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Wyniki wyszukiwania dla: MOLECULAR DYNAMICS METHOD
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Molecular targets for antifungals in amino acid and protein biosynthetic pathways
PublikacjaFungi cause death of over 1.5 million people every year, while cutaneous mycoses are among the most common infections in the world. Mycoses vary greatly in severity, there are long-term skin (ringworm), nail or hair infections (tinea capitis), recurrent like vaginal candidiasis or severe, life-threatening systemic, multiorgan infections. In the last few years, increasing importance is attached to the health and economic problems...
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Newton’s Method for the McKendrick-von Foerster Equation
PublikacjaIn the paper we study an age-structured model which describes the dynamics of one population with growth, reproduction and mortality rates. We apply Newton’smethod to the McKendrick-von Foerster equation in the semigroup setting. We prove its first- and second-order convergence.
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Molecular transformation of dissolved organic matter in manganese ore-mediated constructed wetlands for fresh leachate treatment
PublikacjaThe 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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Mangiferin Affects Melanin Synthesis by an Influence on Tyrosinase: Inhibition, Mechanism of Action and Molecular Docking Studies
PublikacjaMangiferin is a strong antioxidant that presents a wide range of biological activities. The aim of this study was to evaluate, for the first time, the influence of mangiferin on tyrosinase, an enzyme responsible for melanin synthesis and the unwanted browning process of food. The research included both the kinetics and molecular interactions between tyrosinase and mangiferin. The research proved that mangiferin inhibits tyrosinase...
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On dynamics of the question mark shell structure
PublikacjaW pracy prezentuje się problemy analizy dynamicznej nieregularnej konstrukcji powłokowej na przykładzie powłoki w kształcie znaku zapytania. Badania oparto na sześcioparametrowej nieliniowej teorii powłok, która pozwala na dyskretyzację modelu metodą elementów skończonych zawierających sześć stopni swobody w węźle. Ta teoria daje możliwość poprawnego modelowania nieregularności oraz rozgałęzień i ortogonalnych przecięć, jak również...
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Catamaran dynamics at irregular wave excitations
PublikacjaArtykuł dotyczy dynamiki jednostki wielokadłubowej typu katamaran poddanej wymuszeniom pochodzącym od falowania nieregularnego.Przeprowadzono analizę dynamiki jednostki wielokadłubowej przy założeniu, że jest on opisany jako model liniowy, na który działa fala nieregularna. Model matematyczny układu dynamicznego jest reprezentowany poprzez równania stanu. Zapisano równania uwzględniające napływ fali czołowej, która wywołuje ruchy...
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A Database Schema for the Analysis of Global Dynamics
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Structural Dynamics and Stability of Composite Structures
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Economic growth dynamics across countries
PublikacjaRozdział w monografii stanowi analizę statystyczną dynamiki wzrostu gospodarczego w krajach świata, w latach 1989-2010. Dodatkowo autorka analizuje relacje statystyczne zachodzące pomiędzy stopą wzrostu gospodarczego, a wybranymi wskaźnikami rozwoju społecznego.
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Chaotic Dynamics and Bifurcations in Impact Systems
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On the Dynamics of a Visco–Piezo–Flexoelectric Nanobeam
PublikacjaThe fundamental motivation of this research is to investigate the effect of flexoelectricity on a piezoelectric nanobeam for the first time involving internal viscoelasticity. To date, the effect of flexoelectricity on the mechanical behavior of nanobeams has been investigated extensively under various physical and environmental conditions. However, this effect as an internal property of materials has not been studied when the...
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Computational fluid dynamics - lustres and shadows.
PublikacjaThe paper is devoted to the different aspects of CFD. The advantages of this concept are evident and obvious; powerfuk and effective tools bring this technology closer to the quantifiable world. However, certain weaknesses in this structure are apparent. Sometimes, a simplistic tendency towards simplifications and facilitations may degenerate and lead to negative behaviours and signs. These have not been serious up to date, but...
