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Computational methods for calculation of binding free energy for ligand-receptor complexes
PublikacjaAccurate description of the molecular complexes energetic influence is required for understanding of many biological functions carried out by proteins. Therefore, estimation of binding free energy for ligand-receptor complexes is of highest importance for structure-based ligand design and drug discovery approaches.Experimental methods of determination of difference in Gibbs'es free energy have many limitations. Thus, computational...
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Structure of liquid gold from tight-binding driven molecular-dynamics
PublikacjaPraca przedstawia wyniki symulacji ciekłego złota w nadkomórce periodycznej przy użyciu stworzonego przez autorów programu komputerowego, za pomocą połączonych metod dynamiki molekularnej (MD) i ciasnego wiązania (TB). Omówiono strukturę tak symulowanej cieczy, porównując ją z dostępnymi danymi doświadczalnymi oraz wynikami innych symulacji, pod kątem radialnej i kątowej funkcji rozkładu i elektronowej gęstości stanów.A tight-binding...
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Vibration surveilance during milling of flexible details with a use of the optimal control
PublikacjaPraca dotyczy nadzorowania drgań podczas często obserwowanego w przypadku nowoczesnych procesów obróbkowych frezowania przedmiotów podatnych smukłymi narzędziami. Sformułowano: macierzowe równanie dynamiki, energetyczny wskaźnik jakości i optymalny sygnał sterujący we współrzędnych hybrydowych. Przeprowadzono symulacje komputerowe procesu frezowania dla różnych parametrów modelu obliczeniowego i rożnych ścieżek narzędzia. Zaproponowano...
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Mechatronic design for the high speed milling surveillance of the complex and flexible details
PublikacjaW pracy przedstawiono mechatroniczny system tworzenia mapy optymalnych prędkości obrotowych wrzeciona. W trakcie frezowania szybkościowego przedmiotów podatnych mogą wystąpić drgania samowzbudne typu chatter. Używana zazwyczaj procedura ustawiania wymaganej prędkości obrotowej wrzeciona metodą prób i błędów, w wielu przypadkach nie jest zalecana. Przedstawiona procedura nadzorowania może doprowadzić do uniknięcia ryzyka wystąpienia...
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Making digital TV smarter: capturing and resusing experience in digital TV
PublikacjaZaproponowano inteligentny system wspomagania funkcjonowania telewizji cyfrowej opraty na decyzyjnym DNA oraz formalizacji wiedzy w postaci zbioru doswiadczen.
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Inspection of protective linings using microwave spectroscopy combined with chemometric methods
PublikacjaOpisano nowa niedestrukcyjna metodę kontroli jakości nowych wykładzin ochronnych na podłożu metalowym oraz oceny ich stanu w trakcie eksploatacji przy zastosowaniu spektroskopii mikrofalowej w szerokim zakresie częstotliwości od 6,5 do 13 GHz. Uzyskane dane pomiarowe dodane zostały obróbce chemometrycznej w celu redukcji ilości danych doświadczalnych i wizualizacji rezultatów. Przedstawiono podstawy teoretyczne metody oraz wyniki...
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Possible uses of crisis situation aiding system in virtual world simulation
PublikacjaMany of the real world crisis situations like spreading fire, hostile units attack, flood, and etc. are commonly used in computer games where a simulation of extensive virtual world is crucial. This paper presents some ideas for possible uses of existing crisis situation aiding system in such environments. Moreover it shows how this kind of system can be taught during subsequent games with a large number of players.
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Mersenne Number Finding and Collatz Hypothesis Verification in the Comcute Grid System
PublikacjaIn this chapter, some mathematic applications have been described to test scalability of the Comcute grid system. Especially, a verification of the Collatz hypothesis and finding Mersenne numbers were applied to prove the scalability and high performance of this grid system. Results were compared with outcomes obtained by the other grid systems.
