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Search results for: molecular dynamic simulation
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Creating dynamic maps of noise threat using pl-grid infrastructure; materiały konferencyjne
PublicationThis paper presents functionality and operation results of the system for creating dynamic maps of noise thread with the use of the PL-Grid infrastructure integrated with distributed sensors network for measuring, modeling and rendering noise level distribution. The work presented provides a demonstration of the services being prepared within the PLGrid Plus project. Specific computational environments, so called domain grids,...
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Numerical investigation on dynamic response of a steel lattice tower under various seismic events
PublicationThe present paper presents the results of the numerical study designed to investigate the soil-structure flexibility effects on modal parameters (i.e. fundamental frequencies) and time-history analysis response (represented by the top relative displacements) of a 46.8 m high steel lattice tower subjected to a number of ground motions including also one mining tremor. In addition to the fixed-base condition, three different soil...
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Electrochemistry meets enzymes: Investigation of the biotransformation pathway of C-1311 based on electrochemical simulation in comparison to in vitro methods.
PublicationThe knowledge of the metabolic pathways and the biotransformation of new drugs is one of the major challenges in pharmaceutical research. It is crucial for elucidation of degradation routes of the new biologically active compounds, especially in the area of possible toxicity. Conventional in vitro drug metabolism studies are based on incubating drug candidate with e.g. hepatocytes or, most importantly, liver cell microsomes and...
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Molecular transformation of dissolved organic matter in manganese ore-mediated constructed wetlands for fresh leachate treatment
PublicationThe organic matter (OM) and nitrogen in Fresh leachate (FL) from waste compression sites pose environmental and health risks. Even though the constructed wetland (CW) can efficiently remove these pollutants, the molecular-level transformations of dissolved OM (DOM) in FL remain uncertain. This study reports the molecular dynamics of DOM and nitrogen removal during FL treatment in CWs. Two lab-scale vertical-flow CW systems were...
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Destruction of shell structures under the dynamic load on the human skull trauma basis
PublicationThe main aim of this work is to investigate patterns of potential orbital bone fractures due to mechanical injuries. The solution of the main problem is followed by analysis of several testing examples having straight correlation with civil engineering structures, in which materials of wide range of stiffness are applied. To solve the main problem, the three-dimensional finite element method (FEM) model of the orbital region has...
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Stability of softly switched multiregional dynamic output controllers with a static antiwindup filter: A discrete-time case
PublicationThis paper addresses the problem of model-based global stability analysis of discrete-time Takagi–Sugeno multiregional dynamic output controllers with static antiwindup filters. The presented analyses are reduced to the problem of a feasibility study of the Linear Matrix Inequalities (LMIs), derived based on Lyapunov stability theory. Two sets of LMIs are considered candidate derived from the classical common quadratic Lyapunov...
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Computational Study of Molecular Interactions in ZnCl2(urea)2 Crystals as Precursors for Deep Eutectic Solvents
PublicationDeep eutectic solvents (DESs) are now enjoying an increased scientific interest due to their interesting properties and growing range of possible applications. Computational methods are at the forefront of deciphering their structure and dynamics. Type IV DESs, composed of metal chloride and a hydrogen bond donor, are among the less studied systems when it comes to their understanding at a molecular level. An important example...
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Theoretical Design of the Molecular Structure of Bent-Core Mesogens with Large Second-Order Nonlinear Optical Properties
PublicationABSTRACT: The first hyperpolarizability of two series of moleculeswith bent-shaped structures has been calculated at the ab initio level.The two series consist of carboxyl derivatives for which somemolecules are known to exhibit banana phases and of their sulfinatehomologues that have not been synthesized yet. The final purpose isto reveal the relevance or not in synthesizing these latter molecules.The strategy is based on reporting...
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Specific Binding of Cholesterol to the Amyloid Precursor Protein: Structure of the Complex and Driving Forces Characterized in Molecular Detail
PublicationC99 is the C-terminal membrane-bound fragment of the amyloid precursor protein that is cleaved by γ-secretase to release Aβ peptides, the hallmark of Alzheimer’s disease (AD). Specific interactions of C99 with cholesterol have been proposed to underlie the recognized role of cholesterol in promoting amyloidogenesis. By using molecular dynamics simulations, we studied cholesterol binding to C99 in a lipid bilayer. We determined...
