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Search results for: QUANTUM CHEMICAL SIMULATIONS
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MM/PBSA analysis of molecular dynamics simulations of bovine beta-lactoglobulin: free energy gradients in conformational transitions?
PublicationPraca dotyczy pH zależnych zmian konformacyjnych EF pętli beta-laktoglobuliny. Zmiany te są śledzone za pomocą metod obliczeniowych chemii (dynamika molekularna oraz metody MM/PBSA).
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Innovations in Wastewater Treatment: Harnessing Mathematical Modeling and Computer Simulations with Cutting-Edge Technologies and Advanced Control Systems
PublicationThe wastewater treatment landscape in Central Europe, particularly in Poland, has undergone a profound transformation due to European Union (EU) integration. Fueled by EU funding and rapid technological advancements, wastewater treatment plants (WWTPs) have adopted cutting-edge control methods to adhere to EU Water Framework Directive mandates. WWTPs contend with complexities such as variable flow rates, temperature fluctuations,...
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Molecular Simulations Using Boltzmann’s Thermally Activated Diffusion - Implementation on ARUZ – Massively-parallel FPGA-based Machine
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Light‐Driven Multi‐Charge Separation in a Push‐Pull Ruthenium‐Based Photosensitizer – Assessed by RASSCF and TDDFT Simulations
PublicationThe performance of photosensitizers in the field of, for example, solar energy conversion, relies on their light-harvesting efficiency in the visible region, population of long-lived charge separated intermediates, as well as their charge-accumulation capacity amongst other properties. In this computational study, we investigate the photophysical properties of a bis(bipyridyl)ruthenium(II)-based black dye (Ru) incorporating a chromophoric...
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Discrete element method simulations of fracture in concrete under uniaxial compression based on its real internal structure
PublicationThe paper describes experimental and numerical results of concrete fracture under quasi-static uniaxial compression. Experimental uniaxial compression tests were performed on concrete cubic specimens. Fracture in concrete was detected at the aggregate level by means of three non-destructive methods: three-dimensional X-ray microcomputed tomography, two-dimensional scanning electron microscope and manual two-dimensional digital...
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Activity Evaluation and Selection of Some Classes of Antibiotics with the use of Semi-Empirical Quantum Mechanics and Quantitative Structure- Activity Relationships Approach
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Dendrimeric Sulfanyl Porphyrazines: Synthesis, Physico-Chemical Characterization, and Biological Activity for Potential Applications in Photodynamic Therapy
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Chemical diffusion and surface exchange in selected Ln–Ba–Sr–Co–Fe perovskite-type oxides
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Comparison of Chemical Composition and Colour Parameters of Different Mentha Genus Plants Grown under Organic Conditions
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CHANGES IN SELECTED CHEMICAL AND MICROBIOLOGICAL INDICATORS DURING WARM SMOKING PROCESS OF THAWED WHITEFISH (COREGONIS CLUPEAFORMIS)
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Determination of Chemical Oxygen Demand (COD) at Boron-doped Diamond (BDD) Sensor by Means of Amperometric Technique
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Specific Chemical and Genetic Markers Revealed a Thousands-Year Presence of Toxic Nodularia spumigena in the Baltic Sea
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Molecular and chemical monitoring of growth and Ochratoxin A biosynthesis of P. verrucosum in wheat stored at different moisture conditions
PublicationDoświadczenie polegało na obserwacji wzrostu P. verrucosum na ziarnach pszenicy, składowanej w różnych warunkach (wilgotność, temperatura) oraz zdolności do produkcji Ochratoksyny A (OTA) przez tę pleśń. Wzrost mierzony był w jednostkach tworzących kolonie (cfu colony forming units). Biosynteza OTA kontrolowana była przy pomocy HPLC, a ekspresja genu otapksPV syntetazy OTA mierzona w czasie przy pomocy odwrotnej transkryptazy...
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Genetic inactivation and chemical inhibition of PARP-1 lead to increased cytotoxicity to antitumor triazoloacridone C-1305
PublicationOkreśliliśmy aktywność cytotoksyczną związku C-1305 wobec komórek z obniżoną aktywnością PARP-1 w wyniku działania inhibitora tego enzymu związku NU1025. Dane wskazują, że w zależności od rodzaju inhibitora topoizomerazy II obniżenie aktywności PARP-1 przez związek NU1025 prowadzi do zwiększenia bądź obniżenia cytotoksyczności tych leków. Działanie NU1025 prowadzi również do re-aktywacji szlaku p53 w komórkach HeLa, czego jak dotąd...
