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Search results for: HIV-1 INTEGRASE, INHIBITORS, DOCKING, ACTIVE SITE, ALLOSTERIC SITE,MOLECULAR DYNAMICS
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Analysis of interactions responsible for vasopressin binding to human neurohypophyseal hormone receptors—molecular dynamics study of the activated receptor–vasopressin–Gα systems
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"Car-Parrinello molecular dynamics" jako kluczowe narzędzie informatyczne w badaniach syntezy cienkich warstw diamentowych metodą PA CVD
PublicationPraca omawia zastosowanie metody Car-Parrinello MD w symulacji procesu wzrostu cienkich warstw diamentowych w metodzie PAC VD.
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Quantum corrections to phi^4 model solutions and applications to Heisenberg chain dynamics
PublicationThe Heisenberg spin chain is considered in φ^4 model approximation. Quantum corrections to classical solutions of the one-dimensional φ^4 model within the correspondent physics are evaluated with account of rest d−1 dimensions of a d-dimensional theory. A quantization of the model is considered in terms of spacetime functional integral. The generalized zeta-function formalism is used to renormalize and evaluate the functional integral...
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Robust algorithm for active feedback control of narrowband noise
PublicationThe problem of active control of narrowband acoustic noise is considered. It is shown that the proposed earlier feedback control algorithm called SONIC (self-optimizing narrowband interference canceller), based on minimization of the L2-norm performance measure, can be re-derived using the L1 approach. The resulting robust SONIC algorithm is more robust to heavy-tailed measurement noise, such as the αlpha-stable noise, than the...
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Computational Selectivity Assessment of Protease Inhibitors against SARS-CoV-2
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Utilizing pulse dynamics for non-invasive Raman spectroscopy of blood analytes
PublicationNon-invasive measurement methods offer great benefits in the field of medical diagnostics with molecular-specific techniques such as Raman spectroscopy which is increasingly being used for quantitative measurements of tissue biochemistry in vivo. However, some important challenges still remain for label-free optical spectroscopy to be incorporated into the clinical laboratory for routine testing. In particular, non-analyte-specific...
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NADPH-Cytochrome P-450 reductase in strongly involved in activating metabolic transformatios of 9-amino-1-nitroacridine antitumor agents
PublicationCelem pracy było wyjaśnienie roli reduktazy cytochromu P-450 jaką odgrywa ten enzym w przemianach metabolicznych dwóch związków przeciwnowotworowych z grupy pochodnych 1-nitroakrydyny. Zastosowano metodę HPLC do rozdziału metabolitów, a badania struktur przeprowadzono stosując metodę ESI-MS. Wykazano, że badana reduktaza jest zaangażowana bardziej w metabolizm aktywacyjny 1-nitroakrydyn niż metabolizm detoksykacyjny.
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Structural changes of a simple peptide—Trpzip-1—in aqueous solutions and the corresponding hydration phenomena under the influence of temperature
PublicationTrpzip-1, a simple β-hairpin, is a rare example of peptide with stable secondary structure and can be a convenient model to study temperature-related processes that potential prion or amyloid proteins undergo. Although its sequence is simple, the exact processes which the peptide undergoes in aqueous solutions are quite complex and not well understood. The selection of well-established experimental (DSC, FTIR) and theoretical methods...
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Potent antitumor 4-methyl-1-nitroacridine C-1748 induces apoptosis only in part of colon cells
PublicationZbadaliśmy zdolność pochodnej 4-metylo-1-nitroakrydyny C-1748 do indukcji apoptozy w ludzkich komórkach nowotworów jelita grubego HCT-8 i HT29 w stężeniach biologicznie istotnych. Zjawisko apoptozy określiliśmy na podstawie zmian morfologicznych jak i biochemicznych tj. fragmentacji DNA, aktywacji kaspazy-3, spadku potencjału mitochondrialnego, eksternalizacji fosfatydyloseryny i pojawiania się frakcji sub-G1. Wykazaliśmy, że pochodna...
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Development of potent and effective SARS-CoV-2 main protease inhibitors based on maleimide analogs for the potential treatment of COVID-19
PublicationIn the present work, we report a new series of potent SARS-CoV-2 Main Protease (Mpro) inhibitors based on maleimide derivatives. The inhibitory activities were tested in an enzymatic assay using recombinant Mpro (3CL Protease from coronavirus SARS-CoV-2). Within the set of new Mpro inhibitors, 6e demonstrated the highest activity in the enzymatic assay with an IC50 value of 8.52 ± 0.44 mM. The IC50 value for Nirmatrelvir (PF-07321332,...
