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Wyniki wyszukiwania dla: COVID-19 MOLECULAR DOCKING MULTI-EPITOPES VACCINESMM-PBSA/MM-GBSA ANALYSIS SARS-COV-2 VARIANTS
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Multi-objective optimization for assessment of topological modification in UWB antennas
PublikacjaThis paper addresses an issue of systematic and rigorous assessment of effects of topological modifications on the performance of compact UWB antennas. Application of fast surrogate-assisted multi-objective optimization procedures allows us for obtaining, in a practically acceptable timeframe, a set of designs representing the best possible trade-offs between conflicting objectives (here, antenna size minimization and reduction...
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Approximate Quality Criteria for Difficult Multi-Objective Optimization Problems
PublikacjaThis paper introduces approximate analytic quality criteria useful in assessing the efficiency of evolutionary multi-objective optimization (EMO) procedures. We present a summary of extensive research into computing. In the performed comparative study we take into account the various approaches of the state-of-the-art, in order to objectively assess the EMO performance in highly dimensional spaces; where some executive criteria,...
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Approximate Quality Criteria for Difficult Multi-Objective Optimization Problems
PublikacjaThis paper introduces approximate analytic quality criteria useful in assessing the efficiency of evolutionary multi-objective optimization (EMO) procedures. We present a summary of extensive research into computing. In the performed comparative study we take into account the various approaches of the state-of-the-art, in order to objectively assess the EMO performance in highly dimensional spaces; where some executive criteria,...
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Synthesis, Molecular Structure, Anticancer Activity, and QSAR Study of N-(aryl/heteroaryl)-4-(1H-pyrrol-1-yl)Benzenesulfonamide Derivatives
PublikacjaA series of N-(aryl/heteroaryl)-4-(1H-pyrrol-1-yl)benzenesulfonamides were synthesized from 4-amino-N-(aryl/heteroaryl)benzenesulfonamides and 2,5-dimethoxytetrahydrofuran. All the synthesized compounds were evaluated for their anticancer activity on HeLa, HCT-116, and MCF-7 human tumor cell lines. Compound 28, bearing 8-quinolinyl moiety, exhibited the most potent anticancer activity against the HCT-116, MCF-7, and HeLa cell lines,...
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Low-cost multi-objective optimization and experimental validation of UWB MIMO antenna
PublikacjaPurpose–The purpose of this paper is to validate methodologies for expedited multi-objective designoptimization of complex antenna structures both numerically and experimentally.Design/methodology/approach–The task of identifying the best possible trade-offs between theantenna size and its electrical performance is formulated as multi-objective optimization problem.Algorithmic frameworks are described for finding Pareto-optimal...
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Low-Cost EM-Simulation-Driven Multi-Objective Optimization of Antennas
PublikacjaA surrogate-based method for efficient multi-objective antenna optimization is presented. Our technique exploits response surface approximation (RSA) model constructed from sampled low-fidelity antenna model (here, obtained through coarse-discretization EM simulation). The RSA model enables fast determination of the best available trade-offs between conflicting design goals. A low-cost RSA model construction is possible through...
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Multi-layered tissue head phantoms for noninvasive optical diagnostics
PublikacjaExtensive research in the area of optical sensing for medical diagnostics requires development of tissue phantoms with optical properties similar to those of living human tissues. Development and improvement of in vivo optical measurement systems requires the use of stable tissue phantoms with known characteristics, which are mainly used for calibration of such systems and testing their performance over time. Optical and mechanical...
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Long range molecular dynamics study of interactions of the eukaryotic glucosamine-6-phosphate synthase with fructose-6-phosphate and UDP-GlcNAc
PublikacjaGlucosamine-6-phosphate synthase (EC 2.6.1.16) is responsible for catalysis of the first and practically irreversible step in hexosamine metabolism. The final product of this pathway, uridine 5 diphospho Nacetyl- d-glucosamine (UDP-GlcNAc), is an essential substrate for assembly of bacterial and fungal cell walls. Moreover, the enzyme is involved in phenomenon of hexosamine induced insulin resistance in type II diabetes, which...
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Approximate Criteria for the Evaluation of Truly Multi-Dimensional Optimization Problems
PublikacjaIn this paper we propose new improved approximate quality criteria useful in assessing the efficiency of evolutionary multi-objective optimization (EMO). In the performed comparative study we take into account the various EMO algorithms of the state-of-the-art, in order to objectively assess the EMO performance in highly dimensional spaces. It is well known that useful executive criteria, such as those based on the true Pareto...
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Extracellular Matrix Proteins Expression Profiling in Chemoresistant Variants of the A2780 Ovarian Cancer Cell Line
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P-666 Detecting gene variants correlated with MII oocytes developed during ovarian stimulation
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n-butyl 2-(3-chloro-1,2-dihydropyrazin-2-ylidene)-2-cyanoacetate
PublikacjaStrukturę C11H12ClN3O2 wyznaczono metodą rentgenowskiej analizy strukturalnej. Geometria i długości wiązań w pierścieniu pirazynowym są typowe dla tej klasy związków. Cała cząsteczka, poza ogonem n-butylowym, jest płaska (r.m.s. 0.0131(1)Å). Występujące intramolekularne wiązanie wodorowe N2-H2BO1 tworzy S(6) pierścień stabilizując całą cząsteczkę. W sieci krystalicznej obserwuje się nieuporządkowanie statyczne dla reszty...