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Synthesis, chemical structure and properties of cross-linked poly(esterourethanes) based on unsaturated oligo(alkyleneester)diols
PublicationW pracy przedstawiono wyniki badań struktury chemicznej i właściwości nienasyconych oligo(alkilenoestro)dioli oraz syntetyzowanych z ich udziałem poli(estrouretanów). Strukturę oligomeroli oraz poliuretanów ustalono w oparciu o wyniki badań FTIR, NMR, analizę elementarną. Właściwości poli(estrouretanów) określono przez pomiary stabilności termicznej, analizę termomechaniczną oraz obliczenia ciężaru cząsteczkowego łańcuchów polimerowych...
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Chemical composition of Polish propolis and its antiproliferative effect in combination with Bacopa monnieri on glioblastoma cell lines
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Chemical kinetic approach to the mechanism of coupled transport of Cu(II) Ions through bulk liquid membranes
PublicationW celu lepszego zrozumienia transportu jonów miedzi przez ciekłe membrany zaproponowano schemat kinetyczny na poziomie molekularnym oparty o dwie nastepujące po sobie reakcje odwracalne. Zasegurowano uzywając membrany ciekłej o wysokiej polarności i polaryzowalności oraz szybkiego mieszania mozna zwiekszyć wydajnośc transportu.
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Chemical-vapor generation of transition metals through the reaction with tetrahydroborate in recent achievements in analytical atomic spectrometry
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Changes of the concentrations of dissolved chemical compounds migrating into ground water through biogeochemical barriers in an agricultural landscape
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Chemical Profile and Antioxidant Activity of the Kombucha Beverage Derived from White, Green, Black and Red Tea
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Evaluation of Fluoride and Selected Chemical Parameters in Kombucha Derived from White, Green, Black and Red Tea
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Modeling and optimization of chemical-treated torrefaction of wheat straw to improve energy density by response surface methodology
PublicationToday, torrefaction is important technique for extending the potential of biomass for improvement of energy density. The independent variables investigated for torrefaction study were temperature, retention time, acid concentration, and particle size. The experiment was designed by central composite design (CCD) method using design expert (version 11). The three dependent variables were higher heating value (HHV), energy enhancement...
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Sulfonated poly(benzoyl paraphenylene) as a membrane for PEMFC: Ex situ and in situ experiments of thermal and chemical stability
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Polylactide-Based Films with the Addition of Poly(ethylene glycol) and Extract of Propolis—Physico-Chemical and Storage Properties
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Effect of the Concentration of Hop Cone Extract on the Antibacterial, Physico-Chemical and Functional Properties of Adhesive Toilet Cleaners
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Chemical composition of shells from red (Strongylocentrotus franciscanum) and green (Strongylocentrotus droeba-chiensis) sea urchin
PublicationThe shells from red and green sea urchins accounted for 47.9 and 40.7% of their body weights, respectively. The red and green sea urchin shells contained 91.08 and 90.77% minerals and 4.06 and 4.99% proteins, respectively. The shells did not contain any chitin. Sea urchin shells had a relatively large amount of naphthoquinone pigments, 121 mg per 100 g in red and 163 mg per 100 g in green species. The small quantities of glucosamine...
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Influence of the addition of citric acid on the physico-chemical properties of poly(sorbitol sebacate-co- butylene sebacate)
PublicationThe article presents the results of the physicochemical properties of poly(sorbitol sebacate- co-butylene sebacate) (PSBS) obtained with 0.25; 0.5; 0.75; 1 mol of citric acid (KC). It was shown that PSBS obtained with 0.25 and 0.5 mol KC is characterized by the most optimal mechanical and thermal properties. As a result of the study, it was found that the use of sorbitol and citric acid allows obtaining ester materials with...
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Effect of nanosilver (nAg) on disinfection, growth, and chemical composition of young barley leaves under in vitro conditions
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Rootstock effect on physico-chemical properties and content of bioactive compounds of four cultivars Cornelian cherry fruits
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CANE PRUNING INTENSITY OF VINE AS A SUBSTANTIAL FACTOR INFLUENCING PHYSICO-CHEMICAL ATTRIBUTES OF BERRIES CULTIVAR ‘REGENT’
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Removal of indicator bacteria from treated wastewater using physical and chemical methods. Pilot plant study.
