Wyniki wyszukiwania dla: FUNCTIONAL MATERIAL
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Extractive detoxification of feedstocks for the production of biofuels using new hydrophobic deep eutectic solvents – Experimental and theoretical studies
PublikacjaThe paper presents a synthesis of novel hydrophobic deep eutectic solvents (DESs) composed of natural components, which were used for removal of furfural (FF) and 5-hydroxymethylfurfural (HMF) from lignocellulosic hydrolysates. The main physicochemical properties of DESs were determined, followed by explanation of the DES formation mechanism, using 1H NMR, 13C NMR and FT-IR analysis and density functional theory (DFT). The most...
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The imidazoacridinone C-1311 induces p53-dependent senescence or p53-independent apoptosis and sensitizes cancer cells to radiation
PublikacjaC-1311 is a small molecule, which has shown promise in a number of preclinical and clinical studies. However, the biological response to C-1311 exposure is complicated and has been reported to involve a number of cell fates. Here, we investigated the molecular signaling which determines the response to C-1311 in both cancer and non-cancer cell lines. For the first time we demonstrate that the tumor suppressor, p53 plays a key role...
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Correlation–polarization effects in electron/positron scattering from acetylene: A comparison of computational models
PublikacjaDifferent computational methods are employed to evaluate elastic (rotationally summed) integral and differential cross sections for low energy (below about 10 eV) positron scattering off gas-phase C2H2 molecules. The computations are carried out at the static and static-plus-polarization levels for describing the interaction forces and the correlation–polarization contributions are found to be an essential component for the correct...
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Simulation-driven size-reduction-oriented design of multi-band antennas by means of response features
PublikacjaThis study addresses the problem of explicit size reduction of multi-band antennas by means of simulation-driven optimisation. The principal difficulty of electromagnetic (EM)-based miniaturisation of multi-band antennas is that several resonances have to be controlled independently (both in terms of their frequency allocation and depth) while attempting to reduce physical dimensions of the structure at hand. The design method...
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Hardware-Software Implementation of Basic Principles Simulator of Nuclear Reactor Processes
PublikacjaThe paper presents implementation process of basic principle simulators of a nuclear reactor processes. Simulators are based on point-models of processes: kinetics of neutrons, heat generation and exchange, poisoning and burning-up nuclear fuel. Reference simulator was developed in MATLAB/Simulink without taking into account real-time operation. Second simulator was built using the toolbox xPC with hard real-time requirements....
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Enhanced photocatalytic properties of lanthanide-TiO2 nanotubes: An experimental and theoretical study
PublikacjaA series of Er-, Yb-, Ho-, Tb-, Gd-, Pr-TiO2 nanotubes (RE-NTs) was prepared via an electrochemical method. The as-prepared photocatalysts were characterized by X-ray diffraction (XRD), X-ray photoelectron spectroscopy (XPS), UV–vis absorption, scanning electron microscopy (SEM) and luminescent spectroscopy. The experiments demonstrated that toluene in the gas phase was successfully degraded under visible light (LEDs λmax = 465...
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Experimental and DFT insights into an eco-friendly photocatalytic system toward environmental remediation and hydrogen generation based on AgInS2 quantum dots embedded on Bi2WO6
PublikacjaBismuth tungstate (Bi2WO6) can work as a photocatalyst but suffers from rapid recombination of photogenerated charge carriers. Herein, density functional theory (DFT) simulations revealed that the formation of a thermodynamically stable AgInS2(112)/Bi2WO6(010) heterojunction could promote charge separation and enhance the photoactivity of Bi2WO6. To confirm these theoretical predictions, a new type of photocatalysts in the form...
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Deep eutectic solvents based highly efficient extractive desulfurization of fuels – Eco-friendly approach
PublikacjaThe developed process is based on alternative, green and cheap solvents for efficient desulfurization of fuels. Several deep eutectic solvents (DESs) were successfully synthesized and studied as extraction solvents for desulfurization of model fuel containing thiophene (T), benzothiophene (BT) and dibenzothiophene (DBT). The most important extraction parameters (i.e. kind of DES, DES: fuel volume ratio, hydrogen bond acceptor:...