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A Generalized SDP Multi-Objective Optimization Method for EM-Based Microwave Device Design
PublikacjaIn 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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[N,N'-Bis(2,6-diisopropylphenyl)pentane-2,4-diamine(1-)-2[kappa]2N,N']-[mu]2-chlorido-1:2[kappa]2Cl:Cl-chlorido-2[kappa]Cl-bis(1,2-dimethoxyethane-1[kappa]2O,O')iron(II)lithium
PublikacjaIn the title compound, [FeLi(C29H41N2)Cl2(C4H10O2)2], theFeII atom is coordinated by two N and two Cl atoms,generating a distorted FeN2Cl2 tetrahedral geometry. Additionally,one of the chloride atoms bridges to a lithium ion,which is solvated by two dimethoxyethane molecules and iscoordinated in a distorted trigonal-bipyramidal environment.The central Fe, Cl (*2) and Li atoms are coplanar with amaximum deviation of 0.034 A ° .
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Magnetic Signature Description of Ellipsoid-Shape Vessel Using 3D Multi-Dipole Model Fitted on Cardinal Directions
PublikacjaThe article presents a continuation of the research on the 3D multi-dipole model applied to the reproduction of magnetic signatures of ferromagnetic objects. The model structure has been modified to improve its flexibility - model parameters determined by optimization can now be located in the cuboid contour representing the object's hull. To stiffen the model, the training dataset was expanded to data collected from all four cardinal...
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Performance of the AMOEBA Water Model in the Vicinity of QM Solutes: A Diagnosis Using Energy Decomposition Analysis
PublikacjaThe importance of incorporating solvent polarization effects into the modeling of solvation processes has been well-recognized, and therefore a new generation of hybrid quantum mechanics/molecular mechanics (QM/MM) approaches that accounts for this effect is desirable. We present a fully self-consistent, mutually polarizable QM/MM scheme using the AMOEBA force field, in which the total energy of the system is variationally minimized...
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Reactive imines: Addition of 2-aminopyrimidine to the imine bond and isolation of the aminal from the equilibrium mixture aminal/imine
PublikacjaThe reaction between o-vanillin and 2-aminopyrimidine leads to the formation of a single crystalline product: aminal, 1, which results from the reaction of the initially formed imine with 2-aminopyrimidine. The reaction was followed by the NMR spectroscopy. VT NMR studies prove that in solution two major species are observed: aminal and imine and their ratio depends on the time or/and temperature with the imine content increasing...
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Evaluative analysis of 2- and 3-level DC/DC converters for high-voltage high-power applications
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Role of miR-15b/16–2 cluster network in endometrial cancer: An in silico pathway and prognostic analysis
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Computationally Efficient Multi-Objective Optimization of and Experimental Validation of Yagi-Uda Antenna
PublikacjaIn this paper, computationally efficient multi-objective optimization of antenna structures is discussed. As a design case, we consider a multi-parameter planar Yagi-Uda antenna structure, featuring a driven element, three directors, and a feeding structure. Direct optimization of the high-fidelity electromagnetic (EM) antenna model is prohibitive in computational terms. Instead, our design methodology exploits response surface...
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In the search for experimental and quantumchemical evidence for zwitterionic nature of (2 E )-3-[4-(dimethylamino)phenyl]-2-nitroprop-2-enenitrile – An extreme example of donor–π–acceptor push–pull molecule
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Multi-objective optimization of the ORC axial turbine for a waste heat recovery system working in two modes: cogeneration and condensation
PublikacjaDue to the demand of the district heating network and electric power grid ORC turbines can operate in the condensation and cogeneration modes. This approach requires the design of an expander which is characterized by high efficiency in each mode of operation. The paper is devoted to a multi-objective efficiency optimization of a one stage axial ORC turbine working on MM (Hexamethyldisiloxane). An Implicit Filtering algorithm (IF)...
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Structural analysis and physico-chemical characterization of mononuclear manganese(II) and polynuclear copper(II) complexes with pyridine-based alcohol
PublikacjaTwo novel manganese(II) and copper(II) complexes, mononuclear [Mn(H2O)2(2-(CH2)2OHpy)2](NO3)2 (1) and polynuclear [Cu(SO4)(2-(CH2)2OHpy)2]n (2), based on 2-(hydroxyethyl)pyridine (2-(CH2)2OHpy) were synthesised and fully characterised using X-ray structure analysis as well as spectroscopic, magnetic and thermal methods. Both central metal ions Mn(1) and Cu(1) are coordinated by two N,O-donor 2-(CH2)2OHpy ligands and possess an...
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Morphological and molecular genetic diversity analysis using SSR markers in Jackfruit (Artocarpus heterophyllus Lam.) genotypes for pulp colour
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Experimental study of the multi-disc negative brake for a hydraulic motor
PublikacjaThis paper describes the methodology for experimental testing of a multi-disc brake. The construction of this brake was also present. The brake is dedicated to hydraulic motors with a small working volume. Experimental tests were carried out on a brake with plates immersed in oil and, for comparison, tests were carried out on a dry brake. As a result of the tests, the permissible torque (load) that is able to transfer the brake...