PublicationEven after highly efficient biological processes the effluents from wastewater treatment plants may contain significant number of fecal bacteria, from 104 to 106 CFU/100 mL. Since no standards are set on the bacteriological quality of treated wastewater in Poland the elimination of bacterial contaminants is not a priority in wastewater treatment policy. Thus microbiological hazards become particularly significant in the situation...
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Optimization of Chemical Functionalities of Indole-2-carboxamides To Improve Allosteric Parameters for the Cannabinoid Receptor 1 (CB1)
Publication5-Chloro-3-ethyl-N-(4-(piperidin-1-yl)phenethyl)-1H-indole-2-carboxamide (1; ORG27569) is a prototypical allosteric modulator for the cannabinoid type 1 receptor (CB1). Here, we reveal key structural requirements of indole-2-carboxamides for allosteric modulation of CB1: a critical chain length at the C3-position, an electron withdrawing group at the C5-position, the length of the linker between the amide bond and the phenyl ring...
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The changes of crosslink density of polyurethanes synthesised with using recycled component. Chemical structure and mechanical properties investigations.
PublicationThis paper aims at the utilisation of glycerolysate (Gly) obtained in polyurethane recycling process by means of crude glycerine, which has in its structure hydroxyl end groups that allow for further processing. Polyurethanes (PUs) were synthesised using prepolymer method with the mixture of neat polyol and glycerolysate, in different ratios, with 4,4-diphenylmethane diisocyanate (MDI). The prepolymer was subsequently extended...
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Chemical treatment of crystalline silicon solar cells as a method of recovering pure silicon from photovoltaic modules
PublicationProducenci modułów PV stosują ogniwa krzemowe, wyprodukowane w różnej technologii, w efekcie czego różnią się one między sobą. Różnorodność dotyczy zarówno modułów PV, wykonanych z ogniw polikrystalicznych jak i monokrystalicznych. Różnice widoczne są zwłaszcza dla kontaktów elektrycznych. Producenci ogniw wykonują metalizację z zastosowaniem past Al, Ag lub przy jednoczesnym użyciu Al/Ag. Proces recyklingu krzemowych ogniw PV...
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Analysis of chemical composition and hardness of copper alloys = Badania składu chemicznego oraz twardości stopów miedzi
PublicationWykonano analizę składu chemicznego oraz badania twardości stopów miedzi zastosowanych na elementy łożyskowe. Sformułowano wnioski.
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Chemical characterization of wild populations of Brassica oleracea complex species (n=9) for the content of their bioactive compounds
PublicationThe wild species belonging to Brassica oleracea complex species (n=9) are widespread in the Mediterranean basin and represent the relative species of several vegetable crops, such as broccoli, cauliflower, kale, cabbage. They are characterized by the high level of bioactive compounds, such as glucosinolates (GLSs), known for their benefits for human health. Four accessions were evaluated: B. macrocarpa (BM) from Favignana (Trapani),...
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Chemical hazard in glacial melt? The glacial system as a secondary source of POPs (in the Northern Hemisphere). A systematic review
PublicationToxicity of compounds belonging to persistent organic pollutants (POPs) iswidely known, and their re-emission from glaciers has been conclusively demonstrated. However, the harmful effects associated with such secondary emissions have yet to be thoroughly understood, especially in the spatial and temporal context, as the existing literature has a clear sampling biaswith the best recognition of sites in the European Alps. In this...
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Peptide conjugates of lactoferricin analogues and antimicrobials—Design, chemical synthesis, evaluation of antimicrobial activity and mammalian cytotoxicity
PublicationEight new peptide conjugates composed of modified bovine lactoferricin truncated analogues (LFcinB) and oneof the three antimicrobials — ciprofloxacin (CIP), levofloxacin (LVX), and fluconazole (FLC) — were synthesized. Four different linkers were applied to connect a peptide and an antimicrobial agent. The FLC-containing peptidic conjugates were synthesized using the “click chemistry” method. This novel approach is reported here...
