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Search results for: MOLECULAR DYNAMICS METHOD
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The investigation of the effects of counterions in protein dynamics simulations
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User authentication based on keystroke dynamics analysis
PublicationW pracy przedstawiono kilka metod, które można wykorzystać do uwierzytelniania użytkowników na podstawie rytmu pisania na klawiaturze. Dwie z opisanych metod wykorzystują miarę odległości zdefiniowaną do porównywania wpisywanych tekstów, natomiast trzecia analizuje parametry rozkładów cech wydobytych z wpisywanych tekstów. Algorytmy te zostały przetestowane na dwóch zbiorach danych. Ponadto oceniona została efektywność metody powstałej...
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Wireless Network Selection: A Population Dynamics Approach
PublicationW artykule rozpatruje się środowisko wireless multihoming, gdzie terminal bezprzewodowy może w każdej chwili połączyć się z jedną z wielu dostępnych sieci bezprzewodowych. Zwrócono uwagę na rolę informacji zwrotnej z sieci powiadamiającej terminal o bieżącym stanie sieci. Zaproponowano trzy dynamiczne modele wyboru sieci, różniące się dostępem terminala do informacji zwrotnej dotyczących sieci, z którą nie jest aktualnie połączony.
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Thin-walled frames and grids - statics and dynamics
PublicationFrames and grids assembled with thin-walled beams of open cross-section are widely applied in various civil engineering and vehicle or machine structures. Static and dynamic analysis of theses structures may be carried out by means of different models, startingfrom the classical models made of beam elements undergoing the Kirchhoff assumptions to the FE discretization of whole frame into plane elements. The former model is very...
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Influence of IED Explosion on Lateral Dynamics of a Vehicle
PublicationThe paper describes field test results of heavy vehicle tire blow-outs. Both civilian and military vehicles are subjected to sudden loss of inflation pressure in one or more wheels, often accompanied by serious tire damage. Selected results related to the lateral dynamic of vehicle during and just after explosive tire destruction are reported
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Dynamics of the total system of the circular sawing machine
PublicationW pracy przedstwaiono przyczyny i efekty zmiany położenia ostrzy piły tarczowej. Opisana metoda pomiaru zachowania dynamicznego piły pozwala uzytkownikowi okreslic przyczyny drgań. Ponadto, może wskazać drogi efektywnej ich minimalizacji.
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Dynamics of Railway Vehicles Movement on Transition Curves
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Dynamics of changes in Poland in the light of the Industry 4.0
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Stochastic approach to the dynamics of a linear floating object
PublicationArtykuł stanowi prezentację metody różniczkowych równań stochastycznych w zastosowaniu do analizy dynamiki obiektów pływających. Analizowany jest ruch jednostki pływającej jako obiektu liniowego z uwzględnieniem w równaniach stochastycznych nieliniowości, występującej w wymuszeniach zewnętrznych działających na obiekt. Stochastyczne równania różniczkowe są zapisane dla sprzężonych ruchów symetrycznych.
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Stochastic approach to the dynamics of marine floating object
PublicationAnalizowany jest ruch jednostki pływającej z uwzględnieniem w równaniach stochastycznych nieliniowości, występującej w wymuszeniach zewnętrznych działających na obiekt. Stochastyczne równania różniczkowe są zapisane dla sprzężonych ruchów symetrycznych.
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Lattice dynamics of the rare-earth element samarium
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First-principles calculations of the lattice dynamics of CuInSe2
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Lattice Dynamics and Structural Phase Transitions in Eu2O3
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Dynamics and stability of icosahedral Fe–Pt nanoparticles
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Billiard in a rotating half-plane: modeling and dynamics
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Dynamics of the circular sawing machine spindle system
PublicationW pracy przedstawiono wyniki badań wpływu prędkości obrotowej na dynamikę układu wrzecionowego pilarki tarczowej. Czynnikami badanymi były bicie osiowe i promieniowe wrzeciona, które mierzono za pomocą czujników wiroprądowych na kierunku działania przekładni pasowej, a także na kierunku do niego prostopadłym. Przeprowadzone badania eksperymentalne wykazały, że wartość prędkości obrotowej wrzeciona oraz sposób przekazywania mocy...