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Carbonic anhydrase inhibitors. Synthesis, and molecular structure of novel series N-substituted N'-(2-arylmethylthio-4-chloro-5- methylbenzenesulfonyl)guanidines and their inhibition of human cytosolic isozymes I and II and the transmembrane tumor-associated isozymes IX and XII
PublikacjaA series of novel N-substituted N'-(2-arylmethylthio-4-chloro-5-methylbenzenesulfonyl)guanidines 9 e41 have been synthesized and investigated as inhibitors of four isoforms of zinc enzyme carbonic anhydrase (CA.EC 4.2.1.1), that is the cytosolic CA I and II, and cancer-associated isozymes CA IX and XII. Against the human CA I investigated compounds showed KI in the range of 87e6506 nM, toward hCA II ranging from 7.8 to 4500 nM,...
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Earth wires currents calculation by tableau analysis
PublikacjaThe paper presents a new method to compute a phase-to-earth fault current distribution in overhead transmission line. The method is based on the tableau analysis of an unbalanced, multi-wire model of a transmission line. It allows for the calculation of current distribution in overhead earth wires along the transmission line. Additionally, it may be used to calculate currents in a tower’s earthing system as well as voltages over...
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Pareto Ranking Bisection Algorithm for Expedited Multi-Objective Optimization of Antenna Structures
PublikacjaThe purpose of this letter is introduction of a novel methodology for expedited multi-objective design of antenna structures. The key component of the presented approach is fast identification of the initial representation of the Pareto front (i.e., a set of design representing the best possible trade-offs between conflicting objectives) using a Pareto-ranking bisection algorithm. The algorithm finds a discrete set of Pareto-optimal...
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Adapting a General Tool to Monitoring Multi-Agent Systems Through Virtual Host Layer Extenstion
PublikacjaNagios is a free software for IT infrastructure monitoring. Out-of-the-box it is not suited for monitoring multi-agent systems, because agents may dynamically join and leave the system or change roles. But Nagios' flexible configuration makes extensions possible. This paper presents and verifies Nagios configuration and extensions for monitoring multi-agent systems.
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SFEM Analysis of Beams with Scaled Lengths including Spatially Varying and Cross-Correlated Concrete Properties
PublikacjaThis paper presents the results obtained for plain concrete beams under four-point bending with spatially varying material properties. Beams of increasing length but constant depth were analyzed using the stochastic finite element method. Spatial fluctuation of a uniaxial tensile strength, fracture energy and elastic modulus was defined within cross-correlated random fields. The symmetrical Gauss probability distribution function...
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Ekspertyza historyczna uzasadniająca wniosek o włączenie budynków przy ul. Orłowskiej 17 i 19 do Wojewódzkiego Rejestru Zabytków
PublikacjaExpertyza wskazuje na wartości zabytkowe dwóch domów rybacko-letniskowych przy ulicy Orłowskiej 17 i 19, znajdujących się w zespole z pensjonatem "Czerwony Dwór" przy ul. Orłowskiej 15
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Multi-level Virtualization and Its Impact on System Performance in Cloud Computing
PublikacjaThe results of benchmarking tests of multi-level virtualized environments are presented. There is analysed the performance impact of hardware virtualization, container-type isolation and programming level abstraction. The comparison is made on the basis of a proposed score metric that allows you to compare different aspects of performance. There is general performance (CPU and memory), networking, disk operations and application-like...
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Analysis of Reconstituted Tripartite Complex Supports Avidity-based Recruitment of Hsp70 by Substrate Bound J-domain Protein
PublikacjaHsp70 are ubiquitous, versatile molecular chaperones that cyclically interact with substrate protein(s). The initial step requires synergistic interaction of a substrate and a J-domain protein (JDP) cochaperone, via its J-domain, with Hsp70 to stimulate hydrolysis of its bound ATP. This hydrolysis drives conformational changes in Hsp70 that stabilize substrate binding. However, because of the transient nature of substrate and JDP...
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On the derivatives $\partial^{2}P_{\nu}(z)/\partial\nu^{2}$ and $\partial Q_{\nu}(z)/\partial\nu$ of the Legendre functions with respect to their degrees
PublikacjaWe provide closed-form expressions for the degree-derivatives $[\partial^{2}P_{\nu}(z)/\partial\nu^{2}]_{\nu=n}$ and $[\partial Q_{\nu}(z)/\partial\nu]_{\nu=n}$, with $z\in\mathbb{C}$ and $n\in\mathbb{N}_{0}$, where $P_{\nu}(z)$ and $Q_{\nu}(z)$ are the Legendre functions of the first and the second kind, respectively. For $[\partial^{2}P_{\nu}(z)/\partial\nu^{2}]_{\nu=n}$, we find that % \begin{displaymath} \frac{\partial^{2}P_{\nu}(z)}{\partial\nu^{2}}\bigg|_{\nu=n} =-2P_{n}(z)\Li_{2}\frac{1-z}{2}+B_{n}(z)\ln\frac{z+1}{2}+C_{n}(z), \end{displaymath} % where...
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Multi-Taper-Based Automatic Correction of Non-Anechoic Antenna Measurements
PublikacjaPrototype measurements belong to the key steps in the development of antenna structures. Although accurate validation of their far-field performance can be realized in dedicated facilities, such as anechoic chambers, the high cost of their construction and maintenance might not be justified if the main goal of measurements is to support teaching or low-budget research. Instead, they can be performed in non-anechoic conditions and...
