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Search results for: PROTEIN-STRUCTURE MODELING, COARSE GRAINING, UNRES MODEL OF POLYPEPTIDE CHAINS, MOLECULAR DYNAMICS, DATA-ASSISTED SIMULATIONS
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Reduced-Cost Two-Level Surrogate Antenna Modeling using Domain Confinement and Response Features
PublicationElectromagnetic (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
PublicationA 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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Dynamic model of nuclear power plant turbine
PublicationThe paper presents the dynamic multivariable model of Nuclear Power Plant steam turbine. Nature of the processes occurring in a steam turbine causes a task of modeling it very difficult, especially when this model is intended to be used for on-line optimal process control (model based) over wide range of operating conditions caused by changing power demand. Particular property of developed model is that it enables calculations...
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Directed electromagnetic pulse dynamics: projecting operators method
PublicationIn 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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Propagation Path Loss Modeling in Container Terminal Environment
PublicationThis 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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Application of advanced CFD simulations in seakeeping analysis of ships (case study)
PublicationThe novel design process of many types of ships needs estimation of seakeeping properties. Especially ships like Offshore Supply Vessels, Wind Farm Support Vessels, Research Vessels, ferries, military vessels, rescue vessels require extended analysis of ship behavior on rough sea. The main reason for improving ships operability in different sea conditions is need of rising efficiency of propulsion system, reducing hull added resistance,...
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Verification of geotechnical numerical simulations by model tests using PIV technique. Part II Numerical Simulation
PublicationPrzedstawiono zakres i wyniki symulacji numerycznych stateczności fundamentów bezpośrednich posadowionych w sąsiedztwie kątowych ścian oporowych. Wyniki symulacji numerycznych zweryfikowano na podstawie wyników badań modelowych z uwzględnieniem techniki PIV przedstawionych w części I niniejszego artykułu. W obliczeniach numerycznych wykorzystano trzy kryteria wytrzymałości gruntu na ścinanie: Coulomba - Mohra, Matsuoki - Nokaiego...
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Hydrodynamic reanalysis of sea level in the Baltic Sea using the PM3D model
Open Research DataThe 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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Fast bubble dynamics and sizing
PublicationSingle 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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Towards the Application of Structure-Property Relationship Modeling in Materials Science: Predicting the Seebeck Coefficient for Ionic Liquid/Redox Couple Systems
PublicationThis 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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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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The generalized Suzuki model of the multipath fading channel
Open Research DataThe 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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Four Degree-of-Freedom Hydrodynamic Maneuvering Model of a Small Azipod-Actuated Ship With Application to Onboard Decision Support Systems
PublicationThe 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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How digital technology affects working conditions in globally fragmented production chains: Evidence from Europe
PublicationThis 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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Low-Molecular-Weight Aldehyde Inhibitors of Cathepsin G
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The experimental evaluation and modeling of SBR removing nutrients under varied aeration conditions
PublicationSequencing 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 dynamics of the total output of the fishery sector: The case of Indonesia
PublicationThe 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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Data quality assurance - 2023
e-Learning CoursesData 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
e-Learning CoursesData Analysisdr inż. Karol Flisikowski, prof. PG - winter semester 2023/24
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Toxoplasma gondii Recombinant antigen AMA1: Diagnostic Utility of Protein Fragments for the Detection of IgG and IgM Antibodies
PublicationToxoplasma 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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Modeling the Networks - ed. 2021/2022
e-Learning CoursesThe goal of this course is to present optimization problems for road networks, where the road network is a set of n distinct lines, or n distinct (open or closed) line segments, in the plane, such that their union is a connected region.
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Modeling Methodologies for Environment 22/23
e-Learning CoursesZrozumienie procesów które mają wpływ na migrację i przemiany zanieczyszczeń w środowisku (ze szczególnym uwzględnieniem wód powierzchniowych). Zajęcia dotyczą podstaw i zasad budowy modeli jakości wody oraz służą pokazaniu jak te modele mogą być wykorzystywane do rozwiązywania problemów w inżynierii środowiska.
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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
PublicationW 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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Synthesis, structure, DNA binding and anticancer activity of mixed ligand ruthenium(II) complex
PublicationIn 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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Excited-state proton transfer and geminate recombination in the molecular cage of β-cyclodextrin
PublicationExcited-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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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
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Biotransformation of Modified Benzylisoquinoline Alkaloids: Boldine and Berberine and In Silico Molecular Docking Studies of Metabolites on Telomerase and Human Protein Tyrosine Phosphatase 1B
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Modeling organic nitrogen conversions in activated sludge bioreactors
PublicationFor 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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Uncertainty Quantification in Experimental Structural Dynamics Identification of Composite Material Structures
PublicationComposite 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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Proteolysis of whey protein isolates in nanoemulsion systems: impact of nanoemulsification and additional synthetic emulsifiers
PublicationNanoemulsions 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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Nested Kriging with Variable Domain Thickness for Rapid Surrogate Modeling and Design Optimization of Antennas
PublicationDesign 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
PublicationDesign 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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Performance‐driven modeling of compact couplers in restricted domains
PublicationFast 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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Nonlinear planar modeling of massive taut strings travelled by a force-driven point-mass
PublicationThe 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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Mass spectrometry based identification of geometric isomers during metabolic stability study of a new cytotoxic sulfonamide derivatives supported by quantitative structure-retention relationships
PublicationA 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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Discrete-Element bonded-particle Sea Ice model DESIgn, version 1.3a – model description and implementation
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Structure and Environment
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From flow to jamming: Lattice Gas Automaton simulations in granular materials
PublicationWe introduce the first extension of a Lattice Gas Automaton (LGA) model to accurately replicate observed emergent phenomena in granular materials with a special focus on previously unexplored jamming transitions by incorporating gravitational effects, energy dissipation in particle collisions, and wall friction. We successfully reproduce flow rate evolution, density wave formation, and jamming transition observed in experiments....
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The Weibull model of the multipath fading channel
Open Research DataThe 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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FDTD Simulations on Disjoint Domains with the Use of Discrete Green's Function Diakoptics
PublicationA 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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Results of modeling of pharmaceuticals mixtures toxicity with deviation ratio and best-fit functions models using Saccharomyces cerevisiae yeast as model organism
Open Research DataThe 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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Shallow Water Equations as a Mathematical Model of Whitewater Course Hydrodynamics
PublicationPredicting 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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Toolchain Modeling: Comprehensive Engineering Plans for Industry 4.0
PublicationThe 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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Effect of aggregate structure on fracture process in concrete using 2D lattice model
PublicationArtykuł 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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Hydrodynamic reanalysis of currents in the Baltic Sea using the PM3D model
Open Research DataThe 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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Energy Consumption Modeling in SPMD and DAC Applications
PublicationIn 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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Structure and computationally-efficient simulation-driven design of compact UWB monopole antenna
PublicationIn 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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An interactive system for remote modeling and design validation of hybrid photovoltaic systems
PublicationIn 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
PublicationThe 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...