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Wyniki wyszukiwania dla: 2D molecular descriptors
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On various modelling approaches to real-time visualisation of blood flow
PublikacjaThis paper reviews various modelling approaches to real-time visualisation of blood flow. These include classic, macroscale approach based on the momentum conservation equation together with a proper constitutive equation. Moreover, modern micro- and mesoscale approaches, such as molecular dynamics and dissipative particle dynamics, are discussed. Advantages and disadvantages of the discussed methods are highlighted with particular...
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A new concept of PWM duty cycle computation using the Barycentric Coordinates in a Three-Dimensional voltage vectors arrangement
PublikacjaThe paper presents a novel approach to the Pulse Width Modulation (PWM) duty cycle computing for complex or irregular voltage vector arrangements in the two (2D) and three–dimensional (3D) Cartesian coordinate systems. The given vectors arrangement can be built using at least three vectors or collections with variable number of involved vectors (i.e. virtual vectors). Graphically, these vectors form a convex figure, in particular,...
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Topical delivery of pharmaceutical and cosmetic macromolecules using microemulsion systems
PublikacjaMicroemulsions are transparent, thermodynamically stable colloidal systems. Over the recent years, they have been increasingly investigated due to their potential as skin delivery vehicles for a wide range of drug molecules. The nanoscale particle size and the specificity of microemulsion components are the main features determining the skin permeation process. However, in order to effectively cross the skin barrier, the active...
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Ipertrofan Revisited—The Proposal of the Complete Stereochemistry of Mepartricin A and B
PublikacjaBeing a methyl ester of partricin, the mepartricin complex is the active substance of a drug called Ipertrofan (Tricandil), which was proven to be useful in treatment of benign prostatic hyperplasia and chronic nonbacterial prostatitis/chronic pelvic pain syndrome. Nevertheless, no direct structural evidence on the stereochemistry of its components has been presented to date. In this contribution, we have conducted detailed, NMR-driven...
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Determination of polycyclic aromatic hydrocarbons (PAHs) and other organic pollutants in freshwaters on the western shore of Admiralty Bay (King George Island, Maritime Antarctica).
PublikacjaOrganic contamination in freshwater samples has never been investigated at the western shore of Admiralty Bay. Therefore, the presence of polycyclic aromatic hydrocarbons (PAHs) in five different sites distributed along a shore running from the Arctowski Station to the Baranowski Glacier was studied. Moreover, organic compounds such as n-alkanes, toluene and ethylbenzene were also noted. Increased ΣPAHs in late Austral summer 2016...
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Structural, functional, and stability change predictions in human telomerase upon specific point mutations,
PublikacjaOverexpression of telomerase is one of the hallmarks of human cancer. Telomerase is important for maintaining the integrity of the ends of chromosomes, which are called telomeres. A growing number of human disease syndromes are associated with organ failure caused by mutations in telomerase (hTERT or hTR). Mutations in telomerase lead to telomere shortening by decreasing the stability of the telomerase complex, reducing its accumulation,...
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Synthesis and characterization of novel renewable polyesters based on 2,5-furandicarboxylic acid and 2,3-butanediol
PublikacjaNovel polyesters from 2,5-furandicarboxylic acid or 2,5-dimethyl-furandicarboxylate and 2,3-butanediol have been synthesized via bulk polycondensation catalyzed by titanium (IV) n-butoxide, tin (IV) ethylhexanoate, or zirconium (IV) butoxide. The polymers were analyzed by size exclusion chromatography, nuclear magnetic resonance spectroscopy, Fourier transform infrared spectroscopy (FTIR), matrix-assisted laser ionization-desorption...
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Modeling the Influence of Salts on the Critical Micelle Concentration of Ionic Surfactants
PublikacjaWe show for the first time that a phenomenological, augmented volume-based thermodynamics (aVBT) model is capable to predict the critical micelle concentrations of ionic surfactants, including ionic liquids, with added salts. The model also adjusts for the type of salt added by including its molecular volume, which might form a connection to the Hofmeister effect. The other physico-chemically relevant quantities included in the...
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Future of medicine: personalized oncology
PublikacjaUnderstanding genetic and epigenetic mechanisms of tumorigenesis allows identifying many vital mutations affected the formation of various malignancies. This led to the discovery of a new therapeutic approach, based on molecular mechanisms in the world of medicine, which is called personalized medicine (PM). This review aims to outline the state of the art of the personalized medicine in treatment, taking into account anti-cancer...
