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Search results for: MOLECULAR DYNAMICS METHOD
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Molecular and structural basis of inner core lipopolysaccharide alterations in Escherichia coli: incorporation of glucuronic acid and phosphoethanolamine in the heptose region.
PublicationIt is well established that lipopolysaccharide (LPS) often carries nonstoichiometric substitutions in lipid A and in the inner core. In this work, the molecular basis of inner core alterations and their physiological significance are addressed. A new inner core modification of LPS is described, which arises due to the addition of glucuronic acid on the third heptose with a concomitant loss of phosphate on the second heptose. This...
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The use of fast molecular descriptors and artificial neural networks approach in organochlorine compounds electron ionization mass spectra classification
PublicationDeveloping of theoretical tools can be very helpful for supporting new pollutant detection. Nowadays, a combination of mass spectrometry and chromatographic techniques are the most basic environmental monitoring methods. In this paper, two organochlorine compound mass spectra classification systems were proposed. The classification models were developed within the framework of artificial neural networks (ANNs) and fast 1D and...
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Proton Conducting Ceramic Powder Synthesis by a Low Temperature Method
PublicationMolten salt synthesis (MSS) is a simple method for the preparation of ceramic powders with specific morphology. The main role of the molten salts is to increase the reaction rate and lower the reaction temperature. It occurs because of much higher mobility of reactants in the liquid medium than in the solid state. In this work the molten salt synthesis was applied to produce ceramic powders of La0995Ca0005NbO4 and BaCe09−xZrxY01O3....
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Method for Assessing Rail Transport Competitiveness in Poland and the United Kingdom
PublicationBoth in Poland and United Kingdom, as well as worldwide, railways have to compete with other modes of transport, and the rail industry seeks for possibilities of achieving a competitive advantage over them. Thus, there is a need for methods for assessment of rail transport competitiveness and detection of areas for improvement. This paper presents a method developed for the Polish regional transport market and verified according...
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Quality Evaluation of Small Features Fabricated by Fused Filament Fabrication Method
PublicationThe purpose of this research was to evaluate the quality of small features fabricated by the fused filament fabrication (FFF) method. The samples containing circular and square cross-sections through holes with different dimensions, lengths, and orientation angles were printed from ABS (acrylonitrile butadiene styrene) filament. The adopted optical inspection method allowed us to conduct observations of individual features and...
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Method of lines for nonlinear first order partial functional differential equations.
PublicationClassical solutions of initial problems for nonlinear functional differential equations of Hamilton--Jacobi type are approximated by solutions of associated differential difference systems. A method of quasilinearization is adopted. Sufficient conditions for the convergence of the method of lines and error estimates for approximate solutions are given. Nonlinear estimates of the Perron type with respect to functional variables...
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Pharmacological Classification and Activity Evaluation of Furan and Thiophene Amide Derivatives Applying Semi-Empirical ab initio Molecular Modeling Methods
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Adaptive Multiplex Resource Allocation Method for DAB+ Broadcast System
PublicationIn this paper an adaptive multiplex resource allocation method for the DAB+ broadcast system is presented. An analysis of content transmitted over different radio programs with respect to their profile is discussed. Simulation results of an adaptive multiplexer, as well as the technological demonstrator, fully compatible with the DAB+ standard, are described. The concept is verified by a subjective quality assessment study of real-time...
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Use of the AHP Method for Preference Determination in Yacht Design
PublicationA sailing yacht is a human-centred product, the design of which revolves primarily around the wants and desires of the future owner. In most cases, these preferences are not measurable, such as a personal aesthetic feeling, or a need for comfort, speed, safety etc. The aims of this paper are to demonstrate that these preferences can be classified and represented numerically, and to show that they are correlated with the type...
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Simplified method of water cooled exhaust system design.
PublicationThe water cooled exhaust systems are not often used onboard ships. Prime goal is to lower temperature of exhaust gas from main propulsion and auxiliary engines to the defined limit. The design of such systems require detailed analysis of propulsion system operational parameters to meet designer expectations. The paper outlines the cooled exhaust system design problems in specific application. The simplified method of evaluation...
