Filters
total: 2202
filtered: 1871
-
Catalog
Chosen catalog filters
displaying 1000 best results Help
Search results for: BIOMOLECULAR INTERACTIONS
-
Box-Behnken design optimization of pipette tip solid phase extraction for methyl orange and acid red determination by spectrophotometry in seawater samples using graphite based magnetic NiFe2O4 decorated exfoliated as sorbent
Publication -
Comparison of two novel in-syringe dispersive liquid–liquid microextraction techniques for the determination of iodide in water samples using spectrophotometry
Publication -
Application of Micro-cloud point extraction for spectrophotometric determination of Malachite green, Crystal violet and Rhodamine B in aqueous samples
Publication -
Synthesis of UiO-66-OH zirconium metal-organic framework and its application for selective extraction and trace determination of thorium in water samples by spectrophotometry
Publication -
Application of Taguchi L16 design method for comparative study of ability of 3A zeolite in removal of Rhodamine B and Malachite green from environmental water samples
Publication -
Application of a smartphone based spectrophotometer for rapid in-field determination of nitrite and chlorine in environmental water samples
Publication -
Different molecular organization of two carotenoids, lutein and zeaxanthin, in human colon epithelial cells and colon adenocarcinoma cells
Publication -
Studies on the influence of β-cyclodextrin derivatives on the physical stability of famotidine
PublicationThe usage of Fourier transform infrared spectroscopy, near infrared spectroscopy, differential scanning calorimetry and microscopy is presented in this work focused on the exploration of the effect of CD on the physical stability of famotidine (FAM). The most significant information was achieved by analysis of the second derivatives ofnear infrared (NIR) spectra recorded. Changes in the shape of spectra derivatives allow...
-
Spectroscopic evaluation on pseudopolymorphs of sodium naproxen
PublicationThis paper demonstrates the assessment of vibrational spectroscopy methods such as middle infrared, near infrared and Raman spectroscopy (FTIR, FT-NIR, Raman) for the identification of pseudopolymorphic forms of a model active pharmaceutical ingredient (API) - sodium naproxen (NpxNa). NpxNa, in the form of three different pseudopolymorphs, was investigated by methods dedicated for solid state characterization: DSC (differential...
-
Spectroscopic investigations into degradation of polymer membranes for fuel cells applications
Publication -
Spectroscopic evaluation on pseudopolymorphs of sodium naproxen
Publication -
Solvation of cobalt(II) and trifluoromethanesulfonate ions in N,N-dimethylformamide-methanol mixed solvent studied by means of FT-IR spectroscopy
PublicationWidma FT-IR roztworów Co(CF3SO3)2-N,N-dimetyloformamid-metanol były analizowane w zakresie pasm CO i OH za pomocą metody widm różnicowych. Wyznaczono liczbę cząsteczek DMF i MeOH w pierwszej sferze solwatacji jonu Co(II) w zależności od składu rozpuszczalnika. Stwierdzono także obecność drugiej sfery solwatacji jonu Co(II) i scharakteryzowano ją ilościowo. Zbadano również solwatację jonu tifluorometanosulfonowego oraz asocjację...
-
FTIR, Raman spectroscopy and HT-XRD in compatibility study between naproxen and excipients
PublicationDetection of incompatibility between an active pharmaceutical ingredient (API) and excipients, including the selection of the most biopharmaceutical advantageous excipients is extremely important in the pre-formulation process of developing a solid dosage form technology. Therefore, having fast and reliable methods for identifying incompatibility is fundamental in pharmaceutical technology. For this purpose, combined Fourier transform...
-
Smartphone-based digital image colorimetry for the determination of total capsaicinoid content in chili pepper extracts
PublicationA simple smartphone-based digital image colorimetry was proposed for the determination of total capsaicinoid content and the assessment of chili pepper pungency. The biobased solvent D-limonene was used for the first time to isolate analytes. Capsaicinoids were efficiently separated from chili pepper by solid-liquid extraction with D-limonene followed by partitioning of the analytes into the ammonium hydroxide solution to eliminate...
-
Designing efficient A-D-A1-D-A type fullerene free acceptor molecules with enhanced power conversion efficiency for solar cell applications
PublicationThe achievement of highly efficient power conversion efficiency (PCE) is a big concern for non-fullerene organic solar cells (NF-OSCs) because PCE can depend on numerous variables. Here, new five novel acceptor molecules without fullerenes were developed and investigated using DFT (density functional theory) and TD-DFT (time dependent-density functional theory). Compared to the recently synthesized molecule (PZ-dIDTC6), the developed...