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Investigation of the electrochemical behaviour of AA1050 aluminium alloy in aqueous alkaline solutions using Dynamic Electrochemical Impedance Spectroscopy
PublicationThe paper presents the electrochemical behaviour of aluminium alloy AA1050 in aqueous alkaline media in the pH range 14–8.5. Electrochemical study was applied in order to obtain comprehensive information on the mechanism and kinetics of the process of anodic dissolution of aluminium, supplemented by monitoring of surface topography using an electron microscope. The corrosion rate of AA1050 increases with increasing concentration...
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Size effect at aggregate level in microCT scans and DEM simulation – Splitting tensile test of concrete
PublicationThe paper describes an experimental and numerical study of size effect on concrete cylindrical specimens in splitting tensile test. Own experimental campaign was performed on specimens with 5 various diameters from D = 74, 105, 150, 192 and 250 mm with hardboard loading strips (distributed load according to standard methods) scaled proportionally to the specimen diameter. The crack opening-control system was applied to obtain the...
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Globalized Simulation-Driven Miniaturization of Microwave Circuits by Means of Dimensionality-Reduced Constrained Surrogates
PublicationSmall size has become a crucial prerequisite in the design of modern microwave components. Miniaturized devices are essential for a number of application areas, including wireless communications, 5G/6G technology, wearable devices, or the internet of things. Notwithstanding, size reduction generally degrades the electrical performance of microwave systems. Therefore, trade-off solutions have to be sought that represent acceptable...
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Molecular dynamics simulations reveal the balance of forces governing the formation of a guanine tetrad—a common structural unit of G-quadruplex DNA
PublicationG-quadruplexes (G4) are nucleic acid conformations of guanine-rich sequences, in which guanines are arranged in the square-planar G-tetrads, stacked on one another. G4 motifs form in vivo and are implicated in regulation of such processes as gene expression and chromosome maintenance. The structure and stability of various G4 topologies were determined experimentally; however, the driving forces for their formation are not fully...
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Modular power converter with superconducting magnetic energy storage for electric power distribution system — Analysis and simulation
PublicationThis paper describes selected issues concerning realization of energy storage system (ESS) designed to operate in power distribution system. This paper presents a modular approach of 300 kVA power converter operating with superconducting magnetic energy storage (SMES), which gives high dynamics together with high power and suitable capability for instantaneous energy storage. Analysis and simulation studies of selected power converter...
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Collagen Type II—Chitosan Interactions as Dependent on Hydroxylation and Acetylation Inferred from Molecular Dynamics Simulations
PublicationChitosan–collagen blends have been widely applied in tissue engineering, joints diseases treatment, and many other biomedical fields. Understanding the affinity between chitosan and collagen type II is particularly relevant in the context of mechanical properties modulation, which is closely associated with designing biomaterials suitable for cartilage and synovial fluid regeneration. However, many structural features influence...
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How proteins bind to DNA: target discrimination and dynamic sequence search by the telomeric protein TRF1
PublicationTarget search as performed by DNA-binding proteins is a complex process, in which multiple factors contribute to both thermodynamic discrimination of the target sequence from overwhelmingly abundant off-target sites and kinetic acceleration of dynamic sequence interrogation. TRF1, the protein that binds to telomeric tandem repeats, faces an intriguing variant of the search problem where target sites are clustered within short fragments...
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Palladium versus Platinum: The Metal in the Catalytic Center of a Molecular Photocatalyst Determines the Mechanism of the Hydrogen Production with Visible Light
PublicationTo develop highly efficient molecular photocatalysts for visible light-driven hydrogen production, a thorough understanding of the photophysical and chemical processes in the photocatalyst is of vital importance. In this context, in situ X-ray absorption spectroscopic (XAS) investigations show that the nature of the catalytically active metal center in a (N^N)MCl2 (M=Pd or Pt) coordination sphere has a significant impact on the...
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Molecular Characterisation of Uterine Endometrial Proteins during Early Stages of Pregnancy in Pigs by MALDI TOF/TOF
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An efficient molecular docking using conformational space annealing
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Lipid-protein interactions in membranes: a molecular modelling study
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Reply to “Comment on ‘Molecular Origin of Anticooperativity in Hydrophobic Association'”
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Role of electronic correlations in the transport characteristics of molecular junctions
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Low-Molecular-Weight Aldehyde Inhibitors of Cathepsin G
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Molecular factors involved in the development of diabetic foot syndrome.
