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Wyniki wyszukiwania dla: host-guest interactions
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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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Generation and Characterization of a DNA-GCN4 Oligonucleotide-Peptide Conjugate: The Impact DNA/Protein Interactions on the Sensitization of DNA
PublikacjaRadiotherapy, the most common therapy for the treatment of solid tumors, exerts its effects by inducing DNA damage. To fully understand the extent and nature of this damage, DNA models that mimic the in vivo situation should be utilized. In a cellular context, genomic DNA constantly interacts with proteins and these interactions could influence both the primary radical processes (triggered by ionizing radiation) and secondary reactions,...
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Anab initiostudy of (H3B←NH3)−—a dipole-bound anion supported by the dative charge-transfer bond in the neutral host
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Correlated trophic and bioactive activities in the parasite-host relationship – Phelipanche purpurea vs. Achillea arabica case study
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Non-Targeted Metabolite Profiling Reveals Host Metabolomic Reprogramming during the Interaction of Black Pepper with Phytophthora capsici
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Studies on the solid-liquid equilibria and intermolecular interactions Urea binary mixtures with Sulfanilamide and Sulfacetamide
PublikacjaThe binary phase diagrams of Sulfanilamide-Urea (SN-U) and Sulfacetamide-Urea (SC-U) were measured using differential scanning calorimetry technique (DSC). Both examined mixtures were found to form simple binary eutectics. The limited miscibility in the solid state observed by DSC, proving inability of co-crystallization in new multi-molecular form, was also confirmed using PXRD and FTIR-ATR measurements of solid dispersions...
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Development of novel optoelectronic sensory structures utilising colour centres in nanodiamonds and their interactions with analytes
PublikacjaThe goal of this dissertation was to develop and assess surface modifications of fluorescent nanodiamonds (NDs) for optical sensing. Three modification routes were tested, each aimed at a different application. Modification with poly-L-lysine (pLys) was verified for optical sensing of pH via an interrelationship between electrically negative (NV¯) and neutral (NV0) nitrogen-vacancy centres. Immobilisation of Ochratoxin A (OTA),...
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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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Noncentrosymmetric Triangular Magnet CaMnTeO6: Strong Quantum Fluctuations and Role of s0 versus s2 Electronic States in Competing Exchange Interactions
PublikacjaNoncentrosymmetric triangular magnets offer a unique platform for realizing strong quantum fluctuations. However, designing these quantum materials remains an open challenge attributable to a knowledge gap in the tunability of competing exchange interactions at the atomic level. Here, a new noncentrosymmetric triangular S = 3/2 magnet CaMnTeO6 is created based on careful chemical and physical considerations. The model material...
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Determination of Odour Interactions in Gaseous Mixtures Using Electronic Nose Methods with Artificial Neural Networks
PublikacjaThis paper presents application of an electronic nose prototype comprised of eight sensors, five TGS-type sensors, two electrochemical sensors and one PID-type sensor, to identify odour interaction phenomenon in two-, three-, four- and five-component odorous mixtures. Typical chemical compounds, such as toluene, acetone, triethylamine, α-pinene and n-butanol, present near municipal landfills and sewage treatment plants were subjected...
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The impact of interactions between polyphenolic antioxidants on the redox-related chemical and biological properties of their mixtures – the extension of food synergy concept.
PublikacjaThe results of studies indicate that chemopreventive efficiency of isolated phytochemicals is lower than that of polyphenol-rich foods. This discrepancy has been ascribed to the food synergy concept that assumes additive or even synergistic influence of different food ingredients on human health. The results presented in the dissertation made it possible to propose an alternative and innovative explanation of these observations. The...
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Interactions of Chromium Ions with Starch Granules in an Aqueous Environment
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Conformational changes of peptidoglycan fragments during their interactions with vancomycin
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Model equations for interactions of hydrated species in transmembrane transport
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Lipid-protein interactions in membranes: a molecular modelling study
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Influence of local electron interactions on phonon spectrum in iron
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Role of Oligosaccharide Chain Polarity in Protein–Glycosaminoglycan Interactions
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Defining the Genetic Basis of Plant–Endophytic Bacteria Interactions
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Septic safe interactions with smart glasses in health care
PublikacjaIn this paper, septic safe methods of interaction with smart glasses, due to the health care environment applications consideration, are presented. The main focus is on capabilities of an optical, proximity-based gesture sensor and eye-tracker input systems. The design of both interfaces is being adapted to the open smart glasses platform that is being developed under the eGlasses project. Preliminary results obtained from the...
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Interactions between hydration spheres of two different solutes in solution: The least squares fitting with constraints as a tool to determine water properties in ternary systems
PublikacjaBiological systems are complex and the problem of their description lies in mutual interactions between their components. This paper is focused on model experiment-based studies which can reduce these difficulties. The ternary aqueous N-methylacetamide (NMA)–Na2HPO4 system has been studied by means of the FTIR spectroscopy. A novel difference spectra method aimed to extract the spectral contribution of water affected simultaneously...