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Statistical and fractal analysis of human heart dynamics.
PublicationPrzedstawiono sposób obliczania podstawowych i bardziej zaawansowanych (dyskrepancja) wielkości statystycznych do analizy dynamiki ludzkiego serca. Oprócz analizy statystycznej pokazano elementy analizy fraktalnej (wykresy Poincare). Przedstawiona analiza umożliwia wykrywanie patologicznych sytuacji i jest pomocna lekarzom w diagnostyce.
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Gas bubble dynamics - experiment and fractal analysis.
PublicationPrzedstawiono nieliniowe aspekty generowania pęcherzyków gazowych z dysz szklanych umieszczonych pod powierzchnią cieczy. W badaniach eksperymentalnych zastosowano układ laser diodowy- fotodetektor oraz hydrofon. Sygnały z fotodetektora i hydrofonu były wzmacniane, rejestrowane za pomocą karty dźwiękowej, a następnie poddane analzie fraktalnej. W wyniku obliczeń ustalono mapy występowania chaosu w funkcji strumienia objętości gazu.
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Low-energy electron scattering from molecular hydrogen: Excitation of the X1Σg+ to b3Σu+ transition
PublicationWe present time-of-flight differential cross-section measurements and convergent close-coupling calculations of differential cross sections for the electron-impact excitation of the X 1 g + → b 3 u + transition in molecular hydrogen. A part of this work was recently published [M. Zawadzki et al., Phys. Rev. A 97, 050702(R) (2018)]. In this work, agreement between theory and experiment is excellent overall, and marks a transition...
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Improvements and new functionalities of UNRES server for coarse-grained modeling of protein structure, dynamics, and interactions
PublicationIn this paper we report the improvements and extensions of the UNRES server (https://unres-server.chem.ug.edu.pl) for physics-based simulations with the coarse-grained UNRES model of polypeptide chains. The improvements include the replacement of the old code with the recently optimized one and adding the recent scale-consistent variant of the UNRES force field, which performs better in the modeling of proteins with the β and the...
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Hopping or Tunneling? Tailoring the Electron Transport Mechanisms through Hydrogen Bonding Geometry in the Boron-Doped Diamond Molecular Junctions
PublicationMechanisms of charge transport in molecular junctions involving hydrogen bonds are complex and remain mostly unclear. This study is focused on the elucidation of the electron transfer in a molecular device consisting of two boron-doped diamond interfaces bound with an aromatic linker and a hydrogen bonding surrogating molecule. The projected local density of states (PLODS) analysis coupled with transmission spectra and current−voltage...
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Identification of Kinematic Excitation Function by the Modal Coordinates Estimation of the System's Dynamics
PublicationThe paper presents a method of the kinematic excitation courses’ identification in excitation points, based on the car road test acceleration at different measurement points. For the purpose of the laboratory fatigue life investigation of contemporary complex structures (e.g. cars bodies) and components of these structures (i.e. cars roofs), only a few first vibration modes are usually taken into account. During real life tests...
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The OptD-multi method in LiDAR processing
PublicationNew and constantly developing technology for acquiring spatial data, such as LiDAR (light detection and ranging), is a source for large volume of data. However, such amount of data is not always needed for developing the most popular LiDAR products: digital terrain model (DTM) or digital surface model. Therefore, in many cases, the number of contained points are reduced in the pre-processing stage. The degree of reduction is determined...
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Molecular Origin of Anticooperativity in Hydrophobic Association
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Fifth Workshop on Atomic and Molecular Physics
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Molecular Analysis of Retrogradation of Corn Starches
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Molecular Modeling of Meta II Rhodopsin
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Probing Radiation Damage at the Molecular Level
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Generating molecular entities as structured data
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The molecular entities in linked data dataset
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An ancestral molecular response to nanomaterial particulates
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Cellular and molecular basis of thyroid autoimmunity
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Molecular structure and electrochemical properties of alkyldithiocarbamates.