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Enhanced trap-assisted recombination in organic semiconductors
PublikacjaAn analytical model to describe the interaction of excitons and charge transfer states with deep traps is formulated for the case of molecular materials. Here, we have considered the influence of a trap-assisted recombination on this phenomenon. The final expression for the effective recombination rate has been derived from the Shockley–Read–Hall theory and kinetic equations which characterize different photophysical processes....
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Wpływ parametrów asymetrycznego walcowania na krzywiznę walcowanej blachy bimetalowej = The influence of parameters of assymetric rolling on the curvature of bimmetal plate
PublikacjaWyginanie się bimetalowych blach grubych po wyjściu z kotliny walcowniczej jest zjawiskiem utrudniającym bezawaryjne prowadzenie procesu technologicznego. Na podstawie licznych prac [1¸4] można stwierdzić, że zastosowanie walcowania asymetrycznego jest jedną z metod pozwalających na wyeliminowanie niekorzystnego wpływu wyginania się dwuwarstwowej blachy po procesie walcowania. Do badań numerycznych asymetrycznego procesu walcowania...
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Conception and design of a hybrid exciter for brushless synchronous generator. Application for autonomous electrical power systems = Koncepcja i projekt hybrydowej wzbudnicy bezszczotkowego generatora synchronicznego. Zastosowanie w autonomicznych systemach elektroenergetycznych.
PublikacjaThis paper covers a subject of a hybrid excitation system for a brushless synchronous generator working with variable speed in an autonomous energy generation system (e.g. airplane power grid). A hybrid excitation system (hybrid exciter) means a synchronous machine with wound-field and permanent magnet excitation. The hybrid exciter supply a dc field current to the synchronous generator field winding through a rotating rectifier....
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Light-Induced Transformation of the Aromatic Heptaene Antifungal Antibiotic Candicidin D into Its All-Trans Isomer
PublikacjaIllumination of the aromatic heptaene macrolide antifungal antibiotic candicicin D with UV light results in an isomerization of the molecule. The product formed after irradiation of the candicidin complex with UV light (λ=365nm), namely, iso-candicidin D, was isolated and subjected to 2D NMR studies, consisting of DQF-COSY, ROESY, TOCSY, HSQC, and HMBC experiments. The obtained spectral data unambiguously evidenced that iso-candicidin...
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Heating of fuse - elements in transient and steady - state
PublikacjaPrzedstawiono wyniki obliczeń numerycznych nagrzewania topików bezpieczników w stanach nieustalonych i ustalonych i wykonanych w pakiecie FLUX 2D. W obliczeniach uwzględniono nagrzewania całej wkładki bezpiecznikowej. Do analizy wybrano temperaturę w przewężeniu topika. W wyniku przeprowadzonych badań stwierdzono, że przy obliczaniu parametrów przedłukowych należy uwzględniać przewodzenie ciepła w topiku oraz brać pod uwagę zmienną...
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MODELLING OF CONCRETE FRACTURE AT AGGREGATE LEVEL USING DEM BASED ON X-RAY mu CT IMAGES OF INTERNAL STRUCTURE
PublikacjaThe paper describes two-dimensional meso-scale numerical results of fracture in notched concrete beams under quasi-static three-point bending. Concrete was modelled as a random heterogeneous 4-phase material composed of aggregate particles, cement matrix, interfacial transitional zones (ITZs) and air voids. As a numerical approach, the discrete element method (DEM) was used. The concrete micro-structure in calculations was directly...
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Modeling of capillary fluid flow in concrete using a DEM-CFD approach
PublikacjaSformułowano połączone podejście do modelowania dwufazowego przepływu wody napędzanego hydraulicznie i kapilarnie w nienasyconym betonie. Proces przepływu analizowano numerycznie w mezoskali w warunkach dwuwymiarowych (2D), łącząc metodę elementów dyskretnych (DEM) z obliczeniową dynamiką płynów (CFD) w warunkach izotermicznych. Przeprowadzono w pełni sprzężone hydromechaniczne testy symulacyjne na małych próbkach betonu o uproszczonej...