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Weak forms of shadowing in topological dynamics
PublikacjaWe consider continuous maps of compact metric spaces. It is proved that every pseudotrajectory with sufficiently small errors contains a subsequence of positive density that is point-wise close to a subsequence of an exact trajectory with the same indices. Also, we study homeomor- phisms such that any pseudotrajectory can be shadowed by a finite number of exact orbits. In terms of numerical methods this property (we call it multishadowing)...
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Structural Dynamics and Stability of Composite Structures
PublikacjaThis an editorial for a special Issue devoted to the application of dynamic and stability analysis of composite structures. In structural applications, past few decades have seen outstanding advances in the use of composite materials including Functionally Graded Materials (FGM). Most structures, whether they are used in civil, marine, or aerospace engineering, are subjected to dynamic loads during their operation.Therefore, dynamic...
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Dold sequences, periodic points, and dynamics
PublikacjaIn this survey we describe how the so-called Dold congruence arises in topology, and how it relates to periodic point counting in dynamical systems.
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Modeling Dynamics of Autonomous Underwater Vehicle.
PublikacjaArtykuł dotyczy budowy modelu autonomicznego pojazdu podwodnego do celów syntezy układu sterowania pojazdem. Rozważany pojazd ma długośc ok. 1 m i 30 cm średnicy. Wyposażony jest w 5 pędników, które pozwalają na sterowanie w pięciu stopniach swobody. Do badań wykorzystano model o 4 stopniach swobody. Dokonano identyfikacji parametrycznej modelu. Model zrealizowano w środowisku programowym Matlab/Simulink.
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Same but different — Molecular comparison of human KTI12 and PSTK
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The molecular mechanism of genistein action in lysosomal storage diseases: A transcriptomic approach
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Molecular detection of Candida krusei
PublikacjaThe species identification of fungi belonging to genus Candida is an important issue as this genus becomes the emerging problem of nosocomial infections. As Candida krusei presents intrinsicresistance to the fluconazole that is the drug of the first choice in case of invasive candidiasis the PCR identifying the DNA of C. krusei was elaborated. The analytical sensitivity of the assay on spiked blood samples was estimated at 3-5...
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Molecular Simulations of Rhodopsin Tetrameter
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Advances in Atomic and Molecular Spectroscopy
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Self-Association of Amphotericin B: Spontaneous Formation of Molecular Structures Responsible for the Toxic Side Effects of the Antibiotic
PublikacjaAmphotericin B (AmB) is a lifesaving antibiotic used to treat deep-seated mycotic infections. Both the pharmaceutical activity and highly toxic side effects of the drug rely on its interaction with biomembranes, which is governed by the molecular organization of AmB. In the present work we present detailed analysis of self-assembly of AmB molecules in different environments, interesting from the physiological standpoint, based...
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Method of Skeletal System Modelling
PublikacjaAn original method of skeletal system modelling is presented in detail. Using DICOM images obtained from CT and PET tests, shell models of nine bones were created (humerus, radius, ulna, scapula, clavicle, femur, tibia, fibula, pelvis). Two methods of bone behaviour are also proposed, the first method treating the bone as a solid structure and the second method treating the bone as a complex porous structure. The behaviour of model...
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Quadratic stochastic operators as a tool in modelling the dynamics of a distribution of a population trait
PublikacjaQuadratic stochastic operators can exhibit a wide variety of asymptotic behaviours and these have been introduced and studied recently. In the present work we discuss biological interpretations that can be attributed to them. We also propose a computer simulation method to illustrate the behaviour of iterates of quadratic stochastic operators.
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The dynamics of the total output of the Japanese fisheries sector: An analysis using input-output approach
PublikacjaThe purpose of this study is to investigate the dynamics of the total output of the fisheries industry when the changes of the final demand occur. This study focuses on the case of Japan. This study employs a demand-pull Input-Output (IO) quantity model, one of the calculation instruments in the IO analysis, as an analysis tool. Two conditions are included in calculation and analysis parts, namely (1) “whole sector change”, and...
