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Search results for: PROTEIN STRUCTURE PREDICTION, MULTISCALE MODELING, UNRES FORCE FIELD, FREE AND BIOINFORMATICS-ASSISTED MODELING, REPLICA-EXCHANGE MOLECULAR DYNAMICS
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Modeling of TiO2-Based Electron-Selective Contacts for Crystalline Silicon Solar Cells
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Modeling saturation of main magnetic circuit of cage induction motors in presence of eccentricity
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Modeling of a rock fall using the discrete element method and study of the seismic signal
PublicationMechanizm dużego spadającego bloku skalnego lub lawiny pozostaje nadal słabo rozpoznany zarówno w zakresie pęknięć jak i procesów propagacji. Jedynie ilościowe dane, które aktualnie są mierzone i uchwytne podczas spadania skały, zarejestrowane są jako sejsmiczne sygnały przez szereg sejsmografów. Właściwości sygnału (amplituda, trwanie, częstotliwość) są wyraźnie powiązane z cechami spadania (masa, wysokość spadania, odległość...
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Approaches to experiment based friction modeling: polynomial approximation versus ann approximation
PublicationBadano warunki (poziom wymuszeń), przy których następowało wzbudzenie drgań mechanicznych przy tarciu ślizgowym konforemnego skojarzenia próbek wykonanych z Al2O3 (płaskie czoło tulei obracającej się względem swojej osi - powierzchnia płaska). Uzyskane dane eksperymentalne wykorzystano następnie do zbudowania modeli - stosując aproksymację wielomianami albo sztuczną siecią neuronową (ANN).
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Modeling of hazards, consequences and risk for safety assessment of ships in damaged conditions in operation
PublicationPraca dotyczy problematyki związanej z modelowaniem zagrożeń, konsekwencji i ryzyka, w metodzie oceny bezpieczeństwa statków w stanie uszkodzonym. Metoda oparta jest na podejściu zorientowanym na ocenę zachowania się statku i ocenę ryzyka wypadku. Kolejne moduły metody dotyczą identyfikacji zagrożeń i scenariuszy wypadków oraz oceny i kontroli ryzyka. Ocenę ryzyka można przeprowadzić przy zastosowaniu elementów metodyki Przypadku...
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3D Modeling of Discontinuity in the Spatial Distribution of Apartment Prices Using Voronoi Diagrams
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Experimental Study and Finite Element Modeling of Reinforced Concrete Column Having an Opening
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Time Domain Modeling of Propeller Forces due to Ventilation in Static and Dynamic Conditions
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Modeling of selected transducer designs for optical pressure sensors using polarization interferometry
PublicationW artykule przedstawiono wyniki modelowania metodą Elementów Skończonych wybranych konstrukcji membran do zastosowań w interferometrycznych czujnikach ciśnienia. Omówiono zależność prametrów membran od kształtu membrany, jej wymiarów i zastosowanego materiału. Zakres odkształcen badanych membran jest niezbyt duży, co może pogarszać dokładność pomiaru czujników ciśnienia, w których będą one stosowane Omówiono kierunki dalszych...
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Attempt to modeling with FEM of the impact of initial oval shape of tube into creep process.
PublicationOpisano zasady modelowania metodą elementów skończonych zjawiska pełzania dla elementów typu rura oraz pokazano wynik próby modelowania za pomocą MES wpływu początkowej owalności rury na proces pełzania.
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Modeling of subarachnoid space width change caused by blood circulation in brain vessels
PublicationThe subarachnoid space is an anatomic space, lying in the central nervous system, between the arachnoid membrane and the pia mater. It is filled with cerebrospinal fluid, which protects and nourishes the brain. The pathological disorder of the subarachnoid space (i.e. increase or decrease of its width) a ects the nervous system. Therefore, it is important to diagnose the width changes of the subarachnoid space. One way to support...
