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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-level governance w procesie ustanowienia Wymiaru Północnego Unii Europejskiej
PublikacjaArtykuł ukazuje proces podejmowania decyzji w celu ustalenia Wymiaru Północnego w kontekście multi-level governance. Analiza koncentruje się na instytucjonalnych i proceduralnych aspektach wertykalnego przekazania władzy. Jej wyniki wykazały właściwości wielopoziomowego sprawowania rządów w fazie powołania zewnętrznej inicjatywy makroregionalnej Unii Europejskiej. Pozwoliły one także na włączenie się do debaty na temat możliwości...
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Geometry optimization of steroid sulfatase inhibitors - the influence on the free binding energy with STS
PublikacjaIn the paper we review the application of two techniques (molecular mechanics and quantum mechanics) to study the influence of geometry optimization of the steroid sulfatase inhibitors on the values of descriptors coded their chemical structure and their free binding energy with the STS protein. We selected 22 STS-inhibitors and compared their structures optimized with MM+, PM7 and DFT B3LYP/6–31++G* approaches considering separately...
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Strategies for computationally feasible multi-objective simulation-driven design of compact RF/microwave components
PublikacjaMulti-objective optimization is indispensable when possible trade-offs between various (and usually conflicting) design objectives are to be found. Identification of such design alternatives becomes very challenging when performance evaluation of the structure/system at hand is computationally expensive. Compact RF and microwave components are representative examples of such a situation: due to highly compressed layouts and considerable...
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Investigations on mixture preparation for two phase adiabatic pressure drop of R134a flowing in 5 mm diameter channel
PublikacjaThe article presents detailed two-phase adiabatic pressure drops data for refrigerant R134a. Study cases have been set for a mass flux varying from 200 to 400 kg/m2 s, at the saturation temperature of 19.4 ◦C. Obtained experimental data was compared with the available correlations from the literature for the frictional pressure drop during adiabatic flow. Influence of mixture preparation on pressure drop was investigated, for...
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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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Molecular Umbrellas Modulate the Selective Toxicity of Polyene Macrolide Antifungals
PublikacjaAntifungal polyene macrolide antibiotics Amphotericin B (AmB) and Nystatin (NYS) were conjugated through the ω-amino acid linkers with diwalled “molecular umbrellas” composed of spermidine-linked deoxycholic or cholic acids. The presence of “umbrella” substituents modulated biological properties of the antibiotics, especially their selective toxicity. Some of the AmB-umbrella conjugates demonstrated antifungal in vitro activity...
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The melatonin-producing system is fully functional in retinal pigment epithelium (ARPE-19)
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Dissociative multi-photon ionization of isolated uracil and uracil-adenine complexes
PublikacjaRecent multi-photon ionization (MPI) experiments on uracil revealed a fragment ion at m/z 84 that was proposed as a potential marker for ring opening in the electronically excited neutral molecule. The present MPI measurements on deuterated uracil identify the fragment as C3H4N2O+ (uracil+ less CO), a plausible dissociative ionization product from the theoretically predicted open-ring isomer. Equivalent measurements on thymine...
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A multithreaded CUDA and OpenMP based power‐aware programming framework for multi‐node GPU systems
PublikacjaIn the paper, we have proposed a framework that allows programming a parallel application for a multi-node system, with one or more GPUs per node, using an OpenMP+extended CUDA API. OpenMP is used for launching threads responsible for management of particular GPUs and extended CUDA calls allow to manage CUDA objects, data and launch kernels. The framework hides inter-node MPI communication from the programmer who can benefit from...
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Multi-GPU UNRES for scalable coarse-grained simulations of very large protein systems
PublikacjaGraphical Processor Units (GPUs) are nowadays widely used in all-atom molecular simulations because of the advantage of efficient partitioning of atom pairs between the kernels to compute the contributions to energy and forces, thus enabling the treatment of very large systems. Extension of time- and size-scale of computations is also sought through the development of coarse-grained (CG) models, in which atoms are merged into extended...
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Hydration of N-Hydroxyurea from Ab Initio Molecular Dynamics Simulations
PublikacjaN-Hydroxyurea (HU) is an important chemotherapeutic agent used as a first-line treatment in conditions such as sickle cell disease and β-thalassemia, among others. To date, its properties as a hydrated molecule in the blood plasma or cytoplasm are dramatically understudied, although they may be crucial to the binding of HU to the radical catalytic site of ribonucleotide reductase, its molecular target. The purpose of this work...
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Expedited Yield Optimization of Narrow- and Multi-Band Antennas Using Performance-Driven Surrogates
PublikacjaUncertainty quantification is an important aspect of engineering design, also pertaining to the development and performance evaluation of antenna systems. Manufacturing tolerances as well as other types of uncertainties, related to material parameters (e.g., substrate permittivity) or operating conditions (e.g., bending) may affect the antenna characteristics. In the case of narrow- or multi-band antennas, this usually leads to...
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Quest for the Molecular Basis of Improved Selective Toxicity of All-Trans Isomers of Aromatic Heptaene Macrolide Antifungal Antibiotics
PublikacjaThree aromatic heptaene macrolide antifungal antibiotics, Candicidin D, Partricin A (Gedamycin) and Partricin B (Vacidin) were subjected to controlled cis-trans to all trans photochemical isomerization. The obtained all-trans isomers demonstrated substantially improved in vitro selective toxicity in the Candida albicans cells: human erythrocytes model. This effect was mainly due to the diminished hemotoxicity. The molecular modeling...
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Thresholding Strategies for Large Scale Multi-Label Text Classifier
PublikacjaThis article presents an overview of thresholding methods for labeling objects given a list of candidate classes’ scores. These methods are essential to multi-label classification tasks, especially when there are a lot of classes which are organized in a hierarchy. Presented techniques are evaluated using the state-of-the-art dedicated classifier on medium scale text corpora extracted from Wikipedia. Obtained results show that the...
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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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Determination of leakage inductances of multi-winding and single-phase transformer
PublikacjaThis paper presents the method for determination of leakage inductances of single-phase and multi-winding transformer. The matrix of leakage inductances takes into account leakage self and also leakage mutual magnetic couplings. It is assumed that there is a flux common to all windings and several leakage fluxes referred to a particular winding. The flux linkages of each coil needed fo calculation of leakage inductances was computed...
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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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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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Rotational Design Space Reduction for Cost-Efficient Multi-Objective Antenna Optimization
PublikacjaCost-efficient multi-objective design of antenna structures is presented. Our approach is based on design space reduction algorithm using auxiliary single-objective optimization runs and coordinate system rotation. The initial set of Pareto-optimal solutions is obtained by optimizing a response surface approximation model established in the reduced space using coarse-discretization EM simulation data. The optimization engine is...
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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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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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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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[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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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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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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Role of miR-15b/16–2 cluster network in endometrial cancer: An in silico pathway and prognostic analysis
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Evaluative analysis of 2- and 3-level DC/DC converters for high-voltage high-power applications
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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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...