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Search results for: HALOGEN INTERACTION
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Morphology, surface properties and photocatalytic activity of the bismuth oxyhalides semiconductors prepared by ionic liquid assisted solvothermal method
PublicationThis is the first report of the effect of the ILs cation type (imidazolium, pyridinium and pyrrolidinium) on the morphology, surface properties and photoactivity of BiOX semiconductors type obtained by solvothermal method in glycerol. The various ionic liquids (IL) cation type as a halogen source and templating agent for the synthesis of the bismuth oxyhalides nanoparticles has been systematically investigated. The role of ILs...
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Longitudinal drug synergy assessment using convolutional neural network image-decoding of glioblastoma single-spheroid cultures
PublicationAbstract Background In recent years, drug combinations have become increasingly popular to improve therapeutic outcomes in various diseases, including difficult to cure cancers such as the brain cancer glioblastoma. Assessing the interaction between drugs over time is critical for predicting drug combination effectiveness and minimizing the risk of therapy resistance. However, as viability readouts of drug combination experiments...
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MAX phase ternary carbide derived 2-D ceramic nanostructures [CDCN] as chemically interactive functional fillers for damage tolerant epoxy polymer nanocomposites
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Down-regulation of DNA topoisomerase IIalpha leads to prolonged cell cycle transit in G2 and early M phases and increased survival to microtubule-interacting agents
PublicationInhibitory polimeryzacji mikrotubul wykazują preferencyjną toksyczność wobec komórek mitotycznych. W ramach tego projektu badaliśmy czy oporność komórek ludzkich białaczek na inhibitor mikrotubul, winkrystynę, prowadzi do zmian w regulacji progresji cyklu komórkowego. Nasze wyniki wskazują, że oporności na winkrystynę towarzyszą zmiany w długości fazy G2 i M w nieobecności i obecności inhibitora wrzeciona mitotycznego, nokodazolu....
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Artificial intelligence in architectural education - green campus development research
PublicationThe rapid advancement of artificial intelligence (AI) technologies has introduced new possibilities and challenges in design education. This article explores the need for changes and adaptations in the teaching process of design as AI-related technologies, based on image generation, transform the creative process and offer novel opportunities. In a research-by-design studio in an architectural faculty in Poland, students who utilised...
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Understanding ion–ion and ion–solvent interactions in aqueous solutions of morpholinium ionic liquids with N-acetyl-L-alaninate anion through partial molar properties and molecular dynamics simulations
PublicationAmino acid ionic liquids (AAILs) provide a low toxicity, biodegradable alternative to conventional ionic liquids, while also maintaining solubility in water. Densities and sound velocities of aqueous solutions of four amino acid ionic liquids (AAILs), based on the N-alkyl-N-methylmorpholinium ([Mor1,R], R = 2, 3, 6, 8) cation and N-acetyl-L-alaninate ([N-Ac-L-Ala]) anion were measured at T = (293.15–313.15) K and at atmospheric...
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Supramolecular structures formed by 2-aminopyridine derivatives. Part I. Hydrogenbonding networks via N-H...N interactions and the conformational polymorphism of N,N´-bis(2-piridyl)aryldiamines
PublicationOtrzymano serię N,N´-bis(2-pirydylo)arylodiamin w postaci monokryształów. Zgodnie z oczekiwaniami, powstawały dwie odmiany polimorficzne. Forma EE z układem wiązań R22(8) figuruje jako jednowymiarowe taśmy. Stwierdzono, że ugrupowanie 2-aminopirydylowe stanowi synton supramolekularny za pomocą którego można projektować struktury w ciele stałym. Właściwości tego syntonu były badane z wykorzystaniem metod dyfrakcyjnych oraz spektroskopii...