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Molecular Strategy for Survival at a Critical High Temperature in Eschierichia coli
PublikacjaThe molecular mechanism supporting survival at a critical high temperature (CHT) in Escherichia coli was investigated. Genome-wide screening with a single-gene knockout library provided a list of genes indispensable for growth at 47°C, called thermotolerant genes. Genes for which expression was affected by exposure to CHT were identified by DNA chip analysis. Unexpectedly, the former contents did not overlap with the latter except...
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Density functional theory-based simulations of sum frequency generation spectra involving methyl stretching vibrations: effect of the molecular model on the deduced molecular orientation and comparison with an analytical approach
PublikacjaThe knowledge of the first hyperpolarizability tensor elements of molecular groups is crucial for a quantitative interpretation of the sum frequency generation (SFG) activity of thin organic films at interfaces. Here, the SFG response of the terminal methyl group of a dodecanethiol (DDT) monolayer has been interpreted on the basis of calculations performed at the density functional theory (DFT) level of approximation. In particular,...
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Network Approach to Increments of RR-intervals for Visualization of Dynamics of Cardiac Regulation
PublikacjaThe transition network for RR -increments is pre- sented in a directed and weighted graph, with vertices represent- ing RR -increments and edges corresponding to the order in a sequence of increments. The adjacency matrix and the transition matrix of this network provide a graphical tool which could be useful in the assessment of cardiac regulation. As an example, the method is applied in detecting differences between diurnal activity...
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Spectroscopic, molecular docking and molecular dynamic simulation studies on the complexes of β-lactoglobulin, safranal and oleuropein
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Molecular simulations study of ligand-release mechanism in an odorant-binding protein from the southern house mosquito
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Independent dynamics of slow, intermediate, and fast intracranial EEG spectral activities during human memory formation
PublikacjaA wide spectrum of brain rhythms are engaged throughout the human cortex in cognitive functions. How the rhythms of various low and high frequencies are spatiotemporally coordinated across the human brain during memory processing is inconclusive. They can either be coordinated together across a wide range of the frequency spectrum or induced in specific bands. We used a large dataset of human intracranial electroencephalography...
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Study of Aliphatic Polyurethanes by the Low-Field 1H NMR Relaxometry Method with the Inversion of the Integral Transformation
PublikacjaIn this paper, the distributions of the 1H nuclear magnetic resonance (NMR) spin–lattice and spin–spin relaxation times are used to characterize the mobility of different sections of macromolecules of aliphatic polyurethanes and the cross-linking density of polymer chains. The NMR relaxometry method with inversion of integral transformation is applied to study the effect of poly (ethylene glycol) and glycerol phosphate calcium...
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Processing and Maturation of Cathepsin C Zymogen: A Biochemical and Molecular Modeling Analysis
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An Enhanced Reduced Basis Method for Wideband Finite Element Method Simulations
PublikacjaIn this paper, we present a novel strategy for selecting expansion points in the reduced basis method. A single computation of the error estimator is used to select a few expansion points in the multi-parameter space simultaneously. The number of selected points is determined adaptively, based on the accuracy of the current reduced model. The reliability and efficiency of this proposed approach are illustrated by numerical tests...
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Trust Dynamics Analysis of CTR Scheme Subversion under Virtual Anonymity and Trust-Unaware Partner Selection
PublikacjaWe propose a framework to study Markovian trust value dynamics in a centralized Computational Trust and Reputation (CTR) scheme under trust-unaware partner selection using a mean-value approximation. Analytically founded answers are sought to questions like: Can dishonest agents subvert the CTR scheme (i.e., acquire higher trust values than honest agents)? Is indirect reciprocity incentivized? Is there a qualitative impact of a...
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Method of estimating the rolling resistance coefficient of vehicle tyre using the roller dynamometer
PublikacjaThe tendency in the past few years has been to introduce tyres with lower rolling resistance coefficients to the market. This paper presents a mathematical method for determining the rolling resistance coefficients variation depending on the speed. The method uses power balance which results from automobile dynamics while rolling on chassis dynamometer. The rolling resistance coefficients of tyres obtained through ‘drum test method’,...