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Comparison of Single and Multi-Population Evolutionary Algorithm for Path Planning in Navigation Situation
PublikacjaIn this paper a comparison of single and multi-population evolutionary algorithm is presented. Tested algorithms are used to determine close to optimal ship paths in collision avoidance situation. For this purpose a path planning problem is defined. A specific structure of the individual path and fitness function is presented. Principle of operation of single-population and multi-population evolutionary algorithm is described....
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Efficient Multi-Objective Simulation-Driven Antenna Design Using Co-Kriging
PublikacjaA methodology for fast multi-objective antenna optimization is presented. Our approach is based on response surface approximation (RSA) modeling and variable-fidelity electromagnetic (EM) simulations. In the design process, a computationally cheap RSA surrogate model constructed from sampled coarse-discretization EM antenna simulations is optimized using a multi-objective evolutionary algorithm. The initially determined Pareto...
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Multi-domain and Context-Aware Recommendations Using Contextual Ontological User Profile
PublikacjaRecommender Systems (RS) became popular tools in many Web services like Netflix, Amazon, or YouTube, because they help a~user to avoid an information overload problem. One of the types of RS are Context-Aware RS (CARS) which exploit contextual information to provide more adequate recommendations. Cross-Domain RS (CDRS) were created as a response to the data sparsity problem which occurs when only few users can provide reviews or...
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NbIr 2 B 2 and TaIr 2 B 2 – New Low Symmetry Noncentrosymmetric Superconductors with Strong Spin–Orbit Coupling
PublikacjaSuperconductivity was first observed more than a century ago, but the search for new superconducting materials remains a challenge. The Cooper pairs in superconductors are ideal embodiments of quantum entanglement. Thus, novel superconductors can be critical for both learning about electronic systems in condensed matter and for possible application in future quantum technologies. Here two previously unreported materials, NbIr2B2...
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3-[(E)-2-(5,7-dichloro-8-hydroxyquinolin-2-yl)vinyl]-4-hydroxyphenyl acetate
PublikacjaTytułowy związek otrzymano w reakcji 2,5 dihydroksybenzaldehydu z równomolową ilością 5,7-dichloro-2-metylochinolin-8-olu. Strukturę C19H13Cl2NO4 wyznaczono metodą rentgenowskiej analizy strukturalnej. Zawarte w komórce elementarnej cząsteczki posiadają konfiguracje E a długości wiązań C=C wynoszą w tym przypadku C10-C11 1.328(3) Å oraz C29-C30 1.330(3) Å. Cząsteczki otrzymanego związku stabilizowane są przez układ...
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Multi-objective weather routing of sailboats considering wave resistance
PublikacjaThe article presents a method to determine the route of a sailing vessel with the aid of deterministic algorithms. The method assumes that the area in which the route is to be determined is limited and the basic input data comprise the wind vector and the speed characteristic of the vessel. Compared to previous works of the authors, the present article additionally takes into account the effect of sea waves with the resultant resistance...
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Novel Vision Monitoring Method Based on Multi Light Points for Space-Time Analysis of Overhead Contact Line Displacements
PublikacjaThe article presents an innovative vision monitoring method of overhead contact line (OCL) displacement, which utilizes a set of LED light points installed along it. A light point is an, LED fed from a battery. Displacements of the LED points, recorded by a camera, are interpreted as a change of OCL shape in time and space. The vision system comprises a camera, properly situated with respect to the OCL, which is capable of capturing...
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Measurement of sub-nanometer molecular layers with ISFET without a reference electrode dependency
PublikacjaA new method of detection and measurement with sub-nanometer resolution of layers adsorbed or bonded to the ISFET's gate dielectric was presented. The sensitivity of this method is high enough to detect even partial mono-layer covering. The transconductance measurement of the ISFET provides independence of the output signal from pH changes and the driving electrode electrochemical potential instabilities. The stable reference electrode...
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Low-Molecular Pyrazine-Based DNA Binders: Physicochemical and Antimicrobial Properties
PublikacjaPyrazine 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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On the modelling of anisotropy and destructuration of soft clays within the multi-laminate framework.
PublikacjaZaproponowano nowy model konstytutywny dla słabonośnych gruntów drobnoziarnistych, w którym anizotropię cech wytrzymałościowych połączono ze zmianami struktury szkieletu gruntowego. Model ten został sformułowany w ramach tzw. modeli wielopłaszczyznowych (multi-laminate) bazujących na teorii sprężysto-plastyczności. Przedstawiono praktyczne zastosowanie modelu do obliczeń nasypu drogowego na podłożu słabonośnym metodą elementów...
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Design Space Reduction for Expedited Multi-Objective Design Optimization of Antennas in Highly-Dimensional Spaces
PublikacjaA surrogate-based technique for efficient multi-objective antenna optimization is discussed. Our approach exploits response surface approximation (RSA) model constructed from low-fidelity antenna model data (here, obtained through coarse-discretization electromagnetic simulations). The RSA model enables fast determination of the best available trade-offs between conflicting design goals. The cost of RSA model construction for multi-parameter...
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Influence of a lipid bilayer on the conformational behavior of amphotericin B derivatives - A molecular dynamics study.
PublikacjaAmphotericin B (AmB) is an effective but very toxic antifungal antibiotic. In our laboratory a series of AmB derivatives of improved selectivity of action was synthesized and tested. To understand molecular basis of this improvement, comparative conformational studies of amphotericin B and its two more selectivederivatives were carried out in an aqueous solution and in a lipid membrane. These molecular simulation studies revealed...