PublicationZastosowano klasyczne metody elektroanalityczne do badania właściwości redoks ditiokarbaminianów litu w środowisku dimetylosulfotlenku. Użyto elektrody z platyny i węgla szklistego. Badane związki zsyntezowano z N,N'-dimetyloetylenodiaminy, do której podstawiono jedną lub dwie grupy ditiokarbonylowe na drodze reakcji z CS2 w środowisku alkalicznym. Stwierdzono, że elektrochemiczne utlenianie ditiokarbaminianów przebiega z udziałem...
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Molecular modelling of a psychrophilic β-galactosidase
PublicationAntarktyczny szczep, gram-ujemnych bakterii, wyizolowanych z przewodu pokarmowego kryla z gatunku Thyssanoessa macrura, sklasyfikowany na podstawie analizy sekwencji nukleotydowej geny 16S rDNA jako Pseudoalteromonas sp. 22b jest producentem wewnątrzkomórkowej zimnolubnej beta-galaktozydazy. Ponieważ enzym ten wykazuje wysoką aktywność katalityczną w zakresie temperatur od 0 do 30 stC, stanowi on atrakcyjny biokatalizator, użyteczny...
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The modelling method of discrete-continuous systems
PublicationThe paper introduces a method of discrete-continuous systems modelling. In the proposed method a three-dimensional system is divided into finite elements in only two directions, with the third direction remaining continuous. The thus obtained discrete-continuous model is described by a set of partial differential equations. General difference equations of discrete system are obtained using the rigid finite element method. The limit...
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A Ship Domain-Based Method of Determining Action Distances for Evasive Manoeuvres in Stand-On Situations
PublicationA ship encounter can be considered safe if neither of ships’ domains (defined areas around ships) is intruded by other ships. Published research on this includes optimising collision avoidancemanoeuvres fulfilling domain-based safety conditions.However, until recently there was no method, using ship’s domain to determine exact moment when a particular collision avoidance manoeuvre can still be successfully performed. The authors...
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Low-energy positron scattering from gas-phase tetrahydrofuran: A quantum treatment of the dynamics and a comparison with experiments
PublicationIn this paper we report new quantum calculations of the dynamics for low-energy positrons interacting with gaseous molecules of tetrahydrofuran. The new quantum scattering cross sections are differential and integral cross sections at collision energies between 1.0 and 25.0 eV and include a careful treatment of the additional effects on the scattering process brought about by the permanent dipole moment of the target molecule....
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Low-coherence method of hematocrit measurement
PublicationDuring the last thirty years low-coherence measurement methods have gained popularity because of their unique advantages. Low-coherence interferometry, low-coherence reflectometry and low-coherence optical tomography offer resolution and dynamic range of measurement at the range of classical optical techniques. Moreover, they enable measurements of the absolute value of the optical path differences, which is still an unsolved problem...
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Endothelial dysfunction due to eNOS uncoupling: molecular mechanisms as potential therapeutic targets
PublicationNitric oxide (NO) is one of the most important molecules released by endothelial cells, and its antiatherogenic properties support cardiovascular homeostasis. Diminished NO bioavailability is a common hallmark of endothelial dysfunction underlying the patho‑ genesis of the cardiovascular disease. Vascular NO is synthesized by endothelial nitric oxide synthase (eNOS) from the substrate L‑arginine (L‑Arg), with tetrahydrobiopterin...
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Independent dynamics of low, intermediate, and high frequency spectral intracranial EEG activities during human memory formation
PublicationA wide spectrum of brain rhythms are engaged throughout the human cortex in cognitive functions. How the rhythms of various frequency ranges are coordinated across the space of the human cortex and time of memory processing is inconclusive. They can either be coordinated together across the frequency spectrum at the same cortical site and time or induced independently in particular bands. We used a large dataset of human intracranial...
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Electron-Induced Decomposition of Uracil-5-yl O-(N,N-dimethylsulfamate): Role of Methylation in Molecular Stability
PublicationThe incorporation of modified uracil derivatives into DNA leads to the formation of radical species that induce DNA damage. Molecules of this class have been suggested as radiosensitizers and are still under investigation. In this study, we present the results of dissociative electron attachment to uracil-5-yl O-(N,N-dimethylsulfamate) in the gas phase. We observed the formation of 10 fragment anions in the studied range of electron...