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Missing Verification of Source Data in Hypertension Research: The HYGIA PROJECT in Perspective
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Vibration Surveillance System with Variable Stiffness Holder for Milling Flexible Details
PublikacjaEfficient milling of the flexible details (i.e. rotor blades, thin-walled elements) using slender ball-end tools is a difficult task due to possibility of vibration occurrence. Because of the existence of certain conditions (small depths of cutting, regeneration phenomena), cutting process may lose stability and self-excited chatter vibration may appear. Frequency of the chatter vibration is close to dominant natural frequency...
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Possible uses of crisis situation aiding system in virtual world simulation
PublikacjaMany of the real world crisis situations like spreading fire, hostile units attack, flood, and etc. are commonly used in computer games where a simulation of extensive virtual world is crucial. This paper presents some ideas for possible uses of existing crisis situation aiding system in such environments. Moreover, it shows how this kind of system can be taught during subsequent games with a large number of players. As an example...
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Analysis of the applicability of laser scanning to making an inventory of swimming pool facilities
Publikacja3D scanning can be used in many branches of economy, e.g. reverse and prototype engineering, industrial design, quality control, pros-thetics, orthodontics, archiving of historic objects and archeological findings, examination of a scene of crime, making films and comput-er games. The technology of terrestrial laser scanning has a bright fu-ture as we are living in the time of blooming measurement tech-niques, which can provide...
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Cognitive memory for intelligent systems of decision-making, based on human psychology
PublikacjaA model of memory, which allows to expand the functionality of autonomous decision-making systems for robotic and human-system-interface purposes, is discussed. The model provides functions and features which make the prospective robotic and interfacing systems more human-like as well as more efficient in solving interactive issues.
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Multi-criterion decision making in distributed systems by quantum evolutionary algorithms
PublikacjaDecision making by the AQMEA (Adaptive Quantum-based Multi-criterion Evolutionary Algorithm) has been considered for distributed computer systems. AQMEA has been extended by a chromosome representation with the registry of the smallest units of quantum information. Evolutionary computing with Q-bit chromosomes has been proofed to characterize by the enhanced population diversity than other representations, since individuals represent...
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Gaining knowledge through experience: developing decisional DNA applications in robotics
PublikacjaOmówiono nowatorskie podejscie do zastosowania wiedzy opartej na doświadczeniu i budowie decyzyjnego DNA w obszarach związanych z robotyką.In this article, we explore an approach that integrates Decisional DNA, a domain-independent, flexible, and standard knowledge representation structure, with robots in order to test the usability and suitability of this novel knowledge representation structure. Core issues in using this Decisional...
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Riboflavin binding protein—Chiral stationary phase: Investigation of retention mechanism
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Binding energies of Eu2+ and Eu3+ ions in β-Ca2SiO4 doped with europium
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Serum Fatty Acid-Binding Protein 4 is Increased in Patients with Psoriasis
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Functionalized azobenzocrown ethers as sensor materials—The synthesis and ion binding properties
PublikacjaNew 13- and 16-membered azobenzocrown ethers with aromatic amino, amide, ether–ester or ether–amide residue in para position to an azo moiety were obtained. Acid–base properties and ion binding ability of the colored compounds were studied by spectroscopic methods: UV–vis, fluorimetry and 1H NMR spectroscopy. Selected azobenzocrowns were tested as ionophores in ion-selective membrane electrodes (ISEs) – classic and miniature all...
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Characterization of single-stranded DNA-binding proteins from the psychrophilic bacteria
PublikacjaSingle-stranded DNA-binding proteins (SSBs) are indispensable elements in the cells of all living organisms. SSB proteins interact with ssDNA insequence in an independent manner, preventing them from forming secondary structures and from degradation by nucleases. In this way, SSB-binding proteins participate in all processes involving ssDNA, such as replication, repair and recombination. Although there are differences in amino...
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Bifunctional Polymeric Carbon Nitride via Tuning Fabrication Conditions for Photocatalysis
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Modeling of Surface Roughness in Honing Processes by UsingFuzzy Artificial Neural Networks
PublikacjaHoning processes are abrasive machining processes which are commonly employed to improve the surface of manufactured parts such as hydraulic or combustion engine cylinders. These processes can be employed to obtain a cross-hatched pattern on the internal surfaces of cylinders. In this present study, fuzzy artificial neural networks are employed for modeling surface roughness parameters obtained in finishing honing operations. As...