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Modeling of Transient Photocurrent in Organic Semiconductors Incorporating the Annihilation of Excitons on Charge Carriers
PublicationThe role of the annihilation of excitons on charge carriers has been theoretically investigated in organic semiconductors. We have developed the numerical drift-diffusion model by incorporation terms which describe the annihilation process. The transient photocurrent has been calculated for different injection barrier heights, exciton mobilities, and annihilation rate constants. We have demonstrated that the annihilation has a...
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KOLMOGOROV EQUATION SOLUTION: MULTIPLE SCATTERING EXPANSION AND PHOTON STATISTICS EVOLUTION MODELING
PublicationWe consider a formulation of the Cauchy problem for the Kolmogorov equation which corresponds to a localized source of particles to be scattered by a medium with a given scattering amplitude density. The multiple scattering amplitudes are introduced and the corresponding series solution of the equation is constructed. We investigate the integral representation for the first series terms, its estimations and values of the photon...
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Evaluation of Multimedia Stream Processing Modeling Language from the Perspective of Cognitive Dimensions
PublicationW referacie zawarto opis zastosowania wymiarów poznawczych do oceny języka modelowania przetwarzania strumieni multimedialnych, nazwanego MSP-ML, w trakcie tworzenia tego języka. Poszczególne części referatu prezentują kontekst i motywacje oceny MSP-ML, metodę oceny, rezultaty oceny oraz porównanie rezultatów oceny z wynikami otrzymanymi za pomocą innych metod oceny języków modelowania wizualnego.
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Modeling of Composite Shells in 6-Parameter Nonlinear Theory with Drilling Degree of Freedom
PublicationWithin the framework of a 6-parameter nonlinear shell theory, with strain measures of Cosserat type, constitutive relations are proposed for thin elastic composite shells. The material law is expressed in terms of five engineering constants of classical anisotropic continuum plus an additional parameter accounting for drilling stiffness. The theory allows for unlimited displacements and rotations. A number of examples are presented...
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RENOVATION OF ARCHIVE AUDIO RECORDINGS USING SPARSE AUTOREGRESSIVE MODELING AND BIDIRECTIONAL PROCESSING
PublicationThe paper presents a new approach to elimination of broadband noise and impulsive disturbances from archive audio recordings. The proposed adaptive Kalman-like algorithm, based on a sparse autoregressive model of the audio signal, simultaneously detects noise pulses, interpolates the irrevocably distorted samples and performs signal smoothing. It is shown that bidirectional (forward-backward) processing of the archive signal improves...
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Modeling the effect of parasitic capacitances on the dead-time distortion in multilevel NPC inverters
PublicationA simple model is derived and verified for evaluating the effect of parasitic capacitances on the dead-time related voltage distortion in multilevel NPC voltage source inverters. The model permits well-defined and precise compensation of dead-time distortion, exhibiting meaningful improvement on compensation methods neglecting the effects of parasitic capacitances. A simple formula is given for evaluating the capacitances as serial/parallel...
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Modeling of pharmaceuticals mixtures toxicity with deviation ratio and best-fit functions models
PublicationThe present study deals with assessment of ecotoxicological parameters of 9 drugs (diclofenac (sodium salt), oxytetracycline hydrochloride, fluoxetine hydrochloride, chloramphenicol, ketoprofen, progesterone, estrone, androstenedione and gemfibrozil), present in the environmental compartments at specific concentration levels, and theirmutual combinations by couples against Microtox® and XenoScreen YES/YAS® bioassays. As the quantitative...
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Modeling of bearing capacity of footings on sand within stochastic micro-polar hypoplasticity.
PublicationAnalizowano numerycznie efekt wstępnego rozkładu wskaźnika porowatości na wytrzymałość i strefy ścinania w problemach fundamentów na piasku w skali modelowej. Obliczenia wykonano przy zastosowaniu stochastycznej metody elementów skończonych i mikropolarnego modelu hipoplastycznego. Wskaźnik porowatości miał formę skorelowanych pól stochastycznych. Dodatkowo obliczono efekt skali dla 3 różnych szerokości fundamentów.