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Use of the AHP Method for Preference Determination in Yacht Design
PublicationA sailing yacht is a human-centred product, the design of which revolves primarily around the wants and desires of the future owner. In most cases, these preferences are not measurable, such as a personal aesthetic feeling, or a need for comfort, speed, safety etc. The aims of this paper are to demonstrate that these preferences can be classified and represented numerically, and to show that they are correlated with the type of...
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The new investing effectiveness evaluation multi-criteria method in modern supply systems
PublicationThe important problem in the processes of modelling and programming the development of sustainable energy sector is the multi-criteria manner of assessing the effectiveness of investments. The goal of this paper is to show how to take into account the impact of investments in multidimensional modelling decision-making processes. This goal can be achieved through the development, presentation, and use of a new multi-criteria method...
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Efficient Fabry-Perot Open Resonator Analysis by the use of a Scattering Matrix Method
PublicationIn this paper a comparative study of the computational efficiency of two modeling methods applied to the analysis of the plano- and double-concave Fabry-Perot open resonators is presented. In both numerical approaches, a scattering matrix method was applied, which allows splitting the analysis of the resonator into several sections, including the one with a spherical mirror, which requires the largest computing resources. Two modeling...
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Interior Point Method Evaluation for Reactive Power Flow Optimization in the Power System
PublicationThe paper verifies the performance of an interior point method in reactive power flow optimization in the power system. The study was conducted on a 28 node CIGRE system, using the interior point method optimization procedures implemented in Power Factory software.
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Reliability assessment of truss towers using Monte Carlo Method, PEM and RSM
PublicationThe paper discusses reliability assessment of simple random truss structures using three different probabilistic methodologies: the Monte Carlo Method (MCM), the Point Estimate Method (PEM) and the Response Surface Method (RSM). A benchmark truss structure and a simplified full–size engineering tower are both analyzed. A set of ultimate load numerical calculations is performed and the results are taken as the basis of advanced...
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A Method for Underwater Wireless Data Transmission in a Hydroacoustic Channel under NLOS Conditions
PublicationWireless data transmission in the hydroacoustic channel under non-line-of-sight (NLOS) propagation conditions, for example, during a wreck penetration, is difficult to implement reliably. This is mostly due to the multipath propagation, which causes a reduction in the quality of data reception. Therefore, in this work an attempt has been made to develop a reliable method of wireless underwater communication test it under the NLOS...
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Molecular and structural characteristics of cod gelatin films modifiedwith EDC and TGase
PublicationCod gelatin films before and after cross-linking of gelatin with 1-ethyl-3-(3-dimethylaminopropyl) carbodiimide (EDC) or transglutaminase (TGase) have been characterized by FT-IR spectroscopy and DSC analysis. For comparison, a film prepared from unmodified pig gelatin has been also analysed. The difference spectra showed that cod gelatin during the film formation involved first of all water-to-amide hydrogen bonds, and the film...
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Separation of zinc from aqueous samples using a molecular imprinting technique
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Molecular differences in mitochondrial DNA genomes of dogs with malignant mammary tumours
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Molecular self-assembly and optical activity of chiral thionooxalamic acid esters
PublicationZsyntezowano kilka optycznie czynnych estrów dietylowych kwasu bis(tiooksamowego). Związki te, z powodu ich zdolności do tworzenia ze sobą komplementarnych cyklicznych wiązań wodorowych, są potencjalnie użytecznym materiałem budulcowym większych układów supramolekularnych. Odpowiednie układy modelowe otrzymano z optycznie czynnych 1,2-diamin, które poddano acylowaniu chlorooksooctanem etylu, a następnie otrzymane półprodukty tionowano...
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Molecular modeling of amphotericin B - ergosterol primary complex in water II
PublicationPrezentowane badania dotyczą oddziaływania antybiotyku polienowego anfoterycyny B (AmB) i ergosterolu (ERG) (typowego sterolu błonowego komórek grzybowych) na poziomie molekularnym. W odróżnieniu od badanego poprzednio kompleksu binarnego analizowany obecnie kompleks AnB/ERG/AmB charakteryzuje się zdecydowanie wiekszą stabilnością i wzglednie sztywną, sandwiczową geometrią. Za trwałość i geometrie kompleksu odpowiedzialne są oddziaływania...