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Mesoscopic simulations of crack propagation in concrete using cohesive elements
PublikacjaThe paper presents results of two-and three-dimensional meso-scale simulations of fracture in notched concrete beams subjected to three-point bending test. Concrete was assumed as a 3-phase material composed of aggregate grains placed in the cement matrix with Interfacial Transitional Zones (ITZs) between then. In 2D simulations macro-voids were also taken into account. The particle distribution was taken from real concrete beams...
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Intermolecular Interactions of Edaravone in Aqueous Solutions of Ethaline and Glyceline Inferred from Experiments and Quantum Chemistry Computations
PublikacjaEdaravone, acting as a cerebral protective agent, is administered to treat acute brain infarction. Its poor solubility is addressed here by means of optimizing the composition of the aqueous choline chloride (ChCl)-based eutectic solvents prepared with ethylene glycol (EG) or glycerol (GL) in the three different designed solvents compositions. The slurry method was used for spectroscopic solubility determination in temperatures...
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Automatic singing quality recognition employing artificial neural networks
PublikacjaCelem artykułu jest udowodnienie możliwości automatycznej oceny jakości technicznej głosów śpiewaczych. Pokrótce zaprezentowano w nim stworzoną bazę danych głosów śpiewaczych oraz zaimplementowane parametry. Przy pomocy sztucznych sieci neuronowych zaprojektowano system decyzyjny, który oceniono w pięciostopniowej skali jakość techniczną głosu. Przy pomocy metod statystycznych udowodniono, że wyniki generowane przez ten system...
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Ab initio chemical kinetics of Isopropyl acetate oxidation with OH radicals
PublikacjaGlobal reactivity descriptors of isopropyl acetate (IPA) and thermo-kinetic aspects of its oxidation via OH radicals have been studied. Transition state theory (TST) was utilized to estimate the bimolecular rate constants. Ten oxidation pathways have been investigated, and all of them are exothermic. The potential energy diagram has been sketched using different pre- and post-reactive complexes for all reaction pathways. Rate coefficient...
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Adaptive system for recognition of sounds indicating threats to security of people and property employing parallel processing of audio data streams
PublikacjaA system for recognition of threatening acoustic events employing parallel processing on a supercomputing cluster is featured. The methods for detection, parameterization and classication of acoustic events are introduced. The recognition engine is based onthreshold-based detection with adaptive threshold and Support Vector Machine classifcation. Spectral, temporal and mel-frequency descriptors are used as signal features. The...
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Study of pH and temperature effect on lipophilicity of catechol-containing antioxidants by reversed phase liquid chromatography
PublikacjaLipophilicity of selected antioxidant phytochemicals, including flavonoids, phenolic acids and xanthonoids, was determined by reversed phase high performance liquid chromatography with UV detection (RP-HPLC-UV). The analyses run at different temperature and pH conditions in isocratic mode suggested that lipophilicity as distribution coefficient (logD) between aqueous and organic phase decreases with increasing temperature. For...
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Microbe Cultivation Guidelines to Optimize Rhamnolipid Applications
PublikacjaIn the growing landscape of interest in natural surfactants, selecting the appropriate one for specific applications remains challenging. The extensive, yet often unsystematized, knowledge of microbial surfactants, predominantly represented by rhamnolipids (RLs), typically does not translate beyond the conditions presented in scientific publications. This limitation stems from the numerous variables and their interdependencies...
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L1 Cell Adhesion Molecule Overexpression Down Regulates Phosphacan and Up Regulates Structural Plasticity-Related Genes Rostral and Caudal to the Complete Spinal Cord Transection
PublikacjaL1 cell adhesion molecule (L1CAM) supports spinal cord cellular milieu after contusion and compression lesions, contributing to neuroprotection, promoting axonal outgrowth, and reducing outgrowth-inhibitory molecules in lesion proximity. We extended investigations into L1CAM molecular targets and explored long-distance effects of L1CAM rostral and caudal to complete spinal cord transection (SCT) in...
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MoS2-containing composite membranes for separation of environmental energy-relevant liquid and gas mixtures: A comprehensive review
PublikacjaMolybdenum sulfide (MoS2) materials adapted into membranes have demonstrated potential for different areas dealing with molecular separations. For instance, MoS2-based membranes have been proposed for distinct environmental applications, such as water treatment, seawater desalination, gas separation, and solvent separation. Emergently, such membranes have been ultimately investigated for energy-relevant gas separation mixtures,...