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Shape resonance of the ethylene anion stabilized in a molecular trap
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Molecular dynamics simulations of ultraprecision machining of fcc monocrystals
PublicationArtykuł zawiera wyniki wielkoskalowych symulacji dynamiczno-molekularnych ultraprecyzyjnego skrawania monokryształów metali niedeformowalnym narzędziem. Zmiennymi parametrami symulacji były: szybkość i głębokość skrawania, temperatura, orientacja krystalograficzna skrawanego kryształu oraz kształt narzędzia.Analizie poddano zmiany strukturalne w obrabianym materiale.
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Plasma Treatment as an Unconventional Molecular Magnet Engineering Method
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Molecular diagnosis in type I epithelial ovarian cancer
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Unusual dynamic properties of water near the ice-binding plane of hyperactive antifreeze protein
PublicationThe dynamical properties of solvation water of hyperactive antifreeze protein from Choristoneura fumiferana (CfAFP) are analyzed and discussed in context of its antifreeze activity. The protein comprises of three well-defined planes and one of them binds to the surface of ice. The dynamical properties of solvation water around each of these planes were analyzed separately; the results are compared with the dynamical properties...
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Bitumen Aging—Laboratory Simulation Methods Used in Practice and Selected Directions of Research on New Methods
PublicationChanges in the properties of bitumen binders that occur as a result of aging have a huge impact on the durability of products produced from them. In particular, asphalt pavements, which constitute the most common use of petroleum bitumen, are susceptible to damage resulting from the increasing stiffness of the bitumen during its life cycle. Increased stiffness of asphalt pavements reduces the pavement resistance to low-temperature...
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Comparison of the exponential thermal transient parameterization methods with the SMTP method in the unipedicled DIEP flap computer modelling and simulation
PublicationThe aim of this paper is to compare the spatial contrast of the image descriptors obtained via three different thermal transient parameterization methods in Active Dynamic Thermography. The thermal constants and amplitude values of the one- and two- exponential parametrization are compared to the Simplified Magnitude-Temporal Parametrization method (SMTP). The comparison is performed using the data obtained by simulating the cold...
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Optimization of the Relative Humidity of Reactant Gases in Hydrogen Fuel Cells Using Dynamic Impedance Measurements
PublicationWater management is a key factor affecting the efficiency of proton exchange membrane fuel cells (PEMFCs). The currently used monitoring methods of PEMFCs provide limited information about which processes or components that humidity has a significant impact upon. Herein, we propose the use of a novel approach of impedance measurements using a multi-sinusoidal perturbation signal, which enables impedance measurements under dynamic...
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Tracer investigations of dynamic properties of fluid flow reactor.
PublicationOmówiono podstawowe metody opisu rozkładu czasu przebywania cieczy w reaktorze oraz sposób jego wyznaczania metodą znacznikową. Szczegółowo omówiono wyniki badań laboratoryjnych dla separatora substancji olejowych i dla złoża biologicznego.
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A surveillance of dynamic state of the slender end milling process.
PublicationPraca poświącona jest nadzorowaniu drgań wirujących narzędzi w nowoczesnych frezarkach. Polega ono na zastosowaniu sterowania programowego w układach niestacjonarnych. Podejście dotyczy zamkniętego układu obrabiarki, w przypadku którego istotną rolę odgrywają drgania samowzbudne typu chatter. Stąd, sygnałem sterującym jest chwilowa zmiana prędkości obrotowej wrzeciona. Przedmiotem rozważań jest proces frezowania czołowego smukłym...
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Application of Dynamic Impedance Spectroscopy to Scanning Probe Microscopy
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Application of dynamic impedance spectroscopy to atomic force microscopy
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The dynamic Polish suburban landscape created by SME sector
PublicationWspółcześnie zaobserwować można dynamiczne przeobrażenia przestrzeni wokół miast polegające na przemieszczaniu się ludności i podmiotów gospodarczych z miasta centralnego do strefy podmiejskiej. Wydaje się, że charakterystycznym elementem krajobrazu polskich obszarów podmiejskich jest duża ilość działających w nich przedsiębiorstw sektora MSP.