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‘Acridines’ as New Horizons in Antifungal Treatment
PublikacjaFrequent fungal infections in immunocompromised patients and mortality due to invasive mycosis are important clinical problems. Opportunistic pathogenic Candida species remain one of the leading causes of systemic mycosis worldwide. The repertoire of antifungal chemotherapeutic agents is very limited. Although new antifungal drugs such as lanosterol 14α-demethylase and β-glucan synthase inhibitors have been introduced into clinical...
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Functionalization of Parylene During Its Chemical Vapor Deposition
PublikacjaTwo possible mechanisms for the reaction of four halogenated (metha)acrylate-based molecules with Parylene [poly (paraxylylene)] during its chemical vapor deposition were proposed. The chemical reactivity of acrylate double bond with the paraxylylene biradical was calculated for all four (metha)acrylate-based molecules. These calculations allowed the evaluation of the energetically favorable mechanism and indeed a direct correlation...
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Stress Relaxation Behaviour Modeling in Rigid Polyurethane (PU) Elastomeric Materials
PublikacjaPolyurethane (PU) has been used in a variety of industries during the past few years due to its exceptional qualities, including strong mechanical strength, good abrasion resistance, toughness, low-temperature flexibility, etc. More specifically, PU is easily “tailored” to satisfy particular requirements. There is a lot of potential for its use in broader applications due to this structure–property link. Ordinary polyurethane items...
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Synthesis, spectroscopy and computational studies of some novelphosphorylated derivatives of quinoline-5,8-diones
PublikacjaThe neutral phosphorus nucleophiles such as R2P(=Y)M allowed the radical addition to 2-methyl-5,8-dioxo-5,8-dihydroquinoline-7-amine and N-(2-methyl-5,8-dioxo-5,8-dihydroquinolin-7-yl)acetamide giving exclusively O-phosphorylated products. All products were quantitatively prepared and characterized by microanalysis, and multinuclear NMR spectroscopy. Seven of them, have been characterized by single crystal X-ray diffraction method....
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Evolutionary Sets of Safe Ship Trajectories Within Traffic Separation Schemes
PublikacjaThe paper presents the continuation of the author's research on Evolutionary Sets of Safe Ship Trajectories (ESoSST) methodology. In an earlier paper (Szlapczynski, 2011) the author described the foundations of this methodology, which used Evolutionary Algorithms (EA) to search for an optimal set of safe trajectories for all the ships involved in an encounter. The methodology was originally designed for open waters or restricted...
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Adsorption onto zeolites: molecular perspective
Publikacja2D minerals are among key elements of advanced systems, but the need for understanding their interactions/reactions with materials and systems in which they are involved necessitates tracking their molecular and atomic monitoring. Zeolitic structures are microporous materials formed in the nature through volcanic activities or synthesis. Because of their outstanding physicochemical properties like cation exchange capacity and excellent...
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Synthesis and Characterization of Poly(zwitterionic) Structures for Energy Conversion and Storage
PublikacjaZwitterions are unique class of molecules that possess two functional groups bearing electric charges, one positive and second negative. This setup results in peculiar properties such as high water retention and anti-fouling capability. Therefore, zwitterionic coatings and gels are commonly applied in e.g. biosensing and bioelectronic devices. Despite those applications, there are other perspectives for zwitterionic materials....
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Neural Graph Collaborative Filtering: Analysis of Possibilities on Diverse Datasets
PublikacjaThis paper continues the work by Wang et al. [17]. Its goal is to verify the robustness of the NGCF (Neural Graph Collaborative Filtering) technique by assessing its ability to generalize across different datasets. To achieve this, we first replicated the experiments conducted by Wang et al. [17] to ensure that their replication package is functional. We received sligthly better results for ndcg@20 and somewhat poorer results for...