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Perceptual and Motor Effects of Muscle Co-activation in a Force Production Task
PublicationWe tested several predictions of the theory of motor control with spatial referent coordinates related to effects of muscle coactivation on force production and perception. In particular, we predicted that subjects would produce unintentional force increase by finger flexors and be unaware of this force increase. Healthy subjects performed steady force production task in isometric conditions with visual feedback on the force level....
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Structure and properties comparison of poly(ether-urethane)s based on nonpetrochemical and petrochemical polyols obtained by solvent free two-step method
PublicationThe application of thermoplastic polyurethanes (TPU) is becoming more and more extensive, and the decreasing of used petrochemical monomers and reduction of energy for the polymerization and processing processes is getting increasingly important. In this paper, we confirmed the positive influence of high bio-based monomers contents (by replacing petrochemical polyol and glycol by bio-based counterparts) on processing and properties...
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A highly thermostable, homodimeric single-stranded DNA-binding protein from Deinococcus radiopugnans
PublicationWe report the identification and characterization of the single-stranded DNA-binding protein (SSB) from the mesophile and highly radiation-resistant Deinococcus radiopugnans (DrpSSB). PCR-derived DNA fragment containing the complete structural gene for DrpSSB protein was cloned and expressed in Escherichia coli. The gene consisting of an open reading frame of 900 nucleotides encodes a protein of 300 amino acids with a calculated...
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Ljung-Box test values of selected companies of the Warsaw Stock Exchange
Open Research DataThe following dataset includes the Warsaw Stock Exchange market analysis using the Ljung-Box test. Partial autocorrelations up to the 5th order were analyzed, because it will allow to observe the relationship within one week of stock exchange quotations. In the case of the WIG index, the 1st and 2nd order correlation turned out to be statistically significant....
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Molecular dynamics simulation and MM-PBSA analysis of Oxytricha nova TEBP ternary complex with ssDNA
PublicationPraca dotyczy badań metodami chemii obliczeniowej właściwości elektrostatycznych i termodynamicznych kompleksu telomerowego białka TEBP pochodzącego z organizmu Oxytricha z jednoniciowym telomerowym DNA (ssDNA).
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Early stages of condensation from the gaseous phase in a H2O-N2 system: a molecular dynamics study.
PublicationW pracy przedstawiono wyniki symulacji wczesnych etapów kondensacji z fazy gazowej w układzie xH2O (1-x)N2. Przeanalizowano całkowitą liczbę klastrów, średni rozmiar klastra i rozmiar klastra maksymalnego w funkcji czasu.
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Urban flash flood hazard identification and assessment applying geospatial techniques and hydrodynamic modeling; Erbil city case study, Kurdistan Region of Iraq
PublicationThis dissertation aims to investigate the factors behind flash flooding in Erbil's central district, located in the Kurdistan Region of Iraq, and develop a methodology for assessing flood hazards in the city, despite limited data accessibility. In this thesis, each factor was investigated, including analyzing extreme precipitation events in the last two decades, including their spatial and temporal distribution of rainfall, intensity,...
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Cache service for maps presentation in distributed information data exchange system
PublicationThe paper presents the proposition of caches implementation for map presentation in distributed information data exchange system. The concept of cache service is described in the context of distributed information data exchange system elements which control and present on maps positions and other identification data of vessels and other suspicious objects on the territorial sea, sea-coast and the internal sea-waters. The proposed...
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Analytical data on molecular umbrella: cispentacin and molecular umbrella: fluorescent probe conjugates
Open Research DataAnalytical data (NMR, MS, FTIR) for nine conjugates of molecular umbrella with cispentacin, Lys(Mca) or Nap-NH2. The conjugates have been rationally designed as potential antifungal agents. 1H NMR and 13C NMR spectra were obtained at 500 MHz Varian Unity Plus spectrometer and the deuterated solvents were used as internal locks. High-resolution mass...