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Large eddy simulations of wall-bounded flows using a simplified immersed boundary method and high-order compact schemes
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New model simulations of the global atmospheric electric circuit driven by thunderstorms and electrified shower clouds: The roles of lightning and sprites
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Application of the discrete Green's function-based antenna simulations for excitation of the total-field/scattered-field interface in the FDTD method
PublicationIn this article, the discrete Green's function formulation of the finite-difference time-domain (DGF-FDTD) method is proposed for simulation of wire antennas irradiating inhomogeneous dielectric scatterers. Surface equivalence theorem in the discrete domain is used to separate the problem into an inhomogeneous domain and a wire antenna that are simulated with the use of FDTD and DGF-FDTD, respectively. Then, the excitation of the...
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Simulations of spacing of localized zones in reinforced concrete beams using elasto-plasticity and damage mechanics with non-local softening
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Computational simulations of concrete behaviour under dynamic conditions using elasto-visco-plastic model with non-local softening
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Examples of numerical simulations of two-dimensional unsaturated flow with VS2DI code using different interblock conductivity averaging schemes
PublicationFlow in unsaturated porous media is commonly described by the Richards equation. This equation is strongly nonlinear due to interrelationships between water pressure head (negative in unsaturated conditions), water content and hydraulic conductivity. The accuracy of numerical solution of the Richards equation often depends on the method used to estimate average hydraulic conductivity between neighboring nodes or cells of the numerical...
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Simulations of spacing of localized zones in reinforced concrete beams using elastic-plasticity and damage mechanics with non-local softening
PublicationArtykuł omawia obliczanie belek żelbetowych z uwzględnieniem lokalizacji odkształceń. Obliczenia wykonano przy zastosowaniu MES na bazie sprężysto-plastycznego prawa konstytutywnego i modelu zniszczeniowego uwzględniającego degradację sztywności rozszerzonego o długość charakterystyczną mikrostruktury za pomocą teorii nielokalnej.
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Computational simulations of concrete behaviour under dynamic conditions using elasto-visco-plastic model with non-local softening.
PublicationW artykule przedstawiono wyniki obliczeniowych symulacji zachowania betonu w warunkach dynamicznych stosując sprężysto-lepko-plastyczny model z nielokalnym osłabieniem. Wykonano obliczenia dla ściskania jednoosiowego, rozciągania jednoosiowego i zginania. Dla dużych prędkości obciążenia uwzględniono fragmentację materiału. Wyniki porównano z doswiadczeniami.
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Mesoscopic simulations of a fracture process in reinforced concrete beam in bending using a 2D coupled DEM/micro-CT approach
PublicationW tej pracy zbadano numerycznie w warunkach 2D złożony proces pękania w krótkiej prostokątnej belce betonowej wzmocnionej jednym prętem podłużnym (bez zbrojenia pionowego) i poddanej quasi-statycznemu zginaniu w trzech punktach. Krytyczne pęknięcie poprzeczne w belce spowodowało jej uszkodzenie podczas doświadczenia. Symulacje numeryczne przeprowadzono klasyczną metodą elementów dyskretnych (DEM). Przyjęto trójfazowy opis betonu:...
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Zintegrowany system badań zanieczyszczenia środowiska oparty na wykorzystaniu analityki chemicznej i biotestów = Integrated system for assessment of environment quality based on chemical analysis and biotests/Integrated system for assessment of environment quality based on chemical analysis and biotests/
PublicationW ostatnich latach coraz częściej do oceny jakości środowiska wykorzystuje się tzw. narzędzia zintegrowane, czyli połączenie analiz chemicznych z mikrobiotestami. Umożliwić to ma identyfikację potencjalnych źródeł toksyczności w analizowanych próbkach. Niestety, znalezienie wyraźnych korelacji pomiędzy wynikami analiz chemicznych oraz oszacowanymi parametrami toksyczności nie jest prostym zadaniem i nastręcza wiele trudności.
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Comparative study of donor-induced quantum dots in Si nano-channels by single-electron transport characterization and Kelvin probe force microscopy
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Chemical, Aroma and Pro-Health Characteristics of Kaffir Lime Juice—The Approach Using Optimized HS-SPME-GC-TOFMS, MP-OES, 3D-FL and Physiochemical Analysis
PublicationThe study aimed to provide the chemical, aroma and prohealth characteristics of the kaffir lime juice. A procedure using solid-phase microextraction with gas chromatography (SPME-GC-TOFMS) was optimized and validated for the determination of terpenes of kaffir lime. Main physicochemical parameters: pH, vitamin C, citric acid and °Brix were evaluated. Micro- and macro elements were determined using microwave plasma optic emission...