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The labor market in industrial cluster analysis
PublikacjaThe paper offers a description of methodologies used in industrial cluster analysis in conjunction with the labor market analysis. The author explores many tools utilized in cluster identi-fication: quantitative methods (LQ, shift-share), qualitative methods (MSQA) and mixed tools (cluster analysis in conjunction with discriminant analysis, spider diagram, GEM model, ne-twork analysis). Each tool is described in terms of its connection...
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Homocitrate synthase gene as a new molecular target in diagnostics of Candida spp. infections
PublikacjaNew potential molecular target which will be investigated during this research (homocitrate synthase gen) is the innovative target other than ribosomal DNA. This gene encodes enzyme present only in fungi and some Archaea what significantly increases specificity. It also reduces risk of contamination or influence of other factors (reaction with other DNA present in sample derived from bacteria or host cells) what excludes false...
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Preferential solvation in (amide+alcohol) binary mixtures. Part 2. The N-methylpyrrolidinone+methanol mixture at T = 313.15 K: thermodynamic resultsand molecular dynamics calculations.
PublikacjaBadano zjawisko preferencyjnej solwatacji amidu (N-metylopyrrolidonu) przez metanol wykorzystując dwie uzupełniające się metody: bezpośrednich pomiarów własności termodynamicznych roztworu oraz symulacji komputerowych. W metodzie pierwszej dokonano pomiarów wielkości termodynamicznych takich jak: nadmiarowa energia swobodna mieszania, nadmiarowa objętość mieszania oraz współczynnika ściśliwości izotermicznej mieszaniny,...
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Molecular Insight into the Self-Assembly Process of Cellulose Iβ Microfibril
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Molecular dynamics-based model of VEGF-A and its heparin interactions
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Hybrid Multi-Criteria Method of Analyzing the Location of Distributed Renewable Energy Sources
PublikacjaThis paper presents the development and the application of a hybrid multi-criteria method, the combination of the Analytic Hierarchy Process (AHP), and numerical taxonomy (NT),to support the decision making on the location of distributed renewable energy sources meetingvarious types of assessment criteria. Finding criteria weights, using the AHP method, eliminates thedisadvantage of NT—which, in current form, is defined by its...
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Interactive information and decision support system for urban and industrial air quality management based on multi-agent system
PublikacjaThis article presents conception of interactive information and decision support system for urban and industrial air quality management. The emphasis of the project is on real-time analysis and multi-media information, and the support of distributed and mobile clients through the Internet. The approach integrates meteorological data and forecasts, air quality and emission monitoring, dynamic 3D simulation modelling and forecasting,...
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W-dominance: Tradeoff-inspired dominance relation for preference-based evolutionary multi-objective optimization
PublikacjaThe paper presents a method of incorporating decision maker preferences into multi-objective meta-heuristics. It is based on tradeoffcoefficients and extends their applicability from bi-objective to multi-objective. The method assumes that a decision maker specifies a priori each objective’s importance as a weight interval. Based on this, w-dominance relation is introduced, which extends Pareto dominance. By replacing reference...
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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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Molecular Dynamics simulations of thermal conductivity of penta-graphene
PublikacjaThe thermal conductivity of penta-graphene (PG), a new two dimensional carbon allotrope and its dependence on temperature, strain, and direction are studied in this paper. The thermal conductivity of PG is investigated using a non-equilibrium molecular dynamics simulation (NEMD) with the Two Region Method by applying the optimized Tersoff interatomic potential. Our study shows that the thermal conductivity of PG (determined for...
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Multi-fidelity robust aerodynamic design optimization under mixed uncertainty
PublikacjaThe objective of this paper is to present a robust optimization algorithm for computationally efficient airfoil design under mixed (inherent and epistemic) uncertainty using a multi-fidelity approach. This algorithm exploits stochastic expansions derived from the Non-Intrusive Polynomial Chaos (NIPC) technique to create surrogate models utilized in the optimization process. A combined NIPC expansion approach is used, where both...
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Memetic approach for multi-objective overtime planning in software engineering projects
PublikacjaSoftware projects often suffer from unplanned overtime due to uncertainty and risk incurred due to changing requirement and attempt to meet up with time-to-market of the software product. This causes stress to developers and can result in poor quality. This paper presents a memetic algorithmic approach for solving the overtime-planning problem in software development projects. The problem is formulated as a three-objective optimization...
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Anisotropic mechanical behavior and auxeticity of penta-graphene: Molecular statics/molecular dynamics studies
PublikacjaWe investigate the mechanical properties of penta-graphene (PG), a recently proposed two-dimensional carbon allotrope using atomistic simulation techniques combined with the empirical description of interatomic interactions. We report on the dependence of its three in-plane mechanical moduli (i.e. Young's modulus, Poisson's ratio and shear modulus) on the deformation direction, strain and temperature. We show that PG displays a...
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Molecular aspects of the interaction between amphotericin B and a phospholipid bilayer: molecular dynamics studies.