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Insight into (Electro)magnetic Interactions within Facet-Engineered BaFe12O19/TiO2 Magnetic Photocatalysts
PublikacjaA series of facet-engineered TiO2/BaFe12O19 composites were synthesized through hydrothermal growth of both phases and subsequent deposition of the different, faceted TiO2 nanoparticles onto BaFe12O19 microplates. The well-defined geometry of the composite and uniaxial magnetic anisotropy of the ferrite allowed alternate interfaces between both phases and fixed the orientation between the TiO2 crystal structure and the remanent...
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Thermodynamics and Intermolecular Interactions of Nicotinamide in Neat and Binary Solutions: Experimental Measurements and COSMO-RS Concentration Dependent Reactions Investigations
PublikacjaIn this study, the temperature-dependent solubility of nicotinamide (niacin) was measured in six neat solvents and five aqueous-organic binary mixtures (methanol, 1,4-dioxane, acetonitrile, DMSO and DMF). It was discovered that the selected set of organic solvents offer all sorts of solvent effects, including co-solvent, synergistic, and anti-solvent features, enabling flexible tuning of niacin solubility. In addition, differential...
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Collagen Type II—Chitosan Interactions as Dependent on Hydroxylation and Acetylation Inferred from Molecular Dynamics Simulations
PublikacjaChitosan–collagen blends have been widely applied in tissue engineering, joints diseases treatment, and many other biomedical fields. Understanding the affinity between chitosan and collagen type II is particularly relevant in the context of mechanical properties modulation, which is closely associated with designing biomaterials suitable for cartilage and synovial fluid regeneration. However, many structural features influence...
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The Effects of Host Plant Genotype and Environmental Conditions on Fungal Community Composition and Phosphorus Solubilization in Willow Short Rotation Coppice
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Interactions between bioactive components determine antioxidant, cytotoxic and nutrigenomic activity of cocoa powder extract
PublikacjaNumerous studies have shown, rather disappointingly, that isolated bioactive phytochemicals are not as biologically effective as natural plant products. Such a discrepancy may be explained by the concept of food synergy, which was verified in this research for cocoa extract versus its major components with regard to cancer chemoprevention. The evaluation embraced the relationship between redox properties evaluated in cell-free systems...
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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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Computational analysis of substituent effects on proton affinity and gas-phase basicity of TEMPO derivatives and their hydrogen bonding interactions with water molecules
PublikacjaThe study investigates the molecular structure of 2,2,6,6-tetramethylpiperidine-1-oxyl (TEMPO) and its derivatives in the gas phase using B3LYP and M06-2X functional methods. Intermolecular interactions are analyzed using natural bond orbital (NBO) and atoms in molecules (AIM) techniques. NO2-substituted TEMPO displays high reactivity, less stability, and softer properties. The study reveals that the stability of TEMPO derivatives...
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Human-computer interactions in speech therapy using a blowing interface
PublikacjaIn this paper we present a new human-computer interface for the quantitative measurement of blowing activities. The interface can measure the air flow and air pressure during the blowing activity. The measured values are stored and used to control the state of the graphical objects in the graphical user interface. In speech therapy children will find easier to play attractive therapeutic games than to perform repetitive and tedious,...
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Profile irregularities of turned surfaces as a result of machine tool interactions
PublikacjaThe paper describes the influence of the machining operation on a surface, which disturbs the projection of the tool profile in the form of its relative movements with respect to the object. The elements of the machine tool undergo constant wear during the machining process, it is therefore important to recognize the effects of their influence on the surface's irregularities. Amplitude-frequency analysis of lateral profiles has...
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Computational studies of intermolecular interactions in aqueous solutions of poly(vinylmethylether)
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FT-IR studies of molecular interactions in formamide-methanol mixtures
PublikacjaTechniką ATR zmierzono widma FT-IR roztworów metanolu(MeOH) i formamidu(FA) w całym zakresie ich składu. Przeprowadzono analizę faktorową widm, która wykazała obecność dwóch kompleksów molekularnych matanolu z formamidem. Na podstawie profilów stężeniowych indywiduów absorbujących wyznaczono średni skład kompleksów w zależności od składu mieszaniny. Przeprowadzono również analizę pasma CO formamidu metodą widm różnicowych. Wyniki...
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Influence of hydrophobization of fumed oxides on interactions with polar and nonpolar adsorbates
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Membrane structure and interactions of peptide hormones with model lipid bilayers
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Supramolecular Interactions between β-Cyclodextrin and the Nucleobase Derivatives of Ferrocene
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Molecular dynamics-based model of VEGF-A and its heparin interactions
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Electron interactions with Bis(pentamethylcyclopentadienyl) titanium(IV) dichloride and difluoride
PublikacjaWe present a combined experimental and theoretical study of the interaction of electrons with Bis(pentamethylcyclopentadienyl)titanium(IV) dichloride (Cp∗2TiCl2) and difluoride (Cp∗2TiF2). We report the experimental measurements of partial cross sections for the dissociative electron attachment (DEA) and the electron ionization (EI) mass spectra of isolated molecules. Estimates of the absolute cross sections are done on the basis...