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Weldability of pipe grade polyethylenes as realized from thermal and mechanical properties assessments
PublikacjaSince polyethylene (PE) has been widely accepted for the production of high-pressure fluid conveying pipelines, studies devoted to weldability of PE connections were always of major importance. In this study, two industrial PE grades designed for pipe production, namely PE80 and PE100, were injection molded, cut, and then welded as PE100-PE100, PE100-PE80, and PE80-PE80. The heat-welded joints were assessed by differential scanning...
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EASY ACCESS TOOL FOR SMALL INTERFERING RNA (siRNA) DATA
PublikacjaFor many decades it was an accepted dogma of molecular genetics that the expression of genes is a “one-way-road” leading only in one direction from DNA to RNA to proteins. Recent discoveries in modern molecular genetics have challenged this dogma showing that specific RNA molecules play a central role in controlling the activity of genes by changing the structure of DNA sequences, targeting other RNAs for degradation or blocking...
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Influence of addition of carbon nanotubes on rheological properties of selected liquid lubricants - a computer simulation study
PublikacjaThis work is motivated by the improvement of anti-friction properties of lubricants by addition of CNTs proved experimentally in literature. In particular, a methodology is developed to compute the shear viscosity of liquid lubricants (Propylene Glycol) based on Molecular Dynamics simulation. Non-Equilibrium molecular dynamics (NEMD) approach is used with a reactive force field ReaxFF implemented in LAMMPS. The simulations are...
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Investigation of Thermoplastic Polyurethanes Synthesized via Two Different Prepolymers
PublikacjaThe man aim of this work was to investigate the effect of the molecular weight of polyols, mixture of prepolymers, and [NCO]/[OH] molar ratio used during the prepolymer chain extending step on the chemical structure, thermomechanical and mechanical properties, and thermal stability of thermoplastic poly(ether-urethane)s In this work thermoplastic poly(ether-urethane)s were synthesized by using polyols with a various molecular weight,...
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Solvation of ionic liquids based on N-methyl-N-alkyl morpholinium cations in dimethylsulfoxide – volumetric and compressibility studies
PublikacjaThe density and sound velocity of the solutions of ionic liquids based on N-alkyl-N-methyl-morpholinium cations, N-ethyl-N-methylmorpholinium bis(trifluoromethanesulfonyl)imide, N-butyl-N-methylmorpholinium bis(trifluoromethanesulfonyl)imide, N-methyl-N-octyl-morpholinium bis(trifluoromethanesulfonyl)imide and N-decyl-N-methylmorpholinium bis(trifluoromethanesulfonyl)imide in dimethylsulfoxide were measured at T = (298.15 to 318.15)...
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Interactions of positrons with atoms and molecules
PublikacjaThe positron is the antiparticle of the electron. It has the same mass as the electron, but opposite charge. The understanding of the interactions of positrons with normal matter, like atoms and molecules, is of interest in various scientific fields, like nuclear medicine, plasma physics and astronomy. In this talk we will give a short introduction to some theoretical methods to describe the interactions of positrons with atoms...
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Low energy elastic electron scattering from benzonitrile (C6H5CN)
PublikacjaWe present experimental differential elastic scattering cross sections (DCSs) for low energy electron scattering from benzonitrile along with integral and momentum-transfer cross sections that are determined from these DCSs. The measurements of DCSs are obtained using the relative flow method with helium as the standard gas, in a crossed electron-molecular gas beam arrangement. Our measurements are made at incident electron energies...
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Reconstruction of 3D structure of positive corona streamer by local methods
PublikacjaThe computer algorithms were used for reconstruction of streamer 3D structure. We propose the 3D tree structure model of corona discharge streamer composed with nodes and edges between chosen couples of nodes, which enables easy computation of some important parameters ofstreamers. The 3D model can be derived directly from two projection images by global methods like evolutionary searching or particle simulations. In this paper...
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Experimental and Numerical Analysis of Air Trapping in a Porous Medium with Coarse Textured Inclusions
PublikacjaThe paper presents a 2D upward infiltration experiment performed on a model porous medium consisting of fine sand background with two inclusions made of coarser sands. The purpose of the experiment was to investigate the effects of structural air trapping, which occurs during infiltration as a result of heterogeneous material structure. The experiment shows that a significant amount of air becomes trapped in each of the inclusions. Numerical...