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Unusual dynamics and nonlinear thermal self-focusing of initially focused magnetoacoustic beams in a plasma
PublikacjaUnusual thermal self-focusing of two-dimensional beams in plasma which axis is parallel to the equilibrium straight magnetic field is considered. The equi- librium parameters of plasma determine scenario of a beam divergence (usual or unusual) which is stronger as compared with a flow without magnetic field. Nonlinear thermal self-action of a magnetosonic beam behaves differently in the ordinary and unusual cases. Damping of wave...
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Coordination polymers and molecular structures among complexes of mercury(II) halides with selected 1-benzoylthioureas
PublikacjaSix new 1-benzoyl-3-phenylthiourea and 1-benzoyl-3-(2-methylphenyl)thiourea complexes of mercury( II) were obtained in the reactions of the ligands with HgX2 in methanol (X = Cl, Br, I). Their structures, determined by single-crystal X-ray diffraction analysis, exhibit different stoichiometries and molecular organization. Coordination centers adopt more or less distorted tetrahedral geometry (five structures) or distorted trigonal...
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New Peptide Based Fluconazole Conjugates with Expanded Molecular Targets
PublikacjaInfections of Candida spp. etiology are frequently treated with azole drugs. Among azoles, the most widely used in the clinical scenario remains fluconazole (FLC). Promising results in treatment of dangerous, systemic Candida infections demonstrate the advantages of combined therapies carried out with combinations of at least two different antifungal agents. Here, we report five conjugates composed of covalently linked FLC and...
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TIME-DOMAIN NUMERICAL EVALUATION OF SHIP RESISTANCE AND MOTION IN REGULAR WAVES BY USING THE CFD URANS METHOD
PublikacjaTaking into account the International Maritime Organisation’s (IMO) strategy to radically reduce the GHG emitted by the shipping industry towards zero emission operation, today's assessment of ship behaviour in waves, its seakeeping characteristics and resistance and their interrelation with fuel consumption and emissions are one of the most attended research subject. There are three methods to conduct this analysis, which are...
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Depression as is Seen by Molecular Spectroscopy. Phospholipid- Protein Balance in Affective Disorders and Dementia
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Experimental and Numerical Study on Dynamics of Two Footbridges with Different Shapes of Girders
PublikacjaThe paper presents the experimental and numerical results of the dynamic system identification and verification of the behavior of two footbridges in Poland. The experimental part of the study involved vibration testing under different scenarios of human-induced load, impulse load, and excitations induced by vibration exciter. Based on the results obtained, the identification of dynamic parameters of the footbridges was performed...
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On the non-linear dynamics of torus-shaped and cylindrical shell structures
PublikacjaIn this study, the non-linear dynamic analysis of torus-shaped and cylindrical shell-like structures has been studied. The applied material is assumed as the functionally graded material (FGM). The structures are considered to be used for important machines such as wind turbines. The effects of some environmental factors on the analysis like temperature and humidity have been considered. The strain field has been calculated in...
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Computational Fluid Dynamics Simulation of Gas–Liquid Multiphase Flow in T-junction for CO2 Separation
PublikacjaThe article presents the results of a computational fluid dynamics (CFD) analysis of gas-liquid multiphase flow. The simulation was conducted using CFD code and the Euler–Euler approach. The presented study relates to the non–reactive, steady-state, turbulent flow of water and carbon dioxide mixture in a 3D pipe. Separation phenomenon between phases is observed. The solution was obtained using a mixture model. Different values...
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Aerodynamic shape optimization by variable-fidelity computational fluid dynamics models: a review of recent progress
PublikacjaA brief review of some recent variable-fidelity aerodynamic shape optimization methods is presented.We discuss three techniques that—by exploiting information embedded in low-fidelity computationalfluid dynamics (CFD) models—are able to yield a satisfactory design at a low computational cost, usu-ally corresponding to a few evaluations of the original, high-fidelity CFD model to be optimized. Thespecific techniques considered here...
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Micelle-bound conformations of neurohypophyseal hormone analogues modified with a Cα-disubstituted residue: NMR and molecular modelling studies
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Wireless Network Selection: A Population Dynamics Approach
PublikacjaW 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
PublikacjaFrames 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
PublikacjaThe 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 circular sawing machine spindle system
PublikacjaW 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...