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Lower Rim Substituted p-tert-Butyl-Calix[4]arene. Part 16. Synthesis of 25, 26, 27, 28-tetrakis(piperidinethiocarbonylmethylene)-p-tert-butylcalix[4]arene and its interaction with metal ions
PublicationThe synthesis, characterisation and X-ray crystal structures of p-tert-butyl-calix[4]arenethioamide L and its complex with lead L-Pb2+ is reported. The cation-binding properties in solution have been assessed by liquid-liquid extraction of the metal picrates from water into dichloromethane and by stability constants determination in acetonitrile using UV-absorption spectrophotometry or potentiometry. The compound was used as active...
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Dynamics of Antimicrobial Peptide Encapsulation in Carbon Nanotubes: The Role of Hydroxylation
PublicationIntroduction: Carbon nanotubes (CNTs) have been widely employed as biomolecule carriers, but there is a need for further functionalization to broaden their therapeutic application in aqueous environments. A few reports have unraveled biomolecule–CNT interactions as a measure of response of the nanocarrier to drug-encapsulation dynamics. Methods: Herein, the dynamics of encapsulation of the antimicrobial peptide HA-FD-13 (accession...
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Structure of the interlayer between Au thin film and Si-substrate: Molecular Dynamics simulations
PublicationInteraction between 2, 3, 5 and 7 atomic layers of gold and a (111) silicon surface was investigated with the molecular dynamics simulation method. The simulation of the diffusion interaction between gold and silicon in the temperature range 425-925 K has been carried out. The peculiarities of the concentration changes of the interacting components and the atomic density at the boundary...
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Anomalous Behavior of Hyaluronan Crosslinking Due to the Presence of Excess Phospholipids in the Articular Cartilage System of Osteoarthritis
PublicationLubrication of articular cartilage is a complex multiscale phenomenon in synovial joint organ systems. In these systems, synovial fluid properties result from synergistic interactions between a variety of molecular constituent. Two molecular classes in particular are of importance in understanding lubrication mechanisms: hyaluronic acid and phospholipids. The purpose of this study is to evaluate interactions between hyaluronic acid...
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The good, the bad, and the ugly: space use and intraguild interactions among three opportunistic predators—cat (Felis catus), dog (Canis lupus familiaris), and red fox (Vulpes vulpes)—under human pressure
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Crystallographic study of self-organization in the solid state including quasi-aromatic pseudo-ring stacking interactions in 1-benzoyl-3-(3,4-dimethoxyphenyl)thiourea and 1-benzoyl-3-(2-hydroxypropyl)thiourea
Publication1-Benzoylthioureas contain both carbonyl and thiocarbonyl functional groups and are of interest for their biological activity, metal coordination ability and involvement in hydrogen-bond formation. Two novel 1-benzoylthiourea derivatives, namely 1-benzoyl-3-(3,4-dimethoxyphenyl)thiourea, C₁₆H₁₆N₂O₃S, (I), and 1-benzoyl-3-(2-hydroxypropyl)thiourea, C₁₁H₁₄N₂O₂S, (II), have been synthesized and characterized. Compound (I) crystallizes...
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Continuum contact model for friction between graphene sheets that accounts for surface anisotropy and curvature
PublicationUnderstanding the interaction mechanics between graphene layers and co-axial carbon nanotubes (CNTs) is essential for modeling graphene and CNT-based nanoelectromechanical systems. This work proposes a new continuum contact model to study interlayer interactions between curved graphene sheets. The continuum model is calibrated and validated using molecular dynamics (MD) simulations. These are carried out employing the reactive...
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Amides as models to study the hydration of proteins and peptides — spectroscopic and theoretical approach on hydration in various temperatures
PublicationInteractions with water are one of the key factors which determine protein stability and activity in aqueous solutions. However, the protein hydration is still insufficiently understood. N-methylacetamide (NMA) is regarded as a minimal part of the peptide backbone and the relative simplicity of its structure makes it a good model for studies on protein–water interactions. In this paper, the influence of NMA and N,N-dimethylacetamide...