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Structural Variety of Cobalt(II), Nickel(II), Zinc(II), and Cadmium(II) Complexes with 4,4′-Azopyridine: Synthesis, Structure and Luminescence Properties
PublikacjaSelf-assembled bi- and polymetallic complexes of CoII, NiII, ZnII, and CdII were obtained by the reaction of 4,4′-azopyridine (azpy) with metal tri-tert-butoxysilanethiolates (Co, 1; Cd, 2), acetylacetonates (Ni, 3; Zn, 4), and acetates (Cd, 5). All compounds were characterized by single-crystal X-ray structure analysis, elemental analysis, FTIR spectroscopy, and thermogravimetry. Complexes 1, 2 and 4, 5 exhibit diverse structural...
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Application of the 2-deoxyglucose scaffold as a new chiral probe for elucidation of the absolute configuration of secondary alcohols
PublikacjaHerein, we present the application of 2-deoxy-D-glucose derivatives as chiral probes for elucidation of the absolute configuration of chiral secondary alcohols. The probes are attached to the studied molecules via glycosylation reaction and the resulting products are examined by a set of standard 2D NMR experiments. The absolute configuration of an oxymethine carbon atom binding the probe is established on a basis of a set of diagnostic...
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The inverse problem in a hyperbolic section radial compressor.
PublikacjaNa przykładzie wirnika sprężarki porównano wyniki rozwiązania zadania odwrotnego w ramach modelu 2D prowadzącego do kształtu wirnika, z zadaniem prostym, w ramach modelu 3D, dla skonstruowanego wirnika na bazie modelu 2D.Zasadniczym celem było uzyskanie równomiernych (bez oderwań) pól parametrów w obrębie wirnika sprężarki. Pokazano jak zmiana obrysu wirnika, z klasycznego kształtu stożkowego na hiperboliczny, wpłynąć może na...
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Fluorine ions in photocatalysts’ synthesis: an obstacle or an ally? The investigation of photocatalysts in Ti-O-F system
PublikacjaTitanium(IV) oxide (TiO2) is one of the most promising photocatalysts, which is expected to be applied in the photocatalytic degradation of xenobiotics. For sustainable development and green chemistry approach recently, much effort has been paid to enhance TiO2 photocatalytic activity in UV-vis light by modifying its structure. The photocatalytic process’s complexity cannot be simply described as electron-hole pairs generations...
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Correlated Particle Motion and THz Spectral Response of Supercritical Water
PublikacjaMolecular dynamics simulations of supercritical water reveal distinctly different distance-dependent modulations of dipolar response and correlations in particle motion compared to ambient conditions. The strongly perturbed H-bond network of water at supercritical conditions allows for considerable translationaland rotational freedom of individual molecules. These changes give rise to substantially different infrared spectra and...
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Seafloor Characterisation and Imaging Using Multibeam Sonar Data
PublikacjaThe approach to seafloor characterisation and imaging is presented. It relies on the combined, concurrent use of several techniques of multibeam sonar data processing. The first one is based on constructing the grey-level sonar images of seabed using the backscattering strength calculated for the echoes received in the consecutive beams. Then, the set of parameters describing the local region of sonar image is calculated. The second...
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Identification and properties of the psychrophilic bacterium Desulfolatea psychrophila single-stranded DNA binding proteins
PublikacjaTo study the biochemical properties of SSB from Desulfolatea psychrophila (DpsSSB), we have cloned the ssb genes obtained by PCR and have developed Escherichia coli overexpression systems. The gene consists of an open reading frame of 426 nucleotides encoding SSB protein of 142 amino acids with a calculated molecular mass of 15.6 kDa and it is the smallest known bacterial SSB protein indentified to date. The amino-acid sequence...
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Two highly thermostable paralogous single-stranded DNA-binding proteins from Thermoanaerobacter tengcongensis
PublikacjaThe thermophilic bacterium Thermoanaerobacter tengcongensis has two single-stranded DNA-binding (SSB) proteins, designated TteSSB2 and TteSSB3. In a SSB complementation assay in Escherichia coli, only TteSSB3 took over the in vivo function of EcoSSB. We have cloned the ssb genes obtained by PCR and have developed E. coli overexpression systems. The TteSSB2 and TteSSB3 consist of 153 and 150 amino acids with a calculated molecular...