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Efficient Complex Root Finding Algorithm for Microwave and Optical Propagation Problems
PublikacjaArticle relates to the use of innovative root finding algorithm (on a complex plane) to study propagation properties of microwave and optical waveguides. Problems of this type occur not only in the analysis of lossy structures, but also in the study of complex and leaky modes (radiation phenomena). The proposed algorithm is simple to implement and can be applied for functions with singularities and branch cuts in the complex plane...
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Tuning the ferromagnetic phase in the CDW compound SmNiC2 via chemical alloying
PublikacjaWe report a study on tuning the charge density wave (CDW) ferromagnet SmNiC2 to a weakly coupled superconductor by substituting La for Sm. X-ray diffraction measurements show that the doped compounds obey Vegard’s law, where La (Lu) alloying expands (shrinks) the lattice due to its larger (smaller) atomic size than Sm. In the series Sm1−xLaxNiC2, CDW transition (TCDW =148K) for SmNiC2 is gradually suppressed, while the ferromagnetic...
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The Method of a Two-Level Text-Meaning Similarity Approximation of the Customers’ Opinions
PublikacjaThe method of two-level text-meaning similarity approximation, consisting in the implementation of the classification of the stages of text opinions of customers and identifying their rank quality level was developed. Proposed and proved the significance of major hypotheses, put as the basis of the developed methodology, notably about the significance of suggestions about the existence of analogies between mathematical bases of...
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Modelling and Simulation of a New Variable Stiffness Holder for Milling of Flexible Details
PublikacjaModern industry expectations in terms of milling operations often demand the milling of the flexible details by using slender ball-end tools. This is a difficult task because of possible vibration occurrence. Due to existence of certain conditions (small depths of cutting, regeneration phenomena), cutting process may become unstable and self-excited chatter vibration may appear. Frequency of the chatter vibration is close to dominant...
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Mercury in Living Organisms: Sources and Forms of Occurrence, Bioaccumulation, and Determination Methods
PublikacjaMercury (Hg) is a heavy metal with well-known and broadly tested toxicity. Since Hg pollution and its impacts on human health are of global concern, it has become necessary to develop analytical methodologies that will provide tools to obtain reliable analytical information about the levels of Hg in samples, which very often have a complex matrix composition. This chapter summarizes key information on Hg and its chemical forms,...
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Robust Parameter Tuning of Antenna Structures by Means of Design Specification Adaptation
PublikacjaParameter tuning through numerical optimization has become instrumental in the design of high-performance antenna systems. Yet, practical optimization faces several major challenges, including high cost of massive evaluations of antenna characteristics, normally involving full-wave electromagnetic (EM) analysis, large numbers of adjustable variables, the shortage of reasonable initial solutions in the case of topologically complex...
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Technology and democracy: the who and how in decision-making. The cases of Estonia and Catalonia
PublikacjaThis paper focuses on the use of technology to improve democracy, comparing the cases of Estonia and Catalonia. Both examples are closely related in their use of technology to further democratize the decision-making processes but have opposite starting points. Estonia’s internet voting system is an offshoot of the comprehensive e-governance system developed by the Estonian government. It is meant to make it more convenient for...
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Effect of Ion and Binding Site on the Conformation of Chosen Glycosaminoglycans at the Albumin Surface
PublikacjaAlbumin is one of the major components of synovial fluid. Due to its negative surface charge, it plays an essential role in many physiological processes, including the ability to form molecular complexes. In addition, glycosaminoglycans such as hyaluronic acid and chondroitin sulfate are crucial components of synovial fluid involved in the boundary lubrication regime. This study presents the influence of Na+, Mg2+ and Ca2+ ions...
