocity of the water flow are necessary to correctly config-ure a whitewater canoeing course. Currently, a laboratory and full 3D CFD model-ing are typically used in the design process to meet these needs. The article points to another possibility which can be useful at the preliminary stage of the design. The authors show that...
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The assessment of metrological properties of segmental orifice based on simulations and experiments
PublikacjaSegmental orifices are often used to measure flows of heterogeneous mixtures, especially in flow meters in the power industry, for example. The orifice (with module m= 0.25) was installed in a stainless-steel pipe with internal diameter of 50 mm, placed in a hydraulic water system. The research was performed for Reynolds numbers ranging from 9,000 to 17,000. The flow characteristics of this orifice obtained based on simulation...
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Toolchain Modeling: Comprehensive Engineering Plans for Industry 4.0
PublikacjaThe fourth industrial revolution (Industry 4.0) elevates the complexity and autonomy of industrial systems and engineering environments to levels not seen before. The novel challenges involve not only the software running on the partaking autonomous devices, but also architectural considerations and the technological infrastructure around the entire engineering process. In this paper, complementing the trends in industrial systems...
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Proteolysis of whey protein isolates in nanoemulsion systems: impact of nanoemulsification and additional synthetic emulsifiers
PublikacjaNanoemulsions are currently of interest in the functional food sector because their small droplet size (100–500 nm) provides a number of potential advantages over conventional emulsions. This study concerned the behavior of nanoemulsions stabilized with whey proteins and two synthetic emulsifiers (Tween 80 and Croduret), and exposed to conditions simulating the human upper gastrointestinal tract. In particular, the effect of synthetic...
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Energy Consumption Modeling in SPMD and DAC Applications
PublikacjaIn this chapter, we show a study of energy consumption during execution of SPMD and DAC application – the same applications which time of execution we modeled in the previous two chapters. We measured an average power usage at a single node of the GALERA+ cluster during application execution and then we modeled the total energy consumption by the application. Next we simulated the applications using MERPSYS and we compared the...
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The Weibull model of the multipath fading channel
Dane BadawczeThe dataset contains the results of simulations that are part of the research on modelling the multipath fading in the communication channel. The Weibull fading envelope is generated using the Monte-Carlo simulation (MCS) in the LabVIEW programming environment.
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Results of modeling of pharmaceuticals mixtures toxicity with deviation ratio and best-fit functions models using Saccharomyces cerevisiae yeast as model organism
Dane BadawczeThe research was concerned with verifying the impact of binary mixtures of nine pharmaceuticals against a selected organism, i.e., the yeast Saccharomyces cerevisiae. S cerevisiae is used as a model organism in the monitoring of endocrine disruptors in environmental and reference samples in Xenometrix® systems - XenoScreen®. Tested pharmaceuticals,...
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An interactive system for remote modeling and design validation of hybrid photovoltaic systems
PublikacjaIn the paper a multi-functional demonstrator of the interactive system designed to modeling, monitoring and validation of hybrid photovoltaic systems assisted by fuel cells and thermoelectric generators is presented. The purpose of this paper is to report the system solution expressed in the form of a block diagram. Technical parameters of demonstrator components such as: silicon photovoltaic modules, fuel cells, thermoelectric...
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Reliable computationally-efficient behavioral modeling of microwave passives using deep learning surrogates in confined domains
PublikacjaThe importance of surrogate modeling techniques has been steadily growing over the recent years in high-frequency electronics, including microwave engineering. Fast metamodels are employed to speedup design processes, especially those conducted at the level of full-wave electromagnetic (EM) simulations. The surrogates enable massive system evaluations at nearly EM accuracy and negligible costs, which is invaluable in parameter...
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Grand Challenges on the Theory of Modeling and Simulation
PublikacjaModeling & Simulation (M&S) is used in many different fields and has made many significant contributions. As a field in its own right, there have been many advances in methodologies and technologies. In 2002 a workshop was held in Dagstuhl, Germany, to reflect on the grand challenges facing M&S. Ten years on, a series of M& S Grand Challenge activities are marking a decade of progress and are providing an opportunity to reflect...
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Hydrodynamic reanalysis of currents in the Baltic Sea using the PM3D model
Dane BadawczeThe dataset contains the results of numerical modeling of currents in the Baltic Sea since 1998. A long-term reanalysis was performed using a three-dimensional hydrodynamic model PM3D (Kowalewski and Kowalewska-Kalkowska, 2017), a new version of the M3D model (Kowalewski, 1997).
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Structure and computationally-efficient simulation-driven design of compact UWB monopole antenna
PublikacjaIn this letter, a structure of a small ultra-wideband (UWB) monopole antenna, its design optimization procedure as well as experimental validation are presented. According to our approach, antenna compactness is achieved by means of a meander line for current path enlargement as well as the two parameterized slits providing additional degrees of freedom that help to ensure good impedance matching. For the sake of reliability, the...
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Modeling lubricant flow between thrust-bearing pads
PublikacjaInlet temperature is one of the main inputs in all models for the analysis of fluid film bearing performance. At the same time, inlettemperature distribution and also oil velocity distribution at the inlet are the result of flow phenomena in the gap between the bearingpads. These phenomena are complex and in many cases further affected by any special arrangements of forced oil supply to the gapbetween pads. The reason for such...
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Experimental investigations and simulations of the microturbine unit with permanent magnet generator
PublikacjaIn dispersed power generation, low power devices are used for local combined generating of heat end electric power. There are developing concepts of micropower plants with electric generators driven by steam or gas microturbines. The paper presents the results of an experimental investigations of the microturbine set consists of the turbine with partial admission, permanent magnet generator and three phase AC-to-DC rectifier. The...