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Supplementation with antioxidant vitamins prevents oxidative modification of DNA in lymphocytes of HIV-infected patients
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The surface photoconductivity in molecular layers
PublicationW pracy przedstawiono rezultaty analizy fotoprądów powierzchniowych w cienkich warstwach tetracenu i pentacenu. W szczególności badano wpływ obecności defektów strukturalnych w warstwach na charakterystyki fotoprądów i transport nośników ładunku.
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Novel 2-alkythio-4-chloro-N-[imino(heteroaryl)methyl]benzenesulfonamide Derivatives: Synthesis, Molecular Structure, Anticancer Activity and Metabolic Stability
PublicationA series of novel 2-alkythio-4-chloro-N-[imino-(heteroaryl)methyl]benzenesulfonamide derivatives, 8–24, were synthesized in the reaction of the N-(benzenesulfonyl)cyanamide potassium salts 1–7 with the appropriate mercaptoheterocycles. All the synthesized compounds were evaluated for their anticancer activity in HeLa, HCT-116 and MCF-7 cell lines. The most promising compounds, 11–13, molecular hybrids containing benzenesulfonamide...
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Performance of Passive and Active Balancing Systems of Lithium Batteries in Onerous Mine Environment
PublicationTo use lithium-iron-phosphate battery packs in the supply systems of any electric mining equipment and/or machines, the required conditions of work safety must be met. This applies in particular to coal mines endangered by fire and/or explosion. To meet the spark-safety conditions, the cells (together with the battery management system—BMS) must be isolated from the influence of the environment, and therefore placed in special...
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The biological role of prolyl oligopeptidase and the procognitive potential of its peptidic inhibitors from food proteins
PublicationProlyl oligopeptidase (POP) is a conserved serine protease belonging to proline-specific peptidases. It has both enzymatic and non-enzymatic activity and is involved in numerous biological processes in the human body, playing a role in e.g., cellular growth and differentiation, inflammation, as well as the development of some neurodegenerative and neuropsychiatric disorders. This article describes the physiological and pathological...
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A Note on Knowledge Management Education: Towards Implementing Active Learning Methods
PublicationKnowledge Management as an area of education is still a big challenge for teachers and practitioners. Nevertheless, there are several useful teaching methods in active education, especially oriented towards courses where innovation and delivering dynamic knowledge are critical. The goal of the paper is to present and discuss criteria relevant in the selection of active educational methods supporting knowledge management courses....
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The Ellenbogen's “Matter as Software” Concept for Quantum Computer Implementation. C60 and X@C60 Molecules as Available Molecular Building Blocks (MBBs) for Tip-Based Nanofabrication (TBN) of Quantum Computing Devices
PublicationThe TBN bottom-up strategy of building quantum devices from C60 and X@C60 MBBs is proposed as an extension of the Ellenbogen's “Matter as Software” idea to quantum information processing. The capped SW or DW CNT STM tip is considered as device for manipulating C60 and X@C60 molecules. In this article, the possibility of using easily available on the market C60 Fullerene and endohedral X@C60 molecules together with commercial CNT...
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Structural Factors Affecting Cytotoxic Activity of (E)-1-(Benzo[d ][1,3]oxathiol-6-yl)-3-phenylprop-2-en-1-one Derivatives
PublicationDerivatives of (E)-1-(5-alkoxybenzo[d][1,3]oxathiol-6-yl)-3-phenylprop-2-en-1-one (1) demonstrated exceptionally high in vitro cytotoxic activity, with IC50 values of the most active derivatives in the nanomolar range. To identify structural fragments necessary for the activity, several analogs deprived of selected fragments were prepared, and their cytotoxic activity was tested. It was found that the activity depends on combined effects...
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Introduction of non-natural amino acid residues into the substrate-specific P1 position of trypsin inhibitor SFTI-1 yields potent chymotrypsin and cathepsin G inhibitors
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Environmental characteristics of a tundra river system in Svalbard. Part 1: Bacterial abundance, community structure and nutrient levels
PublicationThe Arctic hosts a set of unique ecosystems, characterised by extreme environmental conditions and undergoing a rapid change resulting from the average temperature rising. We present a study on an aquatic ecosystem of the Revelva catchment (Spitsbergen), based on samples collected from the lake, river and their tributaries, in the summer of 2016. The landscape variety of the study site and the seasonal change in the hydrological...
