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Search results for: COMPLEX ROOT FINDING
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Structure, Physicochemical and Biological Properties of an Aqua (2,2′,2′′-Nitrilotriacetato)-oxidovanadium(IV) Salt with 4-Methylpyridinium Cation
PublicationThe crystal structure of a nitrilotriacetate (nta) oxidovanadi-um(IV) salt with 4-methylpyridinium cation, [4-Me(Py)H]+, of [4-Me(Py)H][VO(nta)(H2O)] stoichiometry was determined. The com-plex comprises a discrete mononuclear [VO(nta)(H2O)]–coordinationentity that can be rarely found among other known compounds con-taining nitrilotriacetate oxidovanadium(IV) moieties. The complex wascharacterized by spectroscopic (IR and EPR) methods,...
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Mechanical exfoliation and layer number identification of single crystal monoclinic CrCl3
PublicationAfter the recent finding that CrI3, displays ferromagnetic order down to its monolayer, extensive studies have followed to pursue new two-dimensional (2D) magnetic materials. In this article, we report on the growth of single crystal CrCl3 in the layered monoclinic phase. The system after mechanical exfoliation exhibits stability in ambient air (the degradation occurs on a time scale at least four orders of magnitude longer than...
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Editorial for the special issue on advances in forward and inverse surrogate modeling for high-frequency design
PublicationThe design of modern‐day high‐frequency devices and circuits, including microwave/RF, antenna and photonic components, historically has relied on full‐wave electromagnetic (EM) simulation tools. Initially used for design verification, EM simulations are nowadays used in the design process itself, for example, for finding optimum values of geometry and/or material parameters of the structures of interest. In a growing number of...
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Identification of 1H‐indene‐(1, 3, 5, 6)‐tetrol derivatives as potent pancreatic lipase inhibitors using molecular docking and molecular dynamics approach
PublicationPancreatic lipase is a potential therapeutic target to treat diet-induced obesity in humans, as obesity-related diseases continue to be a global problem. Despite intensive research on finding potential inhibitors, very few compounds have been introduced to clinical studies. In this work, new chemical scaffold 1H-indene-(1,3,5,6)-tetrol was proposed using knowledge-based approach, and 36 inhibitors were derived by modifying its...
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Solubility Characteristics of Acetaminophen and Phenacetin in Binary Mixtures of Aqueous Organic Solvents: Experimental and Deep Machine Learning Screening of Green Dissolution Media
PublicationThe solubility of active pharmaceutical ingredients is a mandatory physicochemical characteristic in pharmaceutical practice. However, the number of potential solvents and their mixtures prevents direct measurements of all possible combinations for finding environmentally friendly, operational and cost-effective solubilizers. That is why support from theoretical screening seems to be valuable. Here, a collection of acetaminophen...
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Importance of the combined effects of dissolved oxygen and pH on optimization of nitrogen removal in anammox-enriched granular sludge
PublicationThe combined effects of dissolved oxygen (DO) and pH on nitrogen removal were investigated in a laboratory-scale sequencing batch reactor (SBR) with anammox-enriched granular sludge obtained from a nitritation/anammox system. The highest specific nitrogen removal rate (SNRR) (1.1 gN gVSS−1 d−1) was observed under non-aerated conditions, resulting in the nitrogen removal efficiency of 81.6%. Although nitrogen removal was readily...
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Raman investigation of the patina layers on Hungarian copper ingots from a fifteenth century shipwreck
PublicationWe report results of the patina study of underwater archeological finding ofmedieval copper objects performed by means of the Raman and complementary spectroscopic techniques. The objects were found submerged in the sea as cargo part of the ship which sunk in the Gulf of Gdańsk in 1408. The excavated collection consists of 230 oval ingots of the size and mass up to about 60 cm and 18 kg (total of 2 tons), respectively. In the Raman...