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The supramolecular organization of self-assembling chlorosomal bacteriochlorophyll c, d, or e mimics
PublicationBacteriochlorophylls (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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4-[(tert-Butyldimethylsilyl)oxy]-6-methoxy-7-methyl-5-(oxiran-2-ylmethyl)-2-benzofuran-3(1H)-one
PublicationThe title compound, C19H28O5Si, was obtained in the reaction of 1,3-dihydro-4-[(tert-butyldimethylsilyl)oxy]-6-methoxy-7-methyl-3-oxo-5-(prop-2-enyl)isobenzofuran with meta-chloroperbenzoic acid. This reaction is one of the stages of the total synthesis of mycophenolic acid, which we attempted to modify. The title compound forms crystals with only weak intermolecular interactions. The strongest stacking interaction is found between...
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“Dilute & Shoot” approach for rapid determination of trace amounts of nicotine in zero-level e-liquids by reversed phase liquid chromatography and hydrophilic interactions liquid chromatography coupled with tandem mass spectrometry-electrospray ionization
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“Dilute & Shoot” approach for rapid determination of trace amounts of nicotine in zero-level e-liquids by reversed phase liquid chromatography and hydrophilic interactions liquid chromatography coupled with tandem mass spectrometry-electrospray ionization
PublicationTwo analytical procedures are proposed where HILIC and RPLC techniques are coupled with tandem mass spectrometry detection for rapid determination of trace amounts of nicotine in zero-level liquids for electronic cigarettes. Samples are prepared on the basis of the approach “dilute & shoot” which makes this important step quick and not complicated. The chromatographic separation was carried out on a Zorbax XDB column (RPLC method)...
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Exploring the cocrystallization potential of urea and benzamide
PublicationThe cocrystallization landscape of benzamide and urea interacting with aliphatic and aromatic carboxylic acids was studied both experimentally and theoretically. Ten new cocrystals of benzamide were synthesized using an oriented samples approach via a fast dropped evaporation technique. Information about types of known bi-component cocrystals augmented with knowledge of simple binary eutectic mixtures was used for the analysis...
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Effect of ectoine on hydration spheres of peptides–spectroscopic studies
PublicationIn this paper, we use FTIR spectroscopy to characterize the hydration water of ectoine, its interactions with two peptides–diglycine and NAGMA, and the properties of water molecules in the hydration spheres of both peptides changed by the presence of the osmolyte. We found that the interaction of ectoine with the peptide hydration shells had no effect on its own hydration sphere. However, the enhanced hydration layer of the osmolyte...
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Wnikanie wodoru z paliwa i oleju do stali stopowych 26h2mf i 34hnm oraz jego oddziaływanie z defektami struktury = The hydrogen entry from fuel and oil to the 26h2mf and 34hnm alloy steels, and its interaction with structure defects
PublicationWykonano badania skłonności do korozji naprężeniowej przy rozciąganiu próbek ze stałą małą prędkością 10-6s-1, przy obciążeniu cyklicznie zmiennym w środowisku gorącego paliwa kotłowego i gliceryny oraz badania absorpcji wodoru dla stali stopowych 26H2MF i 34HNM w paliwie kotłowym, przepracowanym oleju mineralnym oraz glicerynie jako środowisku referencyjnym. Wykazano największą wrażliwość stali przy obciążeniach zmiennych oraz...
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Anion–cation interactions in a series of salts with substituted Hphen, Hbpy and H2bpy cations and [W(CN)8]4− anion: polymer with “super-short” N–H⋯N hydrogen bridges containing exclusively anions and H+
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Proces integracji języków europejskich wyrażonej w zasobach homonimiki języka polskiego, rosyjskiego i fińskiego [The process of integration of European languages as expressed by the rich homonymy of Polish, Russian and Finnish]
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The structurally similar TRFH domain of TRF1 and TRF2 dimers shows distinct behaviour towards TIN2
PublicationThe telomere repeat binding-factor 1 and 2 (TRF1 and TRF2) proteins of the shelterin complex bind to duplex telomeric DNA as homodimers, and the homodimerization is mediated by their TRFH (TRF-homology) domains. We performed molecular dynamic (MD) simulations of the dimer forms of TRF1TRFH and TRF2TRFH in the presence/absence of the TIN2TBM (TIN2, TRF-interacting nuclear protein 2, TBM, TRF-binding motif) peptide. The MD results...