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Power System Dynamics. Stability and Control. 3rd edition
PublicationComprehensive, state-of-the-art review of information on the electric power system dynamics and stability. It places the emphasis first on understanding the underlying physical principles before proceeding to more complex models and algorithms. The book explores the influence of classical sources of energy, wind farms and virtual power plants, power plants inertia and control strategy on power system stability. The book cover...
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The dynamics of the total output of the Japanese fisheries sector: An analysis using input-output approach
PublicationThe purpose of this study is to investigate the dynamics of the total output of the fisheries industry when the changes of the final demand occur. This study focuses on the case of Japan. This study employs a demand-pull Input-Output (IO) quantity model, one of the calculation instruments in the IO analysis, as an analysis tool. Two conditions are included in calculation and analysis parts, namely (1) “whole sector change”, and...
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1+1 Protection of Overlay Distributed Computing Systems: Modeling and Optimization
PublicationW niniejszym artykule przedstawiono autorską koncepcję ochrony transmisji od krańca do krańca (ang. 1+1 protection) dla systemów przetwarzania rozproszonego (ang. distributed computing systems). Artykuł prezentuje nowatorskie rozwiązanie dedykowane systemom typu ''overlay'', w których system przetwarzania rozproszonego stanowi warstwę najwyższą w warstwowej architekturze sieci, korzystającą z usług warstwy sieci transportowej....
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Identification and molecular modeling of a novel lipase from an Antarctic soil metagenomic library.
PublicationIn this work, we present the construction of a metagenomic library in Escherichia coli using pUC19 vector and environmental DNA directly isolated from Antarctic topsoil and screened for lipolytic enzymes. The screening on agar supplemented with olive oil and rhodamine B revealed one clone with lipolytic activity (Lip1) out of 11,000 E. coli clones. This clone harbored a plasmid, pLip1, which has an insert of 4722 bp that has been...
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Ekspertyza(1)
PublicationEkspertyza dotycząca podtrzymania odwołania złożonego przez firmę EAS ENVIMET POLSKA Sp. z o.o. z siedzibą w Wieliczce, ul. Park Kingi 1 32-020 Wieliczka w Krajowej Izbie Odwoławczej przy Prezesie Urzędu Zamówień Publicznych, ul. Postępu 17a 02-676 Warszawa, wobec treści ogłoszenia o zamówieniu opublikowanym dnia 20 lipca 2013r. w Dzienniku Urzędowym Unii Europejskiej pod numerem 2013/S 140-243351 oraz wobec postanowień specyfikacji...
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(R,R)-1-Acetyl-1'-(2,4,6-trinitrophenyl)-2,2'-bipyrrolidine
Publication(R,R)-1-Acetyl-1'-(2,4,6-trinitrophenyl)-2,2'-bipyrrolidine has been synthesized and its rentgenostructure has been determined. The structure of the title molecule, C16H19N5O7, is mainly determined by the steric effect of a bulky 2,4,6-trinitrophenyl group attached to the N atom of a pyrrolidine ring. Both pyrrolidine rings adopt an envelope conformation, with one of the methylene C atoms as the flap in each case, and the N-C-C-N...
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Cytochrome P450 izoenzymes involved in metabolism of antitumor 9-amino-1-nitroacridine derivatives, C-857, C-1748
PublicationPraca jest częścią szerszych badań zmierzających do poznania molekularnego mechanizmu metabolicznej transformacji przeciwnowotworowych pochodnych 9-amino-1-nitroakrydyny. W naszym zespole wyselekcjonowano pochodną nowej generacji, która w porównaniu z poprzednimi wykazała znacznie obniżoną toksyczność ogólną. W wyniku przeprowadzonych badań wykazaliśmy, że nowa pochodna jest znacznie mniej podatna na metabolizm katalizowany przez...
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Circular saw vibrations or dynamics of the spindle
PublicationSawing of wood with circular saws is a typical example of cutting with multi-blade tools. In that kind of cutting, theposition accuracy of following tool blades is a crucial factor which affects the cutting process and machining final effects.Position tooth errors may cause deterioration in cutting conditions, changes in loads of individual teeth and the tool as a whole,and also a decrease in accuracy and surface quality after...
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In vitro and in silico assessment of anti-inflammatory activity of cocoa powders
PublicationPlants are considered the major sources of biologically active compounds, which provide unlimited opportunities for their use either as medical treatments or as novel drug formulations. Cocoa powder is frequently used in nutrition and is known to have many benefits thanks to its wide range of biological activities. The presented study was focused on th evaluation of the anti-inflammatory potential of extracts obtained from cocoa...