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Dissociative ionization dynamics of dielectric gas C3F7CN
PublicationFluoronitrile C3F7CN is a promising candidate for the replacement of SF6 dielectric gas in high-voltage insulation. We present a combined experimental and theoretical study on its ionization dynamics probed in the 0-100 eV energy range. We exploited the total ion collection technique to determine the absolute ionization cross section, mass spectrometry to determine the fragment branching ratios and ab initio nonadiabatic molecular...
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Unusual structural properties of water within the hydration shell of hyperactive antifreeze protein
PublicationMany hypotheses can be encountered explaining the mechanism of action of antifreeze proteins. One widespread theory postulates that the similarity of structural properties of solvation water of antifreeze proteins to ice is crucial to the antifreeze activity of these agents. In order to investigate this problem, the structural properties of solvation water of the hyperactive antifreeze protein from Choristoneura fumiferana were...
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Advanced Potential Energy Surfaces for Molecular Simulation
PublicationAdvanced potential energy surfaces are defined as theoretical models that explicitly include many-body effects that transcend the standard fixed-charge, pairwise-additive paradigm typically used in molecular simulation. However, several factors relating to their software implementation have precluded their widespread use in condensed-phase simulations: the computational cost of the theoretical models, a paucity of approximate models...
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Homoclinics for singular strong force Lagrangian systems
PublicationWe study the existence of homoclinic solutions for a class of generalized Lagrangian systems in the plane, with a C1-smooth potential with a single well of infinite depth at a point ξ and a unique strict global maximum 0 at the origin.Under a strong force condition around the singular point ξ, via minimization of an action integral, we will prove the existence of at least two geometrically distinct homoclinic solutions.
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Directed pulse dynamics
PublicationIntroducing a projection method into a one-dimensional model of a pulse propagation in isotropic media, we derive and investigate a system of equation describing dynamics ultrashort pulses of opposite directions ofpropagation and ones with interaction of directed pulses with different polarization.
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Synthesis, Molecular Structure, Metabolic Stability and QSAR Studies of a Novel Series of Anticancer N-Acylbenzenesulfonamides
PublicationA series of novel N-acyl-4-chloro-5-methyl-2-(R1-methylthio)benzenesulfonamides 18–47 have been synthesized by the reaction of N-[4-chloro-5-methyl-2-(R1-methylthio) benzenesulfonyl]cyanamide potassium salts with appropriate carboxylic acids. Some of them showed anticancer activity toward the human cancer cell lines MCF-7, HCT-116 and HeLa, with the growth percentages (GPs) in the range from 7% to 46%. Quantitative structure-activity relationship...
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Łukasz Skarżyński dr hab. inż.
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Structure and paramagnetism in weakly correlated Y8Co5
PublicationWe report the basic physical properties of monoclinic Y8Co5 determined by means of magnetic susceptibility, electrical resistivity, and specific heat measurements. The crystal structure of Y8Co5 is monoclinic (P21/c) with lattice parameters a = 7.0582(6) Å, b = 7.2894(6) Å, c = 24.2234(19) Å, and β = 102.112(6)° as refined by using synchrotron powder x-ray diffraction data. The compound shows temperature independent paramagnetism...
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Rating Prediction with Contextual Conditional Preferences
PublicationExploiting contextual information is considered a good solution to improve the quality of recommendations, aiming at suggesting more relevant items for a specific context. On the other hand, recommender systems research still strive for solving the cold-start problem, namely where not enough information about users and their ratings is available. In this paper we propose a new rating prediction algorithm to face the cold-start...