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Tuning the photocatalytic performance through magnetization in Co-Zn ferrite nanoparticles
PublikacjaIn this work, the link between the photocatalytic performance of Co-Zn ferrite nanoparticles and the net magnetic moment is analyzed. CoxZn1-xFe2O4 nanoparticles (0 ≤ x ≤ 1) were synthesized by co-precipitation method and different physicochemical techniques were employed to characterize the samples (X-ray diffraction, Transmission Electron Microscopy (TEM), BET surface area, Diffuse Reflectance Spectroscopy (DRS), Photoluminescence spectroscopy,...
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A Perspective on Missing Aspects in Ongoing Purification Research towards Melissa officinalis
PublikacjaMelissa officinalis L. is a medicinal plant used worldwide for ethno-medical purposes. Today, it is grown everywhere; while it is known to originate from Southern Europe, it is now found around the world, from North America to New Zealand. The biological properties of this medicinal plant are mainly related to its high content of phytochemical (bioactive) compounds, such as flavonoids, polyphenolic compounds, aldehydes, glycosides...
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A self-stabilizing algorithm for finding a spanning tree in a polynomial number of moves
PublikacjaW pracy rozważa się rozproszony model obliczeń, w którym struktura systemu jest reprezentowana przez graf bezpośrednich połączeń komunikacyjnych. W tym modelu podajemy nowy samostabilizujący algorytm znajdowania drzewa spinającego. Zgodnie z naszą wiedzą jest to pierwszy algorytm dla tego problemu z gwarantowaną wielomianową liczbą ruchów.
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Investigations to realize thermal, humid and human comfort in modern living houses.
PublikacjaPrzedstawiono badania nad komfortem cieplnym, wilgotnościowym i psychicznym w domkach mieszkalnych. Wykonano pomiary oraz przeprowadzono ankiety. Zastosowano różne sposoby wentylacji.
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Hybrid Processing: the Impact of Mechanical and Surface Thermal Treatment Integration onto the Machine Parts Quality
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Machining process sequencing and machine assignment in generative feature-based CAPP for mill-turn parts
PublikacjaProcess selection and sequencing, as one of the most complex issues when evaluated from a mathematical point of view and crucial in CAPP, still attract research attention. For the current trend of intelligent manufacturing, machining features (MFs) are the information carriers for workpiece geometry and topology representation. They are basically derived from CAD models and are used by downstream engineering applications. A feature-based...
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Forecasting values of cutting power for the sawing process of impregnated pine wood on band sawing machine
PublikacjaW artykule przedstawiono prognozowane wartości mocy skrawania dla pilarki taśmowej (ST100R firmy STENNER), które są stosowane w polskich tartakach. Wartości mocy skrawania oszacowano dla drewna sosny zwyczajnej (Pinus sylvestris L.), które zostało poddane impregnacji. Dla porównania wyznaczono również wartości mocy skrawania dla drewna niezaimpregnowanego. Wartości te określono za pomocą innowacyjnej metody prognozowania sił skrawania,...
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Machine Learning Applied to Aspirated and Non-Aspirated Allophone Classification—An Approach Based on Audio "Fingerprinting"
PublikacjaThe purpose of this study is to involve both Convolutional Neural Networks and a typical learning algorithm in the allophone classification process. A list of words including aspirated and non-aspirated allophones pronounced by native and non-native English speakers is recorded and then edited and analyzed. Allophones extracted from English speakers’ recordings are presented in the form of two-dimensional spectrogram images and...
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Numerical analysis of chip removing system operation in circular sawing machine using CFD software
PublikacjaPaper presents the analysis of the results of numerical simulations of the air flow process of wood chips removing system in the circular sawing machine. The attention is focused on the upper cover and bottom shelter of the chip removing system. Within the framework of the work a systematic numerical modeling of the air flow distribution in the cover and shelter during operation of the selected rotational speed of saw blade with...
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The methodology of design of axial clearances compensation unit in hydraulic satellite displacement machine and their experimental verification
PublikacjaA new methodology of calculating the dimensions of the axial clearance compensation unit in the hydraulic satellite displacement machine is described in this paper. The methods of shaping the compensation unit were also proposed and described. These methods were used to calculate the geometrical dimensions of the compensation field in an innovative prototype of a satellite hydraulic motor. This motor is characterized by the fact...