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Examination of epigenetic inhibitor zebularine in treatment of skin wounds in healthy and diabetic mice
PublicationDNA methyltransferase inhibitor zebularine was proven to induce regeneration in the ear pinna in mice. We utilized a dorsal skin wound model to further evaluate this epigenetic inhibitor in wound healing. Full-thickness excisional wounds were made on the dorsum of 2 and 10-month-old healthy BALB/c and 3 and 8-month-old diabetic (db/db) mice, followed by topical or intraperitoneal zebularine delivery. Depending on the strain, age,...
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Fracture Surface Behavior of 34CrNiMo6 High-Strength Steel Bars with Blind Holes under Bending-Torsion Fatigue
PublicationThe present study evaluates the fracture surface response of fatigued 34CrNiMo6 steel bars with transverse blind holes subjected to bending with torsion loading. The analysis of the geometric product specification was performed by means of height parameters Sx, functional volume parameters Vx, and fractal dimension Df. Surface topography measurements were carried out using an optical profilometer with focus variation technology....
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Polynomial Chaos Expansion in Bio-and Structural Mechanics
PublicationThis monograph presents a probabilistic approach to modelling the mechanics of materials and structures where the modelled performance is influenced by uncertainty in the input parameters. The work is interdisciplinary and the methods described are applied to medical and civil engineering problems. The motivation for this work was the necessity of mechanics-based approaches in the modelling and simulation of implants used in the...
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Zero-range potentials for Dirac particles: Bound-state problems
PublicationA model in which a massive Dirac particle in $\mathbb{R}^{3}$ is bound by $N\geqslant1$ spatially distributed zero-range potentials is presented. Interactions between the particle and the potentials are modeled by subjecting a particle's bispinor wave function to certain limiting conditions at the potential centers. Each of these conditions is parametrized by a $2\times2$ Hermitian matrix (or, equivalently, a real scalar and a...
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Crystal structures of the DsbG disulfide isomerase reveal an unstable disulfide
PublicationDsb proteins control the formation and rearrangement of disulfide bonds during the folding of secreted and membrane proteins in bacteria. DsbG, a member of this family, has disulfide bond isomerase and chaperone activity. Here, we present two crystal structures of DsbG at 1.7- and 2.0-Angstrom resolution that are meant to represent the reduced and oxidized forms, respectively. The oxidized structure, however, reveals a mixture...
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Understanding the early-stage release of volatile organic compounds from rapeseed oil during deep-frying of tubers by targeted and omics-inspired approaches using PTR-MS and gas chromatography
PublicationDuring deep-frying, a plethora of volatile products is emitted with the fumes. These compounds could act as oil quality indicators and change the indoor air composition leading to health risks for occupants. The presented experiments focus on deep-frying of different tubers in rapeseed oil at different frying temperatures. Here, two scenarios for real-time monitoring of volatile organic compounds (VOCs) using proton transfer reaction...
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Polynomial Chaos Expansion in Bio- and Structural Mechanics
PublicationThis thesis presents a probabilistic approach to modelling the mechanics of materials and structures where the modelled performance is influenced by uncertainty in the input parameters. The work is interdisciplinary and the methods described are applied to medical and civil engineering problems. The motivation for this work was the necessity of mechanics-based approaches in the modelling and simulation of implants used in the repair...
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Ti/TiO2 nanotubes sensitized PbS quantum dots as photoelectrodes applied for decomposition of anticancer drugs under simulated solar energy
PublicationOne of the challenges in research into photoelectrocatalytic (PEC) degradation of pollutants is finding the appropriate photoanode material, which has a significant impact on the process efficiency. Among all others, photoelectrodes based on an ordered TiO2 nanotube arrays are a promising material due to well-developed surface area and efficient charge separation. To increase the PEC activity of this material, the SILAR method was...
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Deep eutectic solvents with solid supports used in microextraction processes applied for endocrine-disrupting chemicals
PublicationThe determination of endocrine-disrupting chemicals (EDCs) has become one of the biggest challenges in Analytical Chemistry. Due to the low concentration of these compounds in different kinds of samples, it becomes necessary to employ efficient sample preparation methods and sensitive measurement techniques to achieve low limits of detection. This issue becomes even more struggling when the principles of the Green Analytical Chemistry...