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Molecular level interpretation of excess infrared spectroscopy
PublicationInfrared (IR) spectroscopy is an invaluable tool in studying intermolecular interactions in solvent mixtures. The deviation of the IR spectrum of a mixture from the spectra of its pure components is a sensitive measure of the non-ideality of solutions and the modulation of intermolecular interactions introduced by mutual influence of the components. Excess IR spectroscopy, based on the established notion of excess thermodynamic...
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Novel 2-alkythio-4-chloro-N-[imino(heteroaryl)methyl]benzenesulfonamide Derivatives: Synthesis, Molecular Structure, Anticancer Activity and Metabolic Stability
PublicationA series of novel 2-alkythio-4-chloro-N-[imino-(heteroaryl)methyl]benzenesulfonamide derivatives, 8–24, were synthesized in the reaction of the N-(benzenesulfonyl)cyanamide potassium salts 1–7 with the appropriate mercaptoheterocycles. All the synthesized compounds were evaluated for their anticancer activity in HeLa, HCT-116 and MCF-7 cell lines. The most promising compounds, 11–13, molecular hybrids containing benzenesulfonamide...
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Hyperosmolarity adversely impacts recombinant protein synthesis by Yarrowia lipolytica—molecular background revealed by quantitative proteomics
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EXCHANGE TRADED COMMODITIES AS A CATEGORY OF INNOVATIVE PRODUCTS ON EUROPEAN FINANCIAL MARKETS
PublicationThe article presents the main features of one category of innovative financial products – exchange traded commodities (ETCs) and results of the analysis of the European market for ETCs. ETCs are products listed and traded on the stock exchanges and they offer investors returns based on various assets (commodities or currencies). In contrast with the most widely recognized exchange traded funds (ETFs), ETCs are structured as debt...
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LF NMR spectroscopy analysis of water dynamics and texture of Gluten-Free bread with cricket powder during storage
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Paweł Możejko dr hab.
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Molecular biaxiality determines the helical structure – infrared measurements of the molecular order in the nematic twist-bend phase of difluoro terphenyl dimer
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Bifunctional catalyst based on molecular structure: Spherical mesoporous TiO2 and gCN for photocatalysis
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Crystal and molecular structure of lithium iodide complex of 13-membered azoxycrown ether
PublicationPublikacja zawiera uzupełniające informacje do znalezionej wcześniej korelacji między typem kationu, rozmiarem makrocyklu i cechami struktury krystalicznej kompleksów a selektywnością elektrod membranowych dotowanych odpowiednimi azo- lub azoksykoronami. Ustalono strukturę krystaliczną i molekularną kompleksu 13-członowej azoksykorony (L13-O) z jodkiem litu. Stechiometria kompleksu jest 1:1. Kryształ zbudowany jest z hydratowanych...
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Ontological Modeling for Contextual Data Describing Signals Obtained from Electrodermal Activity for Emotion Recognition and Analysis
PublicationMost of the research in the field of emotion recognition is based on datasets that contain data obtained during affective computing experiments. However, each dataset is described by different metadata, stored in various structures and formats. This research can be counted among those whose aim is to provide a structural and semantic pattern for affective computing datasets, which is an important step to solve the problem of data...
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THE ART OF VIRTUAL INFORMATION EXCHANGE AND ITS INFLUENCE ON REAL CITY SPACE
PublicationThe paper investigates the impact of the new genres of contemporary public art based on the virtual information exchange in real spaces of the cities. On the basis of theoretical approaches, trans-disciplinary surveys and case studies, the paper focuses on the art that not only relies on the technological support but also refers to the new public sphere, where people are co-creators of the art object giving their personal input...
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Database for integration of information in distributed data exchange system elements of Border Guard
PublicationThe paper presents the database solution for integration of information in distributed data exchange system elements of the Polish Border Guard. The proposed database solution is described in the context of data exchange system elements which control position and store identification data of vessels (fishing, sports and sailing boats) and other suspicious objects on the territorial sea, sea-coast and the internal sea-waters controlled...
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Journal of Defense Modeling and Simulation-Applications Methodology Technology-JDMS
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