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Computer analysis of dynamic phenomena in PWK-type pumps
PublicationReferat przedstawia wstępne wyniki analizy CFD dynamicznych zmian ciśnienia zachodzących w komorze cylindrowej pompy z rozrządem krzywkowym PWKZ-95. Analizy prowadzono dla pompy wyposażonej w elastyczną komorę kompensacyjną oraz dla pompy bez kompensacji.
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Silo music — Mechanism of dynamic flow and structure interaction
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Active Dynamic Thermography - Problems of implementation in medical diagnostics
PublicationW pracy przedstawiono wybrane problemy implementacji aktywnej termografii termicznej w aplikacjach medycznych. Podano przykłady związane z diagnostyką raka piersi i głębokości oparzeń.
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Tradition in a context of hyper-dynamic multicultural urban space
PublicationOd początku lat 70. Zjednoczone Emiraty Arabskie były miejscem gwałtownego rozowju gospodarczego, któremu towarzyszył równie dynamiczny wzrost urbanizacji, jak również wzrost populacji. Obecnie ponad 80% współczesnej populacji tego silnie zakorzenionego w tradycjach arabskich kraju to imigranci. Do kryzysu 2008 roku rozwój miast odbywał się praktycznie bez ograniczeń finansowych, jednak z rozmachu pojedyńczych budowli wykreowane...
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Dynamic model of nuclear power plant steam turbine
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Boundary value problems for first-order dynamic equations
PublicationPraca dotyczy zagadnień związanych z istnieniem rozwiązań (ekstremalnych i jednego) dla problemów brzegowych dla równań dynamicznych pierwszego rzędu z opóźnionymi argumentami. Dyskutowane są również odpowiednie nierówności dynamiczne związane z zagadnieniami brzegowymi. Liczne przykłady ilustrują otrzymane wyniki.
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Application of structural dynamic methods in diagnosis of historic buildings
PublicationPraca prezentuje różnego rodzaju badania diagnostyczne wykonane dla dwóch obiektów historycznych. Analizy oparto na drganiach budowli pomierzonych podczas wymuszeń środowiskowych. Opisano sposób identyfikacji parametrów modalnych przy zastosowaniu teorii korelacyjnej, przykładową metodologię określania parametrów posadowienia oraz wykrywania uszkodzeń w konstrukcjach. Zaprezentowano wyniki otrzymane dla badanych obiektów wraz...
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Application of dynamic factor models for inflation forecasting in Poland
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Fourier based stabilization of thermal images in dynamic thermography
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Digital measurement of frequency with linear interpolation in dynamic states
PublicationPrzedstawiono metody rejestracji częstotliwości sygnałów impulsowych. Zastosowanie interpolacji pozwala na uzyskanie wyniku dla dowolnej chwili. Opisano pracę w trybie on-line i off-line.
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Dynamic interaction of the cavitating propeller tip vortex with the rudder
PublicationPraca przedstawia model teoretyczny i obliczeniowy dynamicznego oddziaływania kawitującego wiru wierzchołkowego śruby okrętowej z płetwą sterową. W wyniku oddziaływania zmienia się geometria wiru, powodując generowanie wysokich pulsacji ciśnienia w otaczającej wodzie i na kadłubie okrętu. Wyniki obliczeń skonfrontowano z rezultatami pomiarów laboratoryjnych na modelach. Pokazano praktyczną przydatność modelu obliczeniowego do projektowania...
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Dynamic inequalities and equations of Volterra type on time scales
PublicationPraca dotyczy całkowo-różniczkowych równań dynamicznych typu Volterry z warunkami początkowymi. Stosując twierdzenie Banacha o punkcie stałym pokazano istnienie jedynego rozwiązania liniowego równania dynamicznego. Stosując metodę iteracji monotonicznych pokazano istnienie rozwiązań ekstremalnych dla problemów nieliniowych. Badano też nierówności dynamiczne. Praca zawiera również uwagi dotyczące zagadnień różniczkowych i różnicowych.
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Application of dynamic impedance spectroscopy to atomic force microscopy
PublicationMikroskopia sił atomowych jest uniwersalną techniką obrazowania powierzchni podczas gdy spektroskopia impedancyjna jest fundamentalną metodą charakteryzowania właściwości elektrycznych materiałów. Z powyższego względu użyteczne jest połączenie powyższych technik dla uzyskania przestrzennego rozkładu wektora impedancji. W pracy autorzy proponują nowe podejście polegające na połączeniu multiczęstotliwościowego pomiaru impedancyjnego...