PublikacjaAmfoterycyna B jest antybiotykiem z grupy polienów makrolidowych. Stosowany jest on w leczeniu układowych infekcji grzybowych. Wiadomo że związek ten oddziałuje ze składnikami błon lipidowych i tworzy kanały. W przedstawianej pracy prezentowane są wyniki symulacji przeprowadzonej dynamiką molekularną układu składającego się z 200 cząsteczek lipidów DMPC i jednej cząsteczki amfoterycyny ułożonej na powierzchni błony. Z przeprowadzonej...
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The first compound with an unusual type of anion, [Li(SR)2]-:bis(µ2-aqua-d2)tetrakis(aqua-d2)]dilithium(I)bis[bis(tri-tert-butoxysilanethiolato-k2O,S)lithate(I)]dihydrate-d2
PublikacjaTytułowy związek [Li2(D2O)6][Li(C9H27SSiO3)2]2*2D2O, jest pierwszym związkiem z wiązaniem S-M (M-metal alkaliczny), zawierającym niespotykany typ anionu litanowego: [Li(SR)2]-,gdzie R=Si{OC{CH3)3}3. Centrum symetrii związku znajduję się pośrodku pierścienia Li2O2 wchodzącego w skład kationu. Wszystkie atomy litu budujące rdzenie kationów - LiO4 i anionów - LiO2S2, są czterokoordynacyjne. Jednoujemne aniony [Li(SR)2]- są dobrze...
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Structural Properties and Water Uptake of SrTi1−xFexO3−x/2−δ
PublikacjaIn this work, Fe-doped strontium titanate SrTi1−xFexO3−x/2−δ, for x = 0–1 (STFx), has been fabricated and studied. The structure and microstructure analysis showed that the Fe amount in SrTi1−xFexO3−x/2−δ has a great influence on the lattice parameter and microstructure, including the porosity and grain size. Oxygen nonstoichiometry studies performed by thermogravimetry at different atmospheres showed that the Fe-rich compositions...
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Assessment of the Accuracy of a Virtual Multi-Channel Temperature Measuring Instrument
PublikacjaThe multi-channel temperature measurement system developed works with NTC thermistors. The article presents the results of theoretical and empirical evaluation of accuracy obtained in measurement channels. The basis for the theoretical assessment is the mathematical model for each of the measurement channels and the characteristics of the system elements included in the circuits of the measurement channel. Two different methods were...
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Bio and slide biobearings, their lubrication by non-newtonian fluids and application in non-conventional systems. Vol. 2, The theory of human joint unsteady lubrication.
PublikacjaW monografii przedstawiono zasady niestacjonarnego smarowania stawów człowieka o odkształcalnych chrząstkach i powierzchniach kostnych w polach indukcji magnetycznej. W opisie stochastycznym uwzględnione zostały nienewtonowskie, lepkosprężyste właściwości cieczy synowialnych jako czynnika smarującego. Monografia prezentuje rozkłady wartości ciśnienia i nośności stawów człowieka w warunkach niestacjonarnego smarowania dla drgań...
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High-Speed Binary-to-Residue Converter Design Using 2-Bit Segmentation of the Input Word
PublikacjaIn this paper a new approach to the design of the high-speed binary-to-residue converter is proposed that allows the attaining of high pipelining rates by eliminating memories used in modulo m generators. The converter algorithm uses segmentation of the input binary word into 2-bit segments. The use and effects of the input word segmentation for the synthesis of converters for five-bit moduli are presented. For the number represented...
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Simple multi-laminate model for soft soils incorporating structural anisotropy and destructuration
PublikacjaZaproponowano nowy model konstytutywny należący do rodziny tzw. modeli wielopłaszczyznowych (multi-laminate) dla gruntów słabonośnych. Oryginalnymi rozwiązaniami w modelu są: wprowadzenie kierunkowo zależnej prekonsolidacji oraz uwzględnienie zmian anizotropii wytrzymałości na ściskanie podczas destrukturyzacji naturalnych gruntów słabonośnych. Model zweryfikowano dla podstawowych badań elementowych.
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Ekspertyza(2)
PublikacjaEkspertyza dotycząca odrzucenia odwołania złożonego przez firmę MLU Sp. z o.o. z siedzibą w Katowicach, ul. Połomińska 16 40-585 Katowice w Krajowej Izbie Odwoławczej przy Prezesie Urzędu Zamówień Publicznych, ul. Postępu 17a 02-676 Warszawa, wobec treści ogłoszenia o zamówieniu opublikowanym dnia 8 maja 2013r. w Dzienniku Urzędowym Unii Europejskiej pod numerem 151218-2013, dotyczącym postępowania o udzielenie zamówienia publicznego...
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Expression of Osteoblast-Specific Factor 2 (OSF-2, Periostin) Is Associated with Drug Resistance in Ovarian Cancer Cell Lines
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Self-Organization in Multi-Agent Systems Based on Examples of Modeling Economic Relationships between Agents
PublikacjaThe goal of the research was to observe and analyze self-organization patterns in Multi-Agent Systems (MAS) by modeling basic economic relationships between agents forming a closed loop of relations necessary for their survival. The paper describes a worked-out MAS including an example of a production cycle and used economic rules. A special focus is put on behavior rules and decision systems of an individual agent such as: product...
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Multi-sensor monitoring of the corrosion rate and the assessment of the efficiency of a corrosion inhibitor in utility water installations
PublikacjaThis paper presents an implementation of the monitoring of the corrosion rate and the assessment of the efficiency of a corrosion inhibitor in a utility water installation using an automated corrosion monitoring system. Due to the fact that the corrosion inhibitor was added to water intended for human consumption, it was necessary to build a multi-sensor monitoring system. In order to implement corrosion monitoring using a linear...