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A city is not a tree: a multi-city study on street network and urban life
PublicationChristopher Alexander, a British-American scholar, differentiated an old (natural) city from a new (planned) one by structure. The former resembles a “semilattice”, or a complex system encompassing many interconnected sub-systems. The latter is shaped in a graph-theoretical “tree”, which lacks the structural complexity as its sub-systems are compartmentalized into a single hierarchy. This structural distinction explains why, or...
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Analysis of Corrugated Coaxial Line with the Use of Body of Revolution and Finite Element Method
PublicationA combination of the body-of-revolution and finite element methods is utilized to the analysis of coaxial lines with corrugated rod and wall. Both periodic and non-periodic structures can be investigated. As the structure is axially symmetrical the two dimensional scalar-vector finite element method can be used, which allows for the investigation of complex geometries and is computationally efficient. A generalized impedance matrix...
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Tool Wear Prediction in Single-Sided Lapping Process
PublicationSingle-sided lapping is one of the most effective planarization technologies. The process has relatively complex kinematics and it is determined by a number of inputs parameters. It has been noted that prediction of the tool wear during the process is critical for product quality control. To determine the profile wear of the lapping plate, a computer model which simulates abrasive grains trajectories was developed in MATLAB. Moreover,...
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Histaminol and Its Complexes with Copper(II) - Studies in Solid State and Solution
PublicationHistaminol [4(5)-(B-hydroxyethyl)imidazole, 4-(1H-imidazol-2-yl)ethanol, L] is an analogue of histamine and its minor metabolite. So far its properties have not been studied in detail due to the synthetic difficulties. Here, the structure and acid-base properties of histaminol, as well as the results of studies on its copper(II) complexes in solid state and aqueous solution are reported. Stability constants of the histaminol–CuII...
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Factors Affecting the Rheological Properties of Foods
PublicationIn this chapter, engineering aspects concerning real body mechanics and the impact of respective food ingredients on said properties are presented together. Food is a complex matrix and each of macro and micro ingredients plays its role in the formation of rheologic properties, and minor changes in the basic ingredient structure may affect the change of these properties significantly. Basic analytic techniques are presented for...
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On the instantaneous frequency smoothing for signals with quasi-linear frequency changes
PublicationThe problem of estimation of the slowly-varying instantaneous frequency of a nonstationary complex sinusoidal signal buried in noise is considered. This problem is usually solved using frequency tracking algorithms. It is shown that the accuracy of frequency estimates can be considerably increased if the results yielded by the frequency tracker are further processed using the appropriately designed filters. The resulting frequency...
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Test Design Patterns for Embedded Systems,
PublicationTest suites for embedded systems are typically created from scratch using dif- ferent, often inadequate methods. In consequence, industry branches dealing with software-intensive embedded systems have to cope with quality problems, even though test processes are particularly time-consuming and costly. Based on an evolving model-based testing methodology we introduce test design patterns for simplifying and accelerating...
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Fuzzy regresion approach to road safety analysis at regional level
PublicationRoad safety modelling on regional level of NUTS 2 in the EU is the complex issue and authors of this article indicate this in previous publications. NUTS 2 are basic regions for the application of regional policies (0.8-3 m inhabitants). During multivariate models development they discovered that it is difficult to make regression model well described all regions, even if they are from one country. In the first step Poisson model...
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Functionalized azobenzocrown ethers as sensor materials—The synthesis and ion binding properties
PublicationNew 13- and 16-membered azobenzocrown ethers with aromatic amino, amide, ether–ester or ether–amide residue in para position to an azo moiety were obtained. Acid–base properties and ion binding ability of the colored compounds were studied by spectroscopic methods: UV–vis, fluorimetry and 1H NMR spectroscopy. Selected azobenzocrowns were tested as ionophores in ion-selective membrane electrodes (ISEs) – classic and miniature all...