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Structural insights, biocatalytic characteristics, and application prospects of lignin-modifying enzymes for sustainable biotechnology
PublikacjaLignin modifying enzymes (LMEs) have gained widespread recognition in depolymerization of lignin polymers by oxidative cleavage. LMEs are a robust class of biocatalysts that include lignin peroxidase (LiP), manganese peroxidase (MnP), versatile peroxidase (VP), laccase (LAC), and dye-decolorizing peroxidase (DyP). Members of the LMEs family act on phenolic, non-phenolic substrates and have been widely researched for valorization...
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Computational Study of Molecular Interactions in ZnCl2(urea)2 Crystals as Precursors for Deep Eutectic Solvents
PublikacjaDeep eutectic solvents (DESs) are now enjoying an increased scientific interest due to their interesting properties and growing range of possible applications. Computational methods are at the forefront of deciphering their structure and dynamics. Type IV DESs, composed of metal chloride and a hydrogen bond donor, are among the less studied systems when it comes to their understanding at a molecular level. An important example...
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Advanced oxidation processes for the removal of mono and polycyclic aromatic hydrocarbons – A review
PublikacjaAromatic hydrocarbons (AHs) are toxic environmental contaminants presented in most of the environmental matrices. Advanced oxidation processes (AOPs) for the removal of AHs in the account of complete mineralization from various environmental matrices have been reviewed in this paper. An in-depth discussion on various AOPs for mono (BTEX) and polyaromatic hydrocarbons (PAHs) and their derivatives is presented. Most of the AOPs were...
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Band Gap Engineering toward Semimetallic Character of Quinone-Rich Polydopamine
PublikacjaSemiconductor|melanin interfaces have received increasingly more attention in the fields of photocatalysis and applied electrochemistry because of their facile synthesis, unique electrical properties, and strong capability toward photosensitization. In this work, we describe the electropolymerization of quinone-rich polydopamine (PDA) on the surface of hydrogenated TiO2 nanotubes with enhanced photoactivity in the visible spectrum....
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Removal of Arsenic from Wastewater Using Hydrochar Prepared from Red Macroalgae: Investigating Its Adsorption Efficiency and Mechanism
PublikacjaArsenic (As) is a prominent carcinogen component produced via both geogenic and anthropogenic processes, posing serious risks to human health. This study aimed to investigate the potential of hydrochar prepared from red macroalgae for removing As from synthetic wastewater. The hydrochar was produced through 5 h hydrothermal carbonization (HTC) treatment at 200 °C, and then, chemically activated with ferric chloride hexahydrate...
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The correlation between nutritional and health potential and antioxidant properties of raw edible oils from cultivated and wild plants
PublikacjaThe nutritional properties and health potential of oils from 15 various cultivated and wild plants were investigated on the basis of the fatty acids profiles, total carotenoids and tocopherols content, antioxidant properties and health potential indexes such as atherogenicity index (AI). The oil contents of the plants varied between 0.9 g/100 g for lychee seeds and 29.7 g/100 g for borage seeds. The tocopherol content in oils ranged...
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Atmospheric degradation mechanism of anthracene initiated by OH•: A DFT prediction
PublikacjaDensity functional theory (DFT) calculations at the M06-2X/def2-TZVP level have been employed to investigate the atmospheric oxidation mechanism of anthracene (ANT) initiated by HO•. Direct hydrogen atom abstraction from the ANT using HO• takes place hardly at ambient conditions while the addition of HO• to the C1, C2, and C4 sites are thermodynamically and kinetically more advantageous. The addition reactions are controlled by...