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Transport deficiency is the molecular basis of Candida albicans resistance to antifungal oligopeptides
Publication(FMDP), an inhibitor of glucosamine-6-phosphate synthase, exhibited growth inhibitory activity against Candida albicans, with minimal inhibitory concentration values in the 0.05–50 mg/L range. Uptake by the peptide permeases was found to be the main factor limiting an anticandidal activity of these compounds. Di- and tripeptide containing FMDP (F2 and F3) were transported by Ptr2p/Ptr22p peptide transporters (PTR) and FMDP-containing...
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Molecular Diagnostics of Brain Tumours by Measuring the 5-Methylcytosine Level in Their DNA
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Molecular Diffusion Simulation on ARUZ – Massively-parallel FPGA-based Machine
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A Model of Thermally Activated Molecular Transport: Implementation in a Massive FPGA Cluster
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Selected molecular and microfluidic aspects of mammalian oocyte maturation-perspectives: a review
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The immunological, biochemical and molecular bases of canine senescence and carcinogenesis: a review
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Study of the transport properties of a molecular junction as a function of the distance between the leads
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Molecular epidemiology of chronic hepatitis B virus infection in northern Poland
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Brain/blood distribution described by a combination of partition coefficient and molecular mass
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Multiplatform metabolomics provides insight into the molecular basis of chronic kidney disease
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Molecular Profiling for Predictors of Radiosensitivity in Patients with Breast or Head-and-Neck Cancer
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Molecular features of thymidine analogues governing the activity of human thymidine kinase
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Molecular action of isoflavone genistein in the human epithelial cell line HaCaT
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The FMO analysis of the molecular interaction of fentanyl derivatives with the μ-opioid receptor
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Low-Molecular Pyrazine-Based DNA Binders: Physicochemical and Antimicrobial Properties
PublicationPyrazine and its derivatives are a large group of compounds that exhibit broad biological activity, the changes of which can be easily detected by a substituent effect or a change in the functional group. The present studies combined theoretical research with the density functional theory (DFT) approach (B3LYP/6-311+G**) and experimental (potentiometric and spectrophotometric) analysis for a thorough understanding of the structure...
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Ab initio molecular treatment for charge transfer by S3+ ion on hydrogen.
PublicationPoliczono adiabatyczne potencjały oddziaływania między jonem siarki i wodoru. Dokonano obliczeń nieadiabatycznych sprzężeń pomiędzy tymi potencjałami. Obliczenia wykazały, że należy wziąć pod uwagę niezbadany wcześniej poziom energetyczny jonu siarki aby dokładnie wyjaśnić mechanizm przechwytu ładunku.
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On the possibility of molecular recognition of taste substances studied by Gabor analysis of oscillations
PublicationBadano wpływ substancji odpowiedzialnych za wrażenia smakowe należące do czterech klas smaku (słodki, słony, gorzki i kwaśny) na charakterystyki oscylacyjne w nitrometanowym oscylatorze zawierającym kationowy surfaktant: chlorek benzylodimetylotetradecyloamoniowy. Zapropnowano nowe podejście oparte o transformację Gabora za pomocą której otrzymano widma mocy dla posczególnych układów. Wykazano, że dwuwymiarowa forma tych widm może...
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A Generalized SDP Multi-Objective Optimization Method for EM-Based Microwave Device Design
PublicationIn this article, a generalized sequential domain patching (GSDP) method for efficient multi-objective optimization based on electromagnetics (EM) simulation is proposed. The GSDP method allowing fast searching for Pareto fronts for two and three objectives is elaborated in detail in this paper. The GSDP method is compared with the NSGA-II method using multi-objective problems in the DTLZ series, and the results show the GSDP method...
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A new diagnostic method for evaluation of cardiosurgery wound healing
PublicationOne of important and still unsolved problems in medicine is the question of objective and quantitative evaluation of post-surgery wound healing. The aim of this research is to analyse possibility and value of using the newly elaborated infrared imaging procedure – Active Dynamic Thermography (ADT) – for quantitative description of wound healing processes in cardiosurgery. Both, classical thermal figures of merit as well as ADT...