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Effect of Aromatic System Expansion on Crystal Structures of 1,2,5-Thia- and 1,2,5-Selenadiazoles and Their Quaternary Salts: Synthesis, Structure, and Spectroscopic Properties
PublicationRational manipulation of secondary bonding interactions is a crucial factor in the construction of new chalcogenadiazole-based materials. This article reports detailed experimental studies on phenanthro[9,10-c][1,2,5]chalcogenadiazolium and 2,1,3-benzochalcogenadiazolium salts and their precursors. The compounds were synthesized, characterized employing NMR and UV-Vis spectroscopy. TD-DFT calculations were also performed. The influence...
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Discussion of “Development of an Accurate Time integration Technique for the Assessment of Q-Based versus h-Based Formulations of the Diffusion Wave Equation for Flow Routing” by K. Hasanvand, M.R. Hashemi and M.J. Abedini
PublicationThe discusser read the original with great interest. It seems, however, that some aspects of the original paper need additional comments. The authors of the original paper discuss the accuracy of a numerical solution of the diffusion wave equation formulated with respect to different state variables. The analysis focuses on nonlinear equations in the form of a single transport equation with the discharge Q (volumetric flow rate)...
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Media architecture for post-modern society - new forms of participation
PublicationThe article shows the relationship between the characteristics of the post-modern society, and the development of media architecture with the function of interactivity. In this context, the duality of the features of post-modern society was emphasized: taking into account its location between creativity and consumerism, as well as on the border between the real and virtual word. The development of media architecture has been linked...
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Crystal structures of (E)-3-(4-hydroxybenzylidene)chroman-4-one and (E)-3-(3-hydroxybenzylidene)-2-phenylchroman-4-one
PublicationThe synthesis and crystal structures of (E)-3-(4-hydroxybenzylidene)chroman-4-one, C16H12O3,I, and (E)-3-(3-hydroxybenzylidene)-2-phenylchroman-4-one,C22H16O3,II, are reported. These compounds are of interest with respect to biological activity. Both structures display intermolecular C—H---O and O—H---O hydrogen bonding, forming layers in the crystal lattice. The crystal structure of compound I is consolidated...
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Bonding in Phosphanylphosphinidene Complexes of Transition Metals and their Correlation with Structures, 31 P NMR Spectra, and Reactivities
PublicationTheoretical studies of the bonding interactions and most important properties are carried out for isolable phosphanylphosphinidene complexes of transition metals. Three main types of phosphanylphosphinidene complexes are distinguished, based on the way in which the phosphanylphosphinidene ligand bonds to the metal center: (i) side-on complexes of platinum, where the R2Pβ–Pα ligand mimics structural features of free singlet phosphanylphosphinidenes...
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HYBRID REDUCED MODEL OF ROTOR
PublicationIn the paper, the authors describe the method of model reduction of a rotor system. The proposed approach enables to obtain a low order model including e.g. nonproportional damping or the gyroscopic effect. This method is illustrated using the example of a rotor system. First, a model of the system was built without gyroscopic and damping effects by using the rigid finite element method. Next, this model was reduced. Finally, two...
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On the Equations of the Surface Elasticity Model Based on the Theory of Polymeric Brushes
PublicationMotivating by theory of polymers, in particular, by the models of polymeric brushes we present here the homogenized (continual) two-dimensional (2D) model of surface elasticity. A polymeric brush consists of an system of almost aligned rigid polymeric chains. The interaction between chain links are described through Stockmayer potential, which take into account also dipole-dipole interactions. The presented 2D model can be treated...
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Unraveling the Interplay between DNA and Proteins: A Computational Exploration of Sequence and Structure-Specific Recognition Mechanisms
PublicationMy PhD dissertation focused on DNA-protein interactions and the recognition of specific DNA sequences and structures. I discovered that acidic amino acid residues (Asp/Glu) play a crucial role by exhibiting a preference for cytosine. Their contribution to binding affinity depends on nearby cytosines, balancing electrostatic repulsion with specific interactions. Acidic residues act as negative selectors, discouraging non-cytosine...