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Electronic structure and charge distribution in DyBa2Cu3O7: The ab initio approach
PublikacjaW pracy wykonano obliczenia kwantowomechaniczne struktury elektronowej nadprzewodzącego materiału DyBa2Cu3O7 (Dy123) metodą FP-LAPW (full potential - linearized augmented plane wave) w ramach formalizmu DFT (density functional theory) stosując przybliżenie GGA (generalized gradient approximation). Ze względu na silne oddziaływania korelacyjne elektronów 4f w atomie Dy zastosowano dodatkowo poprawkę kulombowską U w ramach modelu...
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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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Thermal and technological aspects of double face grinding of Al2O3 ceramic materials
PublikacjaDouble face grinding with planetary kinematics is a process to manufacture workpieces with plan parallel functional surfaces, such as bearing rings or sealing shims. In order to increase the economic efficiency of this process, it has to be advanced permanently. The temperature in the contact zone of most grinding processes has a huge influence on the process efficiency and the workpiece qualities. In contrast to most grinding...
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Untargeted Lipidomics Analysis of the Cyanobacterium Synechocystis sp. PCC 6803: Lipid Composition Variation in Response to Alternative Cultivation Setups and to Gene Deletion
PublikacjaCyanobacteria play an important role in several ecological environments, and they are widely accepted to be the ancestors of chloroplasts in modern plants and green algae. Cyanobacteria have become attractive models for metabolic engineering, with the goal of exploring them as microbial cell factories. However, the study of cyanobacterial lipids’ composition and variation, and the assessment of the lipids’ functional and structural...
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Performance of extended Lagrangian schemes for molecular dynamics simulations with classical polarizable force fields and density functional theory
PublikacjaIterative energy minimization with the aim of achieving self-consistency is a common feature of Born-Oppenheimer molecular dynamics (BOMD) and classical molecular dynamics with polarizable force fields. In the former, the electronic degrees of freedom are optimized, while the latter often involves an iterative determination of induced point dipoles. The computational effort of the self-consistency procedure can be reduced by re-using...
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Mechanical characteristics of welded joints between different stainless steels grades
Publikacjanvestigation of mechanical characteristics of welded joints is one of the most important tasks that allow determining their functional properties. Due to the very high, still rising, cost of some stainless steels it is justified, on economic grounds, welding austenitic stainless steel with steels that are corrosion-resistant like duplex ones. According to forecasts the price of...
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Self-assembly, stability and conductance of amphotericin B channels: bridging the gap between structure and function
PublikacjaAmphotericin B (AmB), one of the most powerful but also toxic drugs used to treat systemic mycoses, is believed to selectively permeabilize fungal cell membranes to ions in a sterol-dependent manner. Unfortunately, the structure of the biologically active AmB channels has long eluded researchers, obstructing the design of safer alternatives. Here, we investigate the structural and thermodynamic aspects of channel formation, stability,...
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Deep eutectic solvents – based green absorbents for effective volatile organochlorine compounds removal from biogas
PublikacjaVolatile organochlorine compounds (VOXs) presented in biogas can cause many technological and environmental problems. During the combustion of biogas containing VOXs, the corrosion of installation, as well as the formation of toxic by-products (polyhalogenated dioxins and furans) and further emission to the atmosphere, may occur. Therefore, in this study, a new procedure based on physical absorption was developed. In order to meet...
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Interaction of 4-nitrothiophenol with low energy electrons: Implications for plasmon mediated reactions
PublikacjaThe reduction of 4-nitrothiophenol (NTP) to 4-4′-dimercaptoazobenzene (DMAB) on laser illuminated noble metal nanoparticles is one of the most widely studied plasmon mediated reactions. The reaction is most likely triggered by a transfer of low energy electrons from the nanoparticle to the adsorbed molecules. Besides the formation of DMAB, dissociative side reactions of NTP have also been observed. Here, we present a crossed electron-molecular...