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The Role of Electrostatics in Enzymes: Do Biomolecular Force Fields Reflect Protein Electric Fields?
PublicationPreorganization of large, directionally oriented, electric fields inside protein active sites has been proposed as a crucial contributor to catalytic mechanism in many enzymes, and it may be efficiently investigated at the atomistic level with molecular dynamics simulations. Here, we evaluate the ability of the AMOEBA polarizable force field, as well as the additive Amber ff14SB and Charmm C36m models, to describe the electric...
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Bias-Dependent Dynamics of Degradation and Recovery in Perovskite Solar Cells
PublicationDegradation of perovskite solar cells (PSCs) is often found to be partially or fully reversible when the cells are allowed to recover in the dark. Unlike the dynamics of degradation, knowledge about the dynamics of PSC cell recovery is very limited. Here, we demonstrate that the PSC recovery strongly depends on the electrical bias conditions during the light-induced degradation and that it can be manipulated by applying an external...
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Dynamics of Field Line Mappings in Magnetic Flux Tubes
PublicationWe study the topological constraints on the dynamics of magnetic field lines in flux tubes. Our approach is based on the application of the topological invariant: fixed point index. We consider periodic flux tubes and find various restrictions on the field lines that come from the sequence of fixed point indices of iterations. We also analyze the case of a tube with a cylindrical obstacle, deducing some special dynamical properties...
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Towards detecting programmers’ stress on the basis of keystroke dynamics
PublicationThe article describes the idea of detecting stress among programmers on the basis of keystroke dynamics. An experiment with a group of students of artificial intelligence classes was performed. Two samples of keystroke data were recorded for each case, the first while programming without stress, the second under time pressure. A number of timing and frequency parameters were calculated for each sample. Then statistical analysis...
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Potent antitumor 4-methyl-1-nitroacridine C-1748 induces apoptosis only in part of colon cells
PublicationCelem przedstawionej pracy było zbadanie zdolności pochodnej 1-nitroakrydyny C-1748 do indukcji apoptozy komórek raka jelita grubego HCT8 i HT29 pochodzenia ludzkiego. Śmierć komórek była badana przez określony czas inkubacji komórek ze związkiem w stężeniach odpowiadających wartościom EC90 lub ich wielokrotnościom przez czas od 3 do 72 godzin. Uzyskane wyniki wskazują, że C-1748 indukuje apoptozę zależną od czasu tylko w części...
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Biologically active compounds based on the carbazole scaffold - synthetic and mechanistic aspects
PublicationDoctoral dissertation is divided into three main parts: introduction, results and discussion and experimental. The introduction is divided into four main parts which describe: 5-hydroxytryptamine receptors, the most popular antidepressants, new compounds based on the carbazole structure with affinity for serotonin receptors, telomeres and telomerase with their functions, telomerase inhibition strategies, carbazoles approved in...
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Chitosan-Based Membranes as Gentamicin Carriers for Biomedical Applications — Influence of Chitosan Molecular Weight
PublicationOver the past decade, much attention has been paid to chitosan as a potential drug carrier because of its non-toxicity, biocompatibility, biodegradability and antibacterial properties. The effect of various chitosan characteristics on its ability to carry different antibiotics is discussed in the literature. In this work, we evaluated the influence of the different molecular weights of this polymer on its potential as an antibacterial...
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Selection of effective cocrystals former for dissolution rate improvement of active pharmaceutical ingredients based on lipoaffinity index
PublicationNew theoretical screening procedure was proposed for appropriate selection of potential cocrystal formers possessing the ability of enhancing dissolution rates of drugs. The procedure relies on the training set comprising 102 positive and 17 negative cases of cocrystals found in the literature. Despite the fact that the only available data were of qualitative character, performed statistical analysis using binary classification...
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Problems of Active Dynamic Thermography Measurement Standardization in Medicine
PublicationReliability of thermographic diagnostics in medicine is an important practical problem. In the field of static thermography, a great deal of effort has been made to define the conditions for thermographic measurements, which is now the golden standard for such research. In recent years, there are more and more reports on dynamic tests with external stimulation, such as Active Dynamic Thermography, Thermographic Signal Reconstruction...