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The decay of quantum correlations between quantum dot spin qubits and the characteristics of its magnetic-field dependence
PublicationWe address the question of the role of quantum correlations beyond entanglement in the context of quantum magnetometry. We study the evolution of the rescaled variant of the geometric quantum discord of two electron-spin qubits interacting with an environment of nuclear spins via the hyperfine interaction. We have found that quantum correlations display a strong magnetic-field sensitivity which can be utilized for decoherence-driven...
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10-Methyl- and 9,10-dimethyl acridinium methyl sulfate
PublicationThe title compounds, C(14)H(12)N(+).CH(3)O(4)S(-), (I), and C(15)H(14)N(+).CH(3)O(4)S(-), (II), respectively, crystallize with the planar 10-methylacridinium or 9,10-dimethylacridinium cations arranged in layers, parallel to the twofold axis in (I) and perpendicular to the 2(1) axis in (II). Adjacent cations in both compounds are packed in a 'head-to-tail' manner. The methyl sulfate anion only exhibits planar symmetry in (II)....
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Precipitation and Transformation of Vaterite Calcium Carbonate in the Presence of Some Organic Solvents
PublicationIn this paper, the production of CaCO3 particles via the carbonation route in the reaction of CaCl2 and CO2, using NH3 as a promoter of CO2 absorption, was studied. The solvents used as the reaction media for CaCO3 precipitation were aqueous solutions of methanol, isopropanol and dimethyl sulfoxide (DMSO), in a concentration range of 0–20% (v/v). It was found that the presence of an organic additive influenced the precipitation...
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Helicity Discrimination in Diaryl Dichalcogenides Generateded by Inclusion Complexation with Chiral Hosts
PublicationNiektóre z molekuł pozbawione centrum stereogenicznego mogą przyjmować chiralną konformację na skutek wewnętrznej rotacji wzdłuż odpowiedniego wiązania. Do grupy tej należą badane przez nas diarylodichalogenki; diarylodisiarczki, diarylodiselenki i diaryloditellurki. Niska bariera rotacji wokół wiązania chalogen-chalogen skutkuje szybką racemizacją molekuł tych związków w roztworze i uniemożliwia badanie czynności optycznej. Wykazaliśmy,...
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Order-Disorder Transition in 2D Conserved Spin System with Cooperative Dynamics
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Kinetics of spinodal decomposition in the Ising model with dynamic lattice liquid (DLL) dynamics
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Mangiferin Affects Melanin Synthesis by an Influence on Tyrosinase: Inhibition, Mechanism of Action and Molecular Docking Studies
PublicationMangiferin is a strong antioxidant that presents a wide range of biological activities. The aim of this study was to evaluate, for the first time, the influence of mangiferin on tyrosinase, an enzyme responsible for melanin synthesis and the unwanted browning process of food. The research included both the kinetics and molecular interactions between tyrosinase and mangiferin. The research proved that mangiferin inhibits tyrosinase...
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Novel 1,2,3-Triazole Derivatives as Mimics of Steroidal System—Synthesis, Crystal Structures Determination, Hirshfeld Surfaces Analysis and Molecular Docking
PublicationHerein, we present the synthesis and crystal structures determination of five 4-(1-phenyl-1H-1,2,3-triazol-4-yl)phenol derivatives containing halogen atoms, 6a–e, which may be used as an excellent mimic of steroids in the drug development process. Good quality crystals obtained for all of the synthesized compounds allowed the analysis of their molecular structures. Subsequently, the determined crystal structures were used to calculate...
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Charge-assisted N(+)–H···(−)S hydrogen bonds in the crystal structure of selected diammonium thiophenolates.