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A Novel Ru(II) Polypyridine Black Dye Investigated by Resonance Raman Spectroscopy and TDDFT Calculations
PublikacjaThe optical properties of a new(bipyridine)2Ru(4H-imidazole) complex presenting a remarkablebroad absorption in the visible range are investigated. Thestrong overlap of the absorption with the solar radiationspectrum renders the studied complex promising as a blackabsorber and hence as a starting structure for applications inthe field of dye-sensitized solar cells. The correlations betweenstructural and electronic features for...
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Study on the Coastline Evolution in Sopot (2008–2018) Based on Landsat Satellite Imagery
PublikacjaThe coastline is the boundary between the water surface in a reservoir or watercourse and the land, which is characterised by high instability and functional diversity. For these reasons, research on coastal monitoring has been conducted for several decades. Currently, satellite images performed with synthetic aperture radars (SARs) are used to determine its course and variability together with high-resolution multispectral imagery...
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Manifestation of Intermolecular Interactions in the IR Spectra of 2- and 4-Methylmethcathinones Hydrochlorides: DFT Study and Hirshfeld Surfaces Analysis
PublikacjaThis paper reports a Hirshfeld surfaces analysis of crystalline 2- and 4-methylmethcathinone (2-MMC and 4-MMC) hydrochlorides to analyze NH∙Cl and CH∙∙∙Cl intermolecular interactions and approve the formation of the NН2+–Cl– salt fragment in both 2-MMC∙HCl and 4-MMC∙HCl crystals. Two isomeric dimers were separated from the corresponding crystal packing to model IR spectra of the crystalline 2-MMC∙HCl...
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Technological innovation and cost-benefit analysis of safety-related solutions
PublikacjaW rozdziale przedstawia się aktualne zagadnienia dotyczące innowacji technologicznych oraz analizę kosztów i efektów rozwiązań związanych z bezpieczeństwem na przykładzie systemów elektrycznych, elektronicznych i programowalnych elektronicznych (E/E/PE), pełniących funkcje monitorowania, sterowania i zabezpieczeń w instalacjach podwyższonego ryzyka. Podkreśla się znaczenie kryteriów związanych z bezpieczeństwem, takich jak tolerowalność...
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Functional safety in the context of risk appraisal criteria and cost-benefit analysis
PublikacjaRozdział przedstawia aktualne zagadnienia dotyczące analizy kosztów i efektów rozwiązań związanych z bezpieczeństwem na przykładzie systemów elektrycznych, elektronicznych i programowalnych elektronicznych (E/E/PE) pełniących funkcje sterowania i zabezpieczeń w obiektach podwyższonego ryzyka. Podkreśla się znaczenie kryteriów związanych z bezpieczeństwem, takich jak tolerowalność ryzyka (TOR) w kontekście analizy kosztów i efektów...
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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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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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The supramolecular organization of self-assembling chlorosomal bacteriochlorophyll c, d, or e mimics
PublikacjaBacteriochlorophylls (BChls) c, d, and e are the main light-harvesting pigments of green photosynthetic bacteria that self-assemble into nanostructures within the chlorosomes forming the most efficient antennas of photosynthetic organisms. All previous models of the chlorosomal antennae, which are quite controversially discussed because no single crystals could be grown so far from these organelles, involve a strong hydrogen-bonding...
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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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Bioactivities of Phenolic Compounds from Kiwifruit and Persimmon
PublikacjaFruit used in the common human diet in general, and kiwifruit and persimmon particularly, displays health properties in the prevention of heart disease. This study describes a combination of bioactivity, multivariate data analyses and fluorescence measurements for the differentiating of kiwifruit and persimmon, their quenching and antioxidant properties. The metabolic differences are shown, as well in the results of bioactivities...
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Diaryl Sulfide Derivatives as Potential Iron Corrosion Inhibitors: A Computational Study
PublikacjaThe present work aimed to assess six diaryl sulfide derivatives as potential corrosion inhibitors. These derivatives were compared with dapsone (4,4′-diaminodiphenyl sulfone), a common leprosy antibiotic that has been shown to resist the corrosion of mild steel in acidic media with a corrosion efficiency exceeding 90%. Since all the studied compounds possess a common molecular backbone (diphenyl sulfide), dapsone was taken as the...