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Molecular mechanism(s) of regulation(s) of c-MET/HGF signaling in head and neck cancer
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Molecular identification and genotyping of Staphylococci: genus, species, strains, colnes, lineages, and interspecies exchanges
PublicationStaphylococci are increasingly recognized as etiological agents of many opportunistic human and animal infections, emphasizing the need for a rapid and accurate identification, even to a genotypical level of these bacteria. In the recent years, there has been a significant progress in typing and phylogenetic study of Staphylococcus species. Here, we describe molecular methods used in taxonomy as well as staphylococci characterization....
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Molecular picture of hydroxide anion hydration in aqueoussolutions studied by FT-IR ATR spectroscopy
PublicationHydratacja anionu hydroksylowego w wodnych roztworach wodorotlenków metali alkalicznych (LiOH, NaOH, KOH) została zbadana metodą spektroskopii oscylacyjnej FT-IR całkowitego wewnętrznego odbicia (ATR). Widma oscylacyjne wody dostarczają cennych informacji na temat stanu strukturalnego cząsteczek wody w sferach hydratacyjnych, wynikających ze sprzężeń oscylatorów w układzie. Wykazano, że drganie normalne rozciągające cząsteczki...
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Numerical analysis of the ostiomeatal complex aeration using the CFD method
PublicationWe aimed to analyse ostiomeatal complex (OMC) aeration using the computational fluid dynamics (CFD) method of simulation based on human craniofacial computed tomography (CT) scans. The analysis was based on CT images of 2 patients: one with normal nose anatomy and one with nasal septal deviation (NSD). The Reynolds-Average Simulation approach and turbulence model based on linear eddy viscosity supplemented with the two-equation...
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Experimental and Computational Fluid Dynamics Studies on Straight and U-Bend Double Tube Heat Exchangers with Active and Passive Enhancement Methods
PublicationIn this work, the authors wanted to demonstrate the possibility to increase the heat transfer efficiency by using simple wire coil inserts to create turbulent flow in the boundary layer as well as air blowing into the annulus of the pipe. Experimental investigations were carried out for four heat exchanger constructions, i.e., plain double tube, turbulized double tube, plain U-bend double tube, U-tube with turbulator, plain double...
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OPTIMIZATION OF NASICON PREPARATION METHOD
PublicationNasicon is a solid conductor which has an ability to conduct Na+ ions and it is used in solid gas sensors. In this article a method of Nasicon preparation appropriate for gas sensing application by solgel technique is presented. Influence of the fabrication process parameters on properties of obtained samples was determined. Results of X-Ray diffraction, density, porosity, conductivity, and activation energies measurement are presented.
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Dynamically positioned ship steering making use of backstepping method and artificial neural networks
PublicationThe article discusses the issue of designing a dynamic ship positioning system making use of the adaptive vectorial backstepping method and RBF type arti cial neural networks. In the article, the backstepping controller is used to determine control laws and neural network weight adaptation laws. e arti cial neural network is applied at each time instant to approximate nonlinear functions containing parametric uncertainties....
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Application of gas chromatographic data and 2D molecular descriptors for accurate global mobility potential prediction
PublicationMobility is a key feature affecting the environmental fate, which is of particular importance in the case of persistent organic pollutants (POPs) and emerging pollutants (EPs). In this study, the global mobility classification artificial neural networks-based models employing GC retention times (RT) and 2D molecular descriptors were constructed and validated. The high usability of RT was confirmed based on the feature selection...
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Dipole-driven dynamics for near-threshold electron/positron interactions with pyrimidinic DNA bases: a path to compound formations
PublicationCalculations are reported for electron and positron scattering from isolated cytosine and thymine, where the two pyrimidinic single-ring DNA bases, in the gas-phase at energies near the elastic threshold, they reveal the special features of the dipole-driven scattering states. All molecules examined exhibit, in fact, supercritical (>1.67 D) permanent dipoles which can therefore also support, below threshold, excited bound compound...