PublicationNew salts of thiophenol with three flexible aliphatic diamines H2N(CH2)nNH2 (n = 2, 4 and 6) have been synthesized and characterized by elemental analyses, IR spectroscopy and X-ray crystallography in order to analyze their supramolecular architecture. Structural analyses indicate that in the crystals, proton transfer has occurred, with the –SH group giving (+)N–H···S(−) hydrogen bonding interaction. The structure of compound 1...
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Preparation and characterization of asphaltene based adsorbents for gas-solid adsorption systems
PublicationThe dissertation presents results of the experimental research on asphaltene-based adsorbents (support coated with asphaltene layer) for gas-solid adsorption systems, with special reference to volatile organic compounds (VOCs) removal from gas streams. Analysis of gas adsorption properties revealed that asphaltenes isolated from oxidized bitumen have strong affinity toward VOCs. Interactions with target gas molecules, and selectivity...
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Effect of Amino Acids and Sodium Chloride on d-Sorbitol in Aqueous Solutions at Different Temperatures: Volumetric and Acoustic Approach
PublicationApparent molar volumes and apparent molar compressibilities for d-sorbitol in (0.05, 0.1, 0.2 and 0.3) mol·kg−1 aqueous solutions of l-alanine, l-cysteine and l-histidine and NaCl have been determined from measurements of solution density at T = (288.15, 298.15, 308.15 and 318.15) K and sound velocity at T = 298.15 K, as a function of the concentration of the sugar alcohol. The data were used to obtain the limiting apparent molar...
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Potential energy surfaces of the low-lying electronic states of the Li+LiCs system
PublicationAb initio quantum chemistry calculations are performed for the mixed alkali triatomic system. Global minima of the ground and first excited doublet states of the trimer are found and Born-Oppenheimer potential energy surfaces of the Li atom interacting with the LiCs molecule were calculated for these states. The lithium atom is placed at various distances and bond angles from the lithium-caesium dimer. Three-body nonadditive forces...
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Structural and spectroscopic analysis of a new family of monomeric diphosphinoboranes
PublicationWe present a series of amino- and aryl(diphosphino)boranes R2PB(R’’)PR’2, where R2P, R’2P = tBu2P, tBuPhP, Ph2P, Cy2P, and R’’ = iPr2N, Ph, which were obtained via the metathesis reaction of iPr2NBBr2 or PhBBr2 with selected lithium phosphides. The structures of isolated diphosphinoboranes were characterized in the solid state and in solution by means of X-ray diffraction and NMR spectroscopy, respectively. The utility of these...
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Deep learning for recommending subscription-limited documents
PublicationDocuments recommendation for a commercial, subscription-based online platform is important due to the difficulty in navigation through a large volume and diversity of content available to clients. However, this is also a challenging task due to the number of new documents added every day and decreasing relevance of older contents. To solve this problem, we propose deep neural network architecture that combines autoencoder with...
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Thriving in multicultural workplace
PublicationThriving at work is defined as the psychological state that links both a sense of vitality and learning. The vitality component of thriving may be seen as positive energy, while learning enhances a sense of competence and efficacy. Thriving sheds new light on individual psychological functioning and the experience of growth in the work context. Thriving at work promotes growth through playing an active role in interaction with...
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Effect of osmolytes of different type on DNA behavior in aqueous solution. Experimental and theoretical studies
PublicationOsmolytes, the small organic molecules accumulated in cells under environmental stress, can modulate the stability of biopolymers such as proteins and DNA. In spite of many years of research, there is no established molecular mechanism of the influence of osmolytes on DNA structure. Here, we used two model osmolytes that denature (urea) or stabilize (trimethylglycine, TMG) proteins to study their effect on DNA in aqueous solutions...
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Two-step mechanism of J-domain action in driving Hsp70 function
PublicationJ-domain proteins (JDPs), obligatory Hsp70 cochaperones, play critical roles in protein homeostasis. They promote key allosteric transitions that stabilize Hsp70 interaction with substrate polypeptides upon hydrolysis of its bound ATP. Although a recent crystal structure revealed the physical mode of interaction between a J-domain and an Hsp70, the structural and dynamic consequences of J-domain action once bound and how Hsp70s...