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Principles and applications of Ligation Mediated PCR methods for DNA-based typing of microbial organisms
PublikacjaA significant number of DNA-based techniques has been introduced into the field of microorganisms’ characterization and taxonomy. These genomic fingerprinting methods were developed to detect DNA sequence polymorphisms by using general principles, such as restriction endonuclease analysis, molecular hybridization, and PCR amplification. In recent years, some alternative techniques based on ligation of oligonucleotide adapters before...
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Toward Polyethylene–Polyester Block and Graft Copolymers with Tunable Polarity
PublikacjaThe synthesis and characterization of polyethylene–polyester block and graft copolymers and their potential as compatibilizers in polyethylene-based polymer blends are being described. The various routes to functionalized polyethylenes and the corresponding block/graft copolymers have been compared and evaluated for their scalability to industrial scale production. Hydroxyl chain-end and randomly OH-functionalized HDPE as well...
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A comparative study on the decolorization of Tartrazine, Ponceau 4R, and Coomassie Brilliant Blue using persulfate and hydrogen peroxide based Advanced Oxidation Processes combined with Hydrodynamic Cavitation
PublikacjaDecolorization of Ponceau 4R, Tartrazine, and Coomassie Brilliant Blue (CBB) was studied using hybrid processes of hydrodynamic cavitation (HC) with potassium persulfate (KPS) and hydrogen peroxide (H2O2). The different properties of these dyes such as hydrophobicity, molecular structures, and molecular weights provided this opportunity to investigate the effects of these factors by comparing the decolorization values of the dyes....
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Acid–Base Equilibrium and Self-Association in Relation to High Antitumor Activity of Selected Unsymmetrical Bisacridines Established by Extensive Chemometric Analysis
PublikacjaUnsymmetrical bisacridines (UAs) represent a novel class of anticancer agents previously synthesized by our group. Our recent studies have demonstrated their high antitumor potential against multiple cancer cell lines and human tumor xenografts in nude mice. At the cellular level, these compounds affected 3D cancer spheroid growth and their cellular uptake was selectively modulated by quantum dots. UAs were shown to undergo metabolic...
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Thermosensitive composite based on agarose and chitosan saturated with carbon dioxide. Preliminary study of requirements for production of new CSAG bioink.
PublikacjaThis study introduces a method for producing printable, thermosensitive bioink formulated from agarose (AG) and carbon dioxide-saturated chitosan (CS) hydrogels. The research identified medium molecular weight chitosan as optimal for bioink production, with a preferred chitosan hydrogel content of 40–60 %. Rheological analysis reveals the bioink's pseudoplastic behavior and a sol-gel phase transition between 27.0 and 31.5 °C. The...
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Modelling charge transfer processes in C2+ -tetrahydrofuran collision for ion-induced radiation damage in DNA building blocks
PublikacjaInvestigations of collision-induced processes involving carbon ions and molecules of biological interest in particular DNA building blocks, are crucial to model the effect of radiation on cells in order to improve medical treatments for cancer therapy. Using carbon ions appears to be one of the most efficient ways to increase biological effectiveness to damage cancerous cells by irradiating deep-seated tumors. Therefore, interest...
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Novel Biomass-Based Polymers: Synthesis, Characterization, and Application
PublikacjaA wide range of polymers were prepared from biomass-derivatives, using different polymerization mechanisms. Well-defined, fully hydroxy-functional polyesters based on aliphatic diols were synthesized, using either conventional metal-based catalysts or the organic superbase 1,5,7-triazabicyclododecene (TBD). Unsaturated polyesters were also made, offering additional functionality to these biobased resins. Metal-catalyzed or enzymatic...
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Benzene-induced hydro(solvo)thermal synthesis of Cu2+ and Zn2+ coordination polymers based on 1,3-benzenedicarboxylate
PublikacjaHydro(solvo)thermal reactions of Cu(NO3)2·2.5H2O or Zn(NO3)2·6H2O with 1,3-H2bdc provided two structurally different coordination polymers; a 2D network “metallacalixarene” based on the paddlewheel-type cluster with the formula [Cu(1,3-bdc)·H2O]·H2O (1) and a 3D framework [Zn(1,3-bdc)] (2), respectively. The use of a base was unnecessary in this synthesis; however, the presence of benzene played a crucial role in the crystallization...