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Unsupervised machine-learning classification of electrophysiologically active electrodes during human cognitive task performance
PublikacjaIdentification of active electrodes that record task-relevant neurophysiological activity is needed for clinical and industrial applications as well as for investigating brain functions. We developed an unsupervised, fully automated approach to classify active electrodes showing event-related intracranial EEG (iEEG) responses from 115 patients performing a free recall verbal memory task. Our approach employed new interpretable...
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Perception of Pathologists in Poland of Artificial Intelligence and Machine Learning in Medical Diagnosis—A Cross-Sectional Study
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Modelling of First- and Second-order Chemical Reactions on ARUZ – Massively-parallel FPGA-based Machine
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Investigations of methods to measure longitudinal forces in continuous welded rail tracks using the tamping machine.
PublikacjaPraca przedstawia w sposób poglądowy próby znalezienia efektywnej metody określania sił podłużnych w szynach toru bezstykowego. Szczególną uwagę poświęcono metodzie wymuszonych przemieszczeń poprzecznych. Podstawowym stwierdzeniem z przeprowadzonych własnych badań była konieczność odejścia od podnoszenia odłączonego od podkładów odcinka szyny i skoncentrowanie się na przemieszczeniach poprzecznych; doprowadziło to koncepcji zastosowania...
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A novel hybrid adaptive framework for support vector machine-based reliability analysis: A comparative study
PublikacjaThis study presents an innovative hybrid Adaptive Support Vector Machine - Monte Carlo Simulation (ASVM-MCS) framework for reliability analysis in complex engineering structures. These structures often involve highly nonlinear implicit functions, making traditional gradient-based first or second order reliability algorithms and Monte Carlo Simulation (MCS) time-consuming. The application of surrogate models has proven effective...
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Machine-Learning Methods for Estimating Performance of Structural Concrete Members Reinforced with Fiber-Reinforced Polymers
PublikacjaIn recent years, fiber-reinforced polymers (FRP) in reinforced concrete (RC) members have gained significant attention due to their exceptional properties, including lightweight construction, high specific strength, and stiffness. These attributes have found application in structures, infrastructures, wind power equipment, and various advanced civil products. However, the production process and the extensive testing required for...
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Optical method supported by machine learning for urinary tract infection detection and urosepsis risk assessment
PublikacjaThe study presents an optical method supported by machine learning for discriminating urinary tract infections from an infection capable of causing urosepsis. The method comprises spectra of spectroscopy measurement of artificial urine samples with bacteria from solid cultures of clinical E. coli strains. To provide a reliable classification of results assistance of 27 algorithms was tested. We proved that is possible to obtain...
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Speed estimation of a car at impact with a W-beam guardrail using numerical simulations and machine learning
PublikacjaThis paper aimed at developing a new method of estimating the impact speed of a passenger car at the moment of a crash into a W-beam road safety barrier. The determination of such a speed based on the accident outcomes is demanding, because often there is no access to full accident data. However, accurate determination of the impact speed is one of the key elements in the reconstruction of road accidents. A machine learning algorithm...
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Computational Complexity and Its Influence on Predictive Capabilities of Machine Learning Models for Concrete Mix Design
PublikacjaThe design of concrete mixtures is crucial in concrete technology, aiming to produce concrete that meets specific quality and performance criteria. Modern standards require not only strength but also eco-friendliness and production efficiency. Based on the Three Equation Method, conventional mix design methods involve analytical and laboratory procedures but are insufficient for contemporary concrete technology, leading to overengineering...
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Analysis of surface roughness of chemically impregnated Scots pine processed using frame-sawing machine
PublikacjaThe objective of this work was to evaluate the effect of the impregnation process of pine wood (Pinus sylvestris L.) on roughness parameters of the surface processed on a frame sawing. The samples weredried and impregnated using a commercial procedure by a local company. The touch method withthe use of measuring stylus (pin) was employed to determine of surface roughness of the samplesconsidering parameters, namely, arithmetical...