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Raman spectroscopic study of Ni2+-DNA interactions in aqueous systems
PublikacjaMetodą ramanowskich widm różnicowych określono sposób oddziaływania jonu Ni2+ z DNA(CT) w układach wodnych. Kation Ni(II) koordynuje w pozycjach N7 guaniny (G) i adeniny (A) w powtarzających się sekwencjach GG, AA i GA cząsteczki DNA. Jednocześnie Ni2+ oddziałuje zewnątrz sferowo poprzez cząsteczki wody z grupami fosforanowymi DNA.
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In silico approaches for better understanding cysteine cathepsin-glycosaminoglycan interactions
PublikacjaCysteine cathepsins constitute the largest cathepsin family, with 11 proteases in human that are present primarily within acidic endosomal and lysosomal compartments. They are involved in the turnover of intracellular and extracellular proteins. They are synthesized as inactive procathepsins that are converted to mature active forms. Cathepsins play important roles in physiological and pathological processes and, therefore, receive...
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Charge Distribution and Hyperfine Interactions in GdBa2Cu3O7 from First Principles
PublikacjaW rozdziale przedstawiono wyniki obliczeń "z zasad pierwszych" (''ab initio'') struktury elektronowej, rozkładu ładunku i struktury nadsubtelnej, w szczególności gradientu pola elektrycznego (EFG) i składnika kontaktowego pola nadsubtelnego (HFF), nadprzewodnika wysokotemperaturowego o wzorze GdBa2Cu3O7 (Gd123). Do obliczeń wykorzystano metodę FP-LAPW (full-potential linearized augmented plane wave). Efekty związane z oddziaływaniami...
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Comparison of hydrogen bonds and diverse weak interactions of the nitro group in 2-methyl-4-nitroanilinium nitrate, bisulfate and two hexafluoridosilicates: elementary graph-set approach
PublikacjaCrystal structures of (H2m4na)NO3 (1), (H2m4na)HSO4 (2), (H2m4na)2SiF6 (3) and (H2m4na)2SiF6*2H2O (4), where 2m4na = 2-methyl-4-nitroaniline, are presented. Two layers of interactions occur in the structures, N—H...O/F hydrogen bonds and interactions with the nitro group. Although diverse, hydrogen-bonding patterns are compared with each other by means of interrelations among elementary graph-set descriptors and descriptors of hydrogen-bonding...
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An initial assessment of correlations between host- and virus-related factors affecting analogues antiviral therapy in HBV chronically infected patients
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How Does the Sweet Violet (Viola odorata L.) Fight Pathogens and Pests – Cyclotides as a Comprehensive Plant Host Defense System
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Interactions between polyphenolic antioxidants quercetin and naringenin dictate the distinctive redox-related chemical and biological behaviour of their mixtures
PublikacjaFood synergy concept is suggested to explain observations that isolated antioxidants are less bioactive than real foods containing them. However, mechanisms behind this discrepancy were hardly studied. Here, we demonstrate the profound impact of interactions between two common food flavonoids (individual: aglycones quercetin—Q and naringenin—N− or their glycosides rutin—R and naringin—N+ vs. mixed: QN− and RN+) on their electrochemical...
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Electrostatic interactions in finite systems treated with periodic boundary conditions: Application to linear-scaling density functional theory
PublikacjaWe present a comparison of methods for treating the electrostatic interactions of finite, isolated systems within periodic boundary conditions (PBCs), within density functional theory (DFT), with particular emphasis on linear-scaling (LS) DFT. Often, PBCs are not physically realistic but are an unavoidable consequence of the choice of basis set and the efficacy of using Fourier transforms to compute the Hartree potential. In such...
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Cooperativity of Halogen- and Chalcogen-Bonding Interactions in the Self-Assembly of 4‑Iodoethynyl- and 4,7-Bis(iodoethynyl)benzo-2,1,3-chalcogenadiazoles: Crystal Structures, Hirshfeld Surface Analyses, and Crystal Lattice Energy Calculations
PublikacjaSeveral new 4-iodoethynyl- and 4,7-bis- (iodoethynyl)benzo-2,1,3-chalcogenadiazoles were prepared, and a comprehensive analysis of the most prominent secondary bonding interactions responsible for the crystal self-assembly was performed using X-ray diffraction. The presence of both the iodoethynyl and chalcogenadiazole moieties allows an evaluation of the preference of these molecules to aggregate through either chalcogen- or halogen-bonding...
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Construction and Use of a Broad-Host-Range Plasmid Expressing the lamB Gene for Utilization of Bacteriophage λ Vectors in the Marine Bacterium Vibrio harveyi
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Ketoprofen-Based Ionic Liquids: Synthesis and Interactions with Bovine Serum Albumin
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The role of intermolecular interactions in stabilizing the structure of the nematic twist-bend phase
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Plant–soil interactions in soil organic carbon sequestration as a restoration tool
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Possible Formation of H3O+ Cations Due to Aluminum Fluoride Interactions with Water
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