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Modified Preisach model of hysteresis in multi air gap ferrite core medium frequency transformer
PublikacjaThis article presents the modified Preisach model of hysteresis for a 3-phase medium frequency transformer in a 100 kW dual active bridge converter. The transformer magnetic core is assembled out of ferrite I-cores, which results in multiple parasitic air gaps. For this transformer, the hysteresis loops were measured and parameters of the Preisach model were determined. The Preisach distribution function is approximated with a...
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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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Some variants of perfect graphs related to the matching number, the vertex cover and the weakly connected domination number
PublikacjaGiven two types of graph theoretical parameters ρ and σ, we say that a graph G is (σ, ρ)- perfect if σ(H) = ρ(H) for every non-trivial connected induced subgraph H of G. In this work we characterize (γw, τ )-perfect graphs, (γw, α′)-perfect graphs, and (α′, τ )-perfect graphs, where γw(G), τ (G) and α′(G) denote the weakly connected domination number, the vertex cover number and the matching number of G, respectively. Moreover,...
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Same but different — Molecular comparison of human KTI12 and PSTK
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Molecular dynamics simulations of the growth of poly(chloro-para-xylylene) films
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The molecular mechanism of genistein action in lysosomal storage diseases: A transcriptomic approach
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The Application of a Multi-Criteria Decision-Making for Indication of Directions of the Development of Renewable Energy Sources in the Context of Energy Policy
PublikacjaThis paper presents the application of multi-criteria decision-making (MCDM) for evaluating what technologies using renewable energy sources (RES) for electricity production have the chance to develop in Poland under the current socio-economic conditions. First, the Analytical Hierarchy Process (AHP) method was used to determine the weights of the optimization criteria. Five main criteria and 30 sub-criteria were identified. Next,...
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An Alternative Proof of a Lower Bound on the 2-Domination Number of a Tree
PublikacjaA 2-dominating set of a graph G is a set D of vertices of G such that every vertex not in D has a at least two neighbors in D. The 2-domination number of a graph G, denoted by gamma_2(G), is the minimum cardinality of a 2-dominating set of G. Fink and Jacobson [n-domination in graphs, Graph theory with applications to algorithms and computer science, Wiley, New York, 1985, 283-300] established the following lower bound on the 2-domination...
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Molecular Simulations of Rhodopsin Tetrameter
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Advances in Atomic and Molecular Spectroscopy
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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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Multi-Agent Signal Filtering for Electrical Energy Demand Management
PublikacjaConsumers participating in electrical energy Demand Response (DR) programs may be exposed to energy-use related decisions at instants of time which are generally hard to predict. This is especially cumbersome to residential consumers who are less capable of investing in special equipment, or devoting significant time to analyze information and take decisions. To ease residential consumer participation, a multi-agent system proposed...
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Gender approaches to evolutionary multi-objective optimization using pre-selection of criteria
PublikacjaA novel idea to perform evolutionary computations (ECs) for solving highly dimensional multi-objective optimization (MOO) problems is proposed. Following the general idea of evolution, it is proposed that information about gender is used to distinguish between various groups of objectives and identify the (aggregate) nature of optimality of individuals (solutions). This identification is drawn out of the fitness of individuals...
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Molecular mechanism of proton-coupled ligand translocation by the bacterial efflux pump EmrE
PublikacjaThe current surge in bacterial multi-drug resistance (MDR) is one of the largest challenges to public health, threatening to render ineffective many therapies we rely on for treatment of serious infections. Understanding different factors that contribute to MDR is hence crucial from the global “one health” perspective. In this contribution, we focus on the prototypical broad-selectivity proton-coupled antiporter EmrE, one of the...
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Multi-region fuzzy logic controller with local PID controllers for U-tube steam generator in nuclear power plant
PublikacjaIn the paper, analysis of multi-region fuzzy logic controller with local PID controllers for steam generator of pressurized water reactor (PWR) working in wide range of thermal power changes is presented. The U-tube steam generator has a nonlinear dynamics depending on thermal power transferred from coolant of the primary loop of the PWR plant. Control of water level in the steam generator conducted by a traditional PID controller...
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Seasonal Patterns and Trends in Dermatoses in Poland
PublikacjaThe amount of data available online is constantly increasing, including search behavior and tracking trends in domains such as Google. Analyzing the data helps to predict patient needs and epidemiological events more accurately. Our study aimed to identify dermatology-related terms that occur seasonally and any search anomalies during the SARS-CoV-2 pandemic. Methods: The data were gathered using Google Trends, with 69 entries...
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Wavelet analysis of frequency of air bubble departure
PublikacjaPrzedstawiono wyniki nieliniowej analizy częstotliwośći generowania pęcherzyków powietrza z dysz o średnicy 0.75 mm, 1.61 mm oraz 2.76 mm umieszczonych 15 cm poniżej poziomu wody.
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Task Assignments in Logistics by Adaptive Multi-Criterion Evolutionary Algorithm with Elitist Selection
PublikacjaAn evolutionary algorithm with elitist selection has been developed for finding Pareto-optimal task assignments in logistics. A multi-criterion optimization problem has been formulated for finding a set of Pareto- optimal solutions. Three criteria have been applied for evaluation of task assignment: the workload of a bottleneck machine, the cost of machines, and the numerical performance of system. The machine constraints have...