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Expedited two-objective dimension scaling of compact microwave passives using surrogate models
PublicationGeometry scaling of compact microwave structures is a challenging problem because of complex relationships between the physical dimensions and electrical characteristics, mostly caused by considerable cross-couplings in densely arranged layouts. Here, a procedure for expedited dimension scaling of compact microwave couplers with respect to two independent criteria has been presented. Our approach involves inverse surrogate models...
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The Reference Model of Tools Adaptation in the Perspective of Technological Agile Transformaton in IT Organizations
PublicationThe scientific aim of the presented paper is the analysis of agile transformation processes in IT organizations in technological perspective of such transformation. The phenomenon of agile transformation becomes a complex challenge for an IT organization, since it has not been analysed in detail so far. There is not any research on the readiness of IT organizations for the realization of agile transformation processes, and such...
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Applying Fuzzy Logic of Expert Knowledge for Accurate Predictive Algorithms of Customer Traffic Flows in Theme Parks
PublicationThis study analyzes two forecasting models based on the application of fuzzy logic and evaluates their effectiveness in predicting visitor expenditure and length of stay at a popular theme park. The forecasting models are based on a set of more than 600 decision rules constructed in the form of a complex series of IF-THEN statements. These algorithms store expert knowledge. A descriptive instrument that records the individual visitor's...
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Analysis the Parameters of the Adaptive Controller for Quality Control of Dissolved Oxygen Concentration
PublicationThe wastewater treatment plant can be considered a dynamic large scale complex system, in which the most important control parameter is the dissolved oxygen concentration in the aerobic zone. The air is supplied to this zone by the aeration system. In the paper, both the sequencing batch reactor and the aeration system are modelled and used as plant of control performed by the cascade nonlinear adaptive control system extended...
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Alternative Modeling of Volunteer Based Systems
PublicationThe canonical approach to model a flow of a voluntary based computing, as presented in Chapter 7 may tax the capacity of the simulator, especially when a more complex model of Voluntary Computing, proposed in [1], is used which would imply that, for typical heterogeneous groups of volunteers, several thousands of threads would have to be run inside the simulator, to mimic closely the behaviour of every volunteer. This chapter presents...
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New sample preparation strategies for comprehensive lipidomics of human breast milk
PublicationGLOBAL PROFILING ANALYSIS OF HUMAN BREAST MILK (HBM) LIPIDS IS HINDERED BY COMPLEX COMPOSITION OF HBM. THIS PROBLEM IS HUGE FROM ANALYTICAL POINT OF VIEW, SINCE DUE TO THAT DETECTION OF ALL HBM LIPIDS DURING ONE ANALYTICAL RUN IS LIMITED. THUS, SAMPLE PREPARATION STEP CONSTITUTES A CRUCIAL STEP IN UNTARGETED LIPIDOMIC ANALYSIS OF HBM, ESPECIALLY WHEN SEMI-QUANTITATIVE ANALYSIS IS ASSUMED. HEREIN, WE PRESENT A COMPARISON OF PUBLISHED...
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On the material symmetry group for micromorphic media with applications to granular materials
PublicationWithin the framework of the theory of nonlinear elastic micromorphic continua we introduce the new definition of the local material symmetry group. The group consists of ordered triples of second- and third-order tensors describing such changes of a reference placement that cannot be recognized with any experiment. Using the definition we characterize the micromorphic isotropic media, micromorphic fluids, solids and special intermediate...
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50’ Sail Catamaran with Hybrid Propulsion, Design, Theoretical and Experimental Studies
PublicationThe development of modern lithium batteries and propulsion systems now allows the use of complex propulsion systems for vessels of various sizes. As part of the research and implementation project, a parallel hybrid drive system was designed, built and then tested in the laboratory. The experimental studies conducted allowed for the measurements of power, fuel consumption and electric power distribution in various operating modes...