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Experimental and theoretical investigation of conformational states and noncovalent interactions in crystalline sulfonamides with a methoxyphenyl moiety
PublikacjaFour sulfonamide derivatives with a methoxyphenyl moiety, namely N-{4-[(2-methoxyphenyl)sulfamoyl] phenyl}acetamide (1a), N-{4-[(3-methoxyphenyl)sulfamoyl]phenyl}acetamide (1b), 4-amino-N-(2- methoxyphenyl)benzenesulfonamide (2a) and 4-amino-N-(3-methoxyphenyl)benzenesulfonamide (2b), have been synthesized and characterized physiochemically by CHNS, MS, FT-IR, 1H NMR, 13C NMR, PXRD and TG methods. Crystal structures were determined...
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Fracture Surface Behavior of 34CrNiMo6 High-Strength Steel Bars with Blind Holes under Bending-Torsion Fatigue
PublikacjaThe 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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Interactions of telomeric proteins with nucleic acids: sequence recognition on intact and oxidatively damaged telomeres
PublikacjaTelomeres are complex nucleoprotein assemblies that play a vital role in the maintenance of functional ends of linear chromosomes. Telomeric DNA, composed of tandem repeats of the 5'-TTAGGG-3' motif, solves the so-called end replication problem: as chromosomes shorten with each cell division, no information is lost, and the telomere can be re-extended. In the cell, many protein factors regulate telomere length, nuclear positioning...
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Electronic States of Tris(bipyridine) Ruthenium(II) Complexes in Neat Solid Films Investigated by Electroabsorption Spectroscopy
PublikacjaWe present the electric field-induced absorption (electroabsorption, EA) spectra of the solid neat films of tris(bipyridine) Ru(II) complexes, which were recently functionalized in our group as photosensitizers in dye-sensitized solar cells, and we compare them with the results obtained for an archetypal [Ru(bpy)3]2+ ion (RBY). We argue that it is difficult to establish a unique set of molecular parameter values by discrete parametrization...
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Synthesis of Trehalose by the Erythritol-Producing Yeast Yarrowia lipolytica Co-Displaying Maltooligosyltrehalose Synthase and Maltooligosyltrehalose Trehalohydrolase
PublikacjaIndustrial trehalose production faces economic challenges with costly enzyme preparations, prompting the exploration of eco-friendly alternatives. Here, we established a coupled functional sugar production line leveraging erythritolproducing cells as an innovative enzyme preparation for trehalose synthesis. The erythritol-producing Yarrowia lipolytica was modified to express a fusion protein consisting of maltooligosyltrehalose synthase...
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Physicochemical and Volatile Compounds Analysis of Fruit Wines Fermented with Saccharomyces cerevisiae: FTIR and Microscopy Study with Focus on Anti-Inflammatory Potential
PublikacjaThe growing trend in fruit wine production reflects consumers’ interest in novel, diverse drinking experiences and the increasing demand for healthier beverage options. Fruit wines made from kiwi, pomegranates, and persimmons fermented using S. bayanus Lalvin strain EC1118 demonstrate the versatility of winemaking techniques. Kiwifruit, persimmon, and pomegranate wines were analyzed using HPLC and GC-TOFMS analyses to determine...
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In Silico Safety Assessment of Bacillus Isolated from Polish Bee Pollen and Bee Bread as Novel Probiotic Candidates
PublikacjaBacillus species isolated from Polish bee pollen (BP) and bee bread (BB) were characterized for in silico probiotic and safety attributes. A probiogenomics approach was used, and in-depth genomic analysis was performed using a wide array of bioinformatics tools to investigate the presence of virulence and antibiotic resistance properties, mobile genetic elements, and secondary metabolites. Functional annotation and Carbohydrate-Active...