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Expedited Multi-Objective Design Optimization of Miniaturized Microwave Structures Using Physics-Based Surrogates
PublikacjaIn this paper, a methodology for fast multi-objective design optimization of compact microwave circuits is presented. Our approach exploits an equivalent circuit model of the structure under consideration, corrected through implicit and frequency space mapping, then optimized by a multi-objective evolutionary algorithm. The correction/optimization of the surrogate is iterated by design space confinement and segmentation based on...
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Sensitive simultaneous determination of 19 fluorobenzoic acids in saline waters by solid-phase extraction and liquid chromatography–tandem mass spectrometry
PublikacjaA solid-phase extraction (SPE) procedure using C18 stationary phase was optimized for the preconcentration of 19 fluorinated derivatives of benzoic acid (FBA): mono-, di-, tri-, and tetrafluorosubstituted in the ring, trifluoromethylbenzoic acid and 3,5-bistrifluoromethyl benzoic acid from undiluted salt-rich (>20%) reservoir waters. Quantitative (>90%) retention/elution of 16 out of 19 analyte compounds was achieved allowing a...
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Investigation of sweet substances of different molecular structure by potentiometric taste sensor with all solid state electrodes
PublikacjaA five channel potentiometric taste sensor consisting of an array of All Solid State Electrodes (ASSESs) with different lipid-polymer membranes has been developed. The electrodes are constructed of glassy carbon discs with electrochemically deposited poly(3,4-ethylenedioxythiophene) (PEDOT) acting as ion to electron transducer. The outer layer of the electrode is lipid-polymer membrane. Lipid substances immobilized in PVC membranes...
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Potassium Tri-tert-butoxysilanethiolates: Synthesis, Properties, and Crystal and Molecular Structures of [(tBuO)3SiSK]6[THF]2·2THF, {[(tBuO)3SiS]2K2}n, and [(tBuO)3SiSK]4[H2O]4·C6H6
PublikacjaW reakcji tri-tert-butoksysilanotiolu z potasem otrzymano trzy nowe związki:[(tBuO)3SiSK]6[THF]2·2THF, {[(tBuO)3SiS]2K2}n, i[(tBuO)3SiSK]4[H2O]4·C6H6. Stanowią one dogodne substraty w syntezach kompleksów silanotiolanowych metali przejściowych. Charakteryzują się one również różnorodnością tworzonych układów. Rentgenowska analiza strukturalna wykazała, iż tworzą one trzy typy makrocząsteczkowych układów, w których...
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Multi-Criteria Knowledge-Based Recommender System for Decision Support in Complex Business Processes
PublikacjaIn this paper, we present a concept of a multi-criteria knowledge-based Recommender System (RS) designed to provide decision support in complex business process (BP) scenarios. The developed approach is based on the knowledge aspects of Stylistic Patterns, Business Sentiment and Decision-Making Logic extracted from the BP unstructured texts. This knowledge serves as an input for a multi-criteria RS algorithm. The output is prediction...
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Toward consensus in the analysis of urinary 8‐oxo‐7,8‐dihydro‐2′‐deoxyguanosine as a noninvasive biomarker of oxidative stress
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Rapid multi-objective simulation-driven design of compact microwave circuits
PublikacjaA methodology for rapid multi-objective design of compact microwave circuits is proposed. Our approach exploits point-by-point Pareto set identification using surrogate-based optimization techniques, auxiliary equivalent circuit models, and space mapping as the major model correction method. The proposed technique is illustrated and validated through the design of a compact rat-race coupler. A set of ten designs being trade-offs...
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Structural elucidation of transmembrane transporter protein bilitranslocase: Conformational analysis of the second transmembrane region TM2 by molecular dynamics and NMR spectroscopy
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The extended version of restriction analysis approach for the examination of the ability of low-molecular-weight compounds to modify DNA in a cell-free system
PublikacjaOne of the primary requirements in toxicology is the assessment of ability of chemicals to induce DNA covalent modification. There are several well-established methods used for this purpose such as 32P-Postlabeling or HPLC-MS. However, all of these approaches have difficult to overcome limitations, which prevents their use in genotoxin screening. Here, we describe the simple protocol exploiting specificity of restriction enzymes...
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Free volume in physical absorption of carbon dioxide in ionic liquids: Molecular dynamics supported modeling
PublikacjaUnderstanding the mechanisms underlying the carbon dioxide (CO2) absorption in ionic liquids (ILs) is the key to their efficient utilization in industrial flue gas treatment. One of the parameters considered substantially important in the process is the Free Volume. In this study, the Fractional Free Volume (FFV) of 73 ILs was calculated using Molecular Dynamics (MD). A quantitative Structure-Property Relationship (QSPR) study...
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Convenient and Efficient Synthesis of Functionalized 2-Sulfenylindoles
PublikacjaA simple, efficient, and practical sulfenylation at the C2 position of N-tosylindoles under mild conditions was developed. The designed transformation is based on the reaction of N-tosylindoles with BuLi and S-alkyl, and S-aryl phosphorodithioates or thiotosylates to produce 2-sulfenylindoles in moderate to high yields. The presence of additional hydroxy, carboxy, or amino functionalities did not disturb the formation of products