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Maturity curve for estimating the in-place strength of high performance concrete
PublicationThe paper presents the maturity curve for estimating the in-place early-age compressive strength of concrete. The development of appropriate maturity curve is a complex process. It is important to correctly determine the datum temperature and activation energy, which can be obtained in mortar tests. This paper describes an investigation of the accuracy of the maturity method to estimate the strength when different way to rate constant...
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A Three-Step Approach to Estimation of Reduction Potentials of Natural Mixtures of Antioxidants Based on DPPH Test; Illustration for Catechins and Cocoa
PublicationThe aim of this study is to propose a methodology to assess electrochemical properties of complex mixtures of antioxidants, such as plant extracts, based on the results of simple and popular DPPH test. The first, most difficult step, involves determinations of standard reduction potentials (E0) for the series of purified compounds (here catechins). The next step is the calculation of stoichiometric values (n10) based on the results...
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A Noether theorem for stochastic operators on Schatten classes
PublicationWe prove that a stochastic (Markov) operator S acting on a Schatten class C_1 satisfies the Noether condition S'(A) = A and S'(A^2) = A^2, where A is a Hermitian bounded linear operator on a complex Hilbert space H, if and only if, S(E(G)XE(G)) = E(G)S(X)E(G) holds true for every Borel subset G of the real line R, where E(G) denotes the orthogonal projection coming from the spectral resolution of A. Similar results are obtained...
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Evaluation of Batch Production Processes Based on Seven Criterions
PublicationTo answer growing demand on products adapted to clients’ individual needs, it is required to develop new ways of measurement and rating for batch production processes. The researchers developed method which allows synthetic and complex evaluation, as well as improvement of these processes. Case study with participating observation, non-participating observation, interviews, and the analysis of historical data was conducted in order...
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Effect of Maximal Breath Hold Apnea on Pial Artery Pulsation and Subarachnoid Width in Human
PublicationLittle is known about intracranial pressure (ICP)-cerebral hemodynamic interplay during maximal breath-hold apnea. A recently developed method based on near-infrared transillumination/backscattering sounding (NIR-T/BSS) noninvasively measures changes in pial artery pulsation (cc-TQ) as well as subarachnoid width (sas-TQ) in humans. Changes in sas-TQ correlate with ICP to a considerable extent, whereas cc-TQ reflects the functional...
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ThreSpect a program for the determination of the Appearance Energies
Open Research DataDataset presents the “ThreSpect” computer program dedicated to simulating threshold energies of neutral and ionized products generated in the collisions of photons or charged particles with atoms and molecules.
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Rozkład naprężeń mechanicznych w łyżce o szerokości 500 mm, przeznaczonej do koparki podsiębiernej
PublicationW artykule zaprezentowano optymalizację kształtu łyżki koparki przedsiębiernej z wykorzystaniem analizy wytrzymałościowej. Analizę oparto na trójwymiarowym modelu konstrukcji łyżki z zastosowaniem metody elementów skończonych (MES). Opracowanie wspomnianej metody pozwoliło na modyfikację konstrukcji łyżki, która dała w efekcie obniżenie naprężeń złożonych w newralgicznych obszarach konstrukcji łyżki. Przedstawiona analiza okazała...
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System sejsmiki refleksyjnej do poszukiwania morskich złóż węglowodorowych
PublicationW poszukiwaniu morskich złóż węglowodorowych wykorzystywane są różne metody zaliczane do tzw. sejsmiki refleksyjnej. Jedną z nich jest wykorzystanie systemu sejsmiki refleksyjnej holowanego za statkiem specjalistycznym przeznaczonym do badań sejsmicznych. Jest to złożony ruchomy układ techniczny składający się z wielu elementów składowych, takich jak: system wzbudzania fal akustycznych, system rejestracji odbijanych fal akustycznych...