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AgileSafe – a method of introducing agile practices into safety-critical software development processes
PublicationThis article introduces AgileSafe, a new method of incorporating agile practices into critical software development while still maintaining compliance with the software assurance requirements imposed by the application domain. We present the description of the method covering the process of its application and the input and output artefacts.
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A study of the kinetics of bismuth telluride synthesis by an oxide reduction method
PublicationThe kinetics of a reduction of bismuth and tellurium oxides in a hydrogen atmosphere, leading to the formation of thermoelectric bismuth telluride is investigated. The evaluation of the reaction kinetics was based on a thermogravimetric analysis performed in non-isothermal conditions. A non-parametric analysis method and the Friedman method were used for the evaluation of the data. Additionally, for a better understanding of the...
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Discrete Green's function approach to disjoint domain simulations in 3D FDTD method
PublicationA discrete Green’s function (DGF) approach to couple 3D FDTD subdomains is developed. The total-field/scattered-field subdomains are simulated using the explicit FDTD method whilst interaction between them is computed as a convolution of the DGF with equivalent current sources measured over Huygens surfaces. In the developed method, the DGF waveforms are truncated using the Hann’s window. The error varies in the range -65 to -40...
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OpenGL accelerated method of the material matrix generation for FDTD simulations
PublicationThis paper presents the accelerated technique of the material matrix generation from CAD models utilized by the finite-difference time-domain (FDTD) simulators. To achieve high performance of these computations, the parallel-processing power of a graphics processing unit was employed with the use of the OpenGL library. The method was integrated with the developed FDTD solver, providing approximately five-fold speedup of the material...
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Polynomial description of dynamic impedance spectrogram—introduction to a new impedance analysis method
PublicationThis paper presents a polynomial description of spectrograms obtained using Dynamic Electrochemical Impedance Spectroscopy. A method to fit the polynomial degree correctly is discussed. A simple electrical system of a diode connected in parallel with a capacitor was used for testing. Dynamic impedance measurements during potentiodynamic polarization were conducted. This paper presents an alternative analysis method that allows...
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Crank–Nicolson FDTD Method in Media Described by Time-Fractional Constitutive Relations
PublicationIn this contribution, we present the Crank-Nicolson finite-difference time-domain (CN-FDTD) method, implemented for simulations of wave propagation in media described by time-fractional (TF) constitutive relations. That is, the considered constitutive relations involve fractional-order (FO) derivatives based on the Grünwald-Letnikov definition, allowing for description of hereditary properties and memory effects of media and processes....
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Improvement of Fingerprinting Method based on Hill Cipher by using Frequency Domain
PublicationThe main goal of this paper is to present the advantages of a digital fingerprinting in a frequency domain over a pixel domain, in case of VoD services (Video on Demand). The paper presents basic issues of a multimedia data protection by digital fingerprinting. It also describes threats to embedded fingerprints from both collusion attacks and from a transmission itself. Possible solution was presented on the example of the DCT...
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Method of Decision-Making Logic Discovery in the Business Process Textual Data
PublicationGrowing amount of complexity and enterprise data creates a need for novel business process (BP) analysis methods to assess the process optimization opportunities. This paper proposes a method of BP analysis while extracting the knowledge about Decision-Making Logic (DML) in a form of taxonomy. In this taxonomy, researchers consider the routine, semi-cognitive and cognitive DML levels as functions of BP conceptual aspects of Resources,...
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Method of selecting programming practices for the safety-critical software development projects
PublicationIn recent years a plan-driven approach traditionally used in safety-critical software development has been put to a test by rapidly changing technologies, more diverse group of clients and volatile market requirements. The need to deliver good quality systems, faster and at lower cost in comparison to competitors encouraged companies to look for more efficient solutions. Agile methodologies are known to successfully address these...
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An Efficient PEEC-Based Method for Full-Wave Analysis of Microstrip Structures
PublicationThis article introduces an efficient method for the equivalent circuit characterization and full-wave analysis of microstrip structures, leveraging the full-wave partial element equivalent circuit (PEEC). In particular, the multilayered Green's function is evaluated using the discrete complex-image method (DCIM) and employed to establish the mixed potential integral equations. The proposed strategy considers time delays for the...