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Structural Control of Photoinduced Dynamics in 4H-Imidazole- Ruthenium Dyes
PublicationThe photoinduced dynamics of a series ofterpyridine 4H-imidazole-ruthenium complexes, which constitutea new family of panchromatic dyes, is investigated. Thedynamics involves two excited states localized within the 4Himidazolesphere. Upon MLCT excitation, an excited state ispopulated, which is localized on the central part of the 4Himidazoleligand caused by its nonplanar conformation. Thepopulation of the second excited state is...
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Keystroke Dynamics Patterns While Writing Positive and Negative Opinions
PublicationThis paper deals with analysis of behavioural patterns in human–computer interaction. In the study, keystroke dynamics were analysed while participants were writing positive and negative opinions. A semi-experiment with 50 participants was performed. The participants were asked to recall the most negative and positive learning experiences (subject and teacher) and write an opinion about it. Keystroke dynamics were captured and...
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Modeling Dynamics of Autonomous Underwater Vehicle.
PublicationArtykuł dotyczy budowy modelu autonomicznego pojazdu podwodnego do celów syntezy układu sterowania pojazdem. Rozważany pojazd ma długośc ok. 1 m i 30 cm średnicy. Wyposażony jest w 5 pędników, które pozwalają na sterowanie w pięciu stopniach swobody. Do badań wykorzystano model o 4 stopniach swobody. Dokonano identyfikacji parametrycznej modelu. Model zrealizowano w środowisku programowym Matlab/Simulink.
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General form of fixed point indices of an iterated C^1 map andinfiniteness of minimal periods
PublicationDla zwartego podzbioru punktów periodycznych gładkiego odwzorowania podana zostaje formuła na indeksy iteracji. Wynik stanowi uogólnienie rezultatu Chowa, Malleta-Pareta i Yorke'a.
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Can sodium 1-alkylsulfonates participate in the sodium dodecyl sulfate micelle formation?
PublicationThe aggregation behavior of sodium dodecyl sulfate (SDS) was studied in an aqueous solution in the presence of increasing concentrations of selected sodium 1-alkylsulfonates, namely sodium 1-octanesulfonate, sodium 1-decanesulfonate, and sodium 1-dodecanesufonate. The critical micelle concentration (CMC) of SDS was determined by conductivity and fluorescence intensity measurements. The steady-state fluorescence quenching experiments...
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Prediction of coking dynamics for wet coal charge
PublicationA one-dimensional transient mathematical model describing thermal and flow phenomena during coal coking in an oven chamber was studied in the paper. It also accounts for heat conduction in the ceramic oven wall when assuming a constant temperature at the heating channel side. The model was solved numerically using partly implicit methods for gas flow and heat transfer problems. The histories of temperature, gas evolution and internal...
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New potent cathepsin G phosphonate inhibitors
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Inhibitors of amino acids biosynthesis as antifungal agents
PublicationFungal microorganisms, including the human pathogenic yeast and filamentous fungi, are able to synthesize all proteinogenic amino acids, including nine that are essential for humans. A number of enzymes catalyzing particular steps of human-essential amino acid biosynthesis are fungi specific. Numerous studies have shown that auxotrophic mutants of human pathogenic fungi impaired in biosynthesis of particular amino acids exhibit...
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ACEI and ARB — Each Unique RAAS Inhibitors
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Catalytic topoisomerase II inhibitors in cancer therapy.
PublicationDNA topoizomeraza II jest jednym z głównych celów molekularnych dla leków stosowanych w terapii przeciwnowotworowej. Wszystkie inhibitory tego enzymu są zdolne do zakłócania w jeden z etapów cyklu katalitycznego topoizomerazy II. Związki, które stabilizują kowalencyjny kompleks DNa i topoizomerazy II (znany jako kompleks rozszczepialny) są nazywane truciznami topoizomerazy, inne związki, które hamują aktywność enzymu na innych...
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The Dynamics of Trade Relations between Ukraine and Romania: Modelling and Forecasting
PublicationThe article examines the monthly dynamics of exports, imports and balance of trade between Ukraine and Romania in the period from 2005 to 2021. Time series from 2015 to 2021 were used for modelling and forecasting (since the date the European Union–Ukraine Association Agreement took effect). Adequate models of the dynamics series of the Box-Jenkins methodology were built: additive models with seasonal component ARIMA (Autoregressive...
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Design and evaluation of a base module of active power electronic transformer
PublicationThis paper presents an active power electronic transformer (APET) based on modular structure. The proposed three phase APET consists of at least three base modules (BM). The input/output stage of the BM is based on half-bridge sub modules. The isolation stage includes a medium frequency transformer and is realized as a dual half-bridge. The paper describes construction process and explains the control strategy. The theoretical...