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Graph Neural Networks and Structural Information on Ionic Liquids: A Cheminformatics Study on Molecular Physicochemical Property Prediction
PublicationIonic liquids (ILs) provide a promising solution in many industrial applications, such as solvents, absorbents, electrolytes, catalysts, lubricants, and many others. However, due to the enormous variety of their structures, uncovering or designing those with optimal attributes requires expensive and exhaustive simulations and experiments. For these reasons, searching for an efficient theoretical tool for finding the relationship...
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Imunofan—RDKVYR Peptide—Stimulates Skin Cell Proliferation and Promotes Tissue Repair
PublicationRegeneration and wound healing are vital to tissue homeostasis and organism survival. One of the biggest challenges of today’s science and medicine is finding methods and factors to stimulate these processes in the human body. Effective solutions to promote regenerative responses will accelerate advances in tissue engineering, regenerative medicine, transplantology, and a number of other clinical specialties. In this study, we...
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Hybrid Multi-Criteria Method of Analyzing the Location of Distributed Renewable Energy Sources
PublicationThis 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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Secure Italian domination in graphs
PublicationAn Italian dominating function (IDF) on a graph G is a function f:V(G)→{0,1,2} such that for every vertex v with f(v)=0, the total weight of f assigned to the neighbours of v is at least two, i.e., ∑u∈NG(v)f(u)≥2. For any function f:V(G)→{0,1,2} and any pair of adjacent vertices with f(v)=0 and u with f(u)>0, the function fu→v is defined by fu→v(v)=1, fu→v(u)=f(u)−1 and fu→v(x)=f(x) whenever x∈V(G)∖{u,v}. A secure Italian dominating...
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The Impact of Direct Normal Irradiation on the Solar Tower Power Plant Performance based on Real and Satellite Data: Analysis on Algerian Regions
PublicationThe present paper presents a deep study on the possibility of implementing Concentrated Solar Power (CSP) plants in Algeria for the production of the electrical energy. Indeed, this paper focusses mainly on the main parameters, which can have an important impact on the choice of the location, the dimension and the available thermal energy storage system. In this study, three main parameters are investigate...
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Structural and dynamic changes adopted by EmrE, multidrug transporter protein—Studies by molecular dynamics simulation
PublicationEmrE protein transports positively charged aromatic drugs (xenobiotics) in exchange for two protons and thus provides bacteria resistance to variety of drugs. In order to understand how this protein may recognize ligands, the monomer and asymmetric apo-form of the EmrE dimer embedded in a heterogeneous phospholipid (POPE + POPG) membrane were studied by molecular dynamics simulations. Dimer is regarded as a functional form of the...
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Transcriptome profiling reveals distinctive traits of retinol metabolism and neonatal parallels in the MRL/MpJ mouse
PublicationBackground: The MRL/MpJ mouse is a laboratory inbred strain known for regenerative abilities which are manifested by scarless closure of ear pinna punch holes. Enhanced healing responses have been reported in other organs. A remarkable feature of the strain is that the adult MRL/MpJ mouse retains several embryonic biochemical characteristics, including increased expression of stem cell markers. Results: We explored the transcriptome...
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How to enhance perception of reassembled but incomplete works of ancient art? Eye-tracking study of virtual anastylosis.
Publicationn 1964 the Venice Charter described anastylosis as the only acceptable method of reassembly of architectural remains. Although the scientific community has agreed with the Charter’s decision, many questions pertaining to the technical and aesthetic aspects of anastylosis remain unanswered. Virtual anastylosis seems one of the most promising digital solutions to finding at least some answers, as it permits testing various solutions...
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Concentrations of alfa- and gamma- tocopherols in human breast milk during the first months of lactation and in infant formulas
PublicationThe aim of this study was to determine the concentrations of alpha- and gamma-tocopherols in human breast milk samples from different periods of lactation and to compare them with tocopherol content in commercially available formulas for infants at corresponding ages. The study included 93 breast milk samples obtained on the 2nd (colostrum, n=17), 14th (n=30), 30th (n=27) and 90th day of lactation (n=19), along with 90 samples...