-
Fluorescence of p-hydroxyazobenzocrowns – Tautomeric equilibrium effect
PublicationThe spectroscopic properties of a series of para-hydroxyazobenzocrowns, including three novel compounds, were investigated using UV–Vis absorption and emission spectroscopy. This study presents, for the first time, determined quantum yield (QY) values for macrocycles of this category, ranging between 0.122 and 0.195. The highest values were obtained for crowns bearing two phenyl substituents in benzene rings. The impact of aromatic...
-
Vibrational spectroscopic studies of N,N'-dimethylpropyleneurea-water system: Affected solvent spectra and factor analysis
PublicationZmierzono widma FT-IR układu N,N'-dimetylopropylenomocznik (DMPU) - woda w całym zakresie składów w zakresie 4000-500 cm-1 przy użyciu techniki całkowitego wewnętrznego odbicia (ATR). Hydratacja DMPU została dodatkowo zbadana przy pomocy transmisyjnej spektroskopii FT-IR izotopowo rozcieńczonej HDO w H2O. Widma zanalizowano przy użyciu ilościowej wersji metody widm różnicowych, prowadzącej do wyizolowania widma rozpuszczalnika...
-
Simple colorimetric copper(II) sensor – spectral characterization and possible applications
PublicationNew o-hydroxyazocompound L bearing pyrrole residue was obtained in the simple synthetic protocol. The structure of L was confirmed and analyzed by X-ray diffraction. It was found that new chemosensor can be successfully used as copper(II) selective spectrophotometric regent in solution and can be also applied for the preparation of sensing materials generating selective color signal upon interaction with copper(II). Selective colorimetric...
-
Vapor correction of FTIR spectra – A simple automatic least squares approach
PublicationFTIR spectroscopy is one of the best techniques to study intermolecular interactions. However, such an application requires high quality spectra with as little noise as possible, which are often difficult to obtain. One of the main sources of unwanted interference is water vapor. Here a robust method is proposed for automatic, fast and reliable vapor correction of FTIR spectra. The presented least squares approach of vapor subtraction...
-
The influence of intermolecular correlations on the infrared spectrum of liquid dimethyl sulfoxide
PublicationDimethyl sulfoxide (DMSO) is routinely applied as an excellent, water-miscible solvent and chemical reagent. Some of the most important data concerning its liquid structure were obtained using infrared (IR) spectroscopy. However, the actual extent of intermolecular correlations that connect the isolated monomer spectrum to the IR response of the bulk liquid is poorly studied thus far. Using ab initio molecular dynamics (AIMD) simulations,...
-
Mid-infrared spectroscopy for characterization of Baltic amber (succinite)
PublicationNatural Baltic amber (succinite) is the most appreciated fossil resin of the rich cultural traditions dating back to prehistoric times. Its unequivocal identification is extremely important in many branches of science and trades including archeology, paleontology, chemistry and finally mineralogical and gemological societies. Current methods of modification of natural succinite are more and more sophisticated making the identification...
-
Authentication of whisky due to its botanical origin and way of production by instrumental analysis and multivariate classification methods
PublicationHeadspacemass-spectrometry (HS-MS), mid infrared (MIR) and UV–vis spectroscopywere used to authenticate whisky samples from different origins and ways of production ((Irish, Spanish, Bourbon, TennesseeWhisky and Scotch). The collected spectra were processed with partial least-squares discriminant analysis (PLS-DA) to build the classification models. In all cases the five groups ofwhiskieswere distinguished, but the best resultswere...
-
Gold(III) complexes with chloride and cyanopyridines: Facilitated hydrolysis of nitrile ligand to amide and antibacterial activity
PublicationA range of novel simple gold(III) compounds has been synthesized in their monocrystalline form, including two previously unknown chloro-complexes of Au3+ with 2-cyanopyridine or 3-cyanopyridine, respectively. Our investigations have revealed the intricate nature of the reaction between 2-cyanopyridine and tetrachloroauric acid, yielding at least three distinct products. The main product, obtained in high yield, is a salt featuring...
-
Analytical Techniques Used in Monitoring of Atmospheric Air Pollutants
PublicationThe air pollution monitoring is one of the most pressing environmental problems today. The paper describes common air pollutants, their interaction and impact on the environment, and classifies the techniques and methods applied in air studies. Furthermore, the review characterizes the selected collection and sampling techniques used for gas sample analysis. Finally, the schematic diagrams of typical designs of systems applied...
-
The adiabatic potentials of low-lying electronic states of the NaRb molecule
PublicationAdiabatic potential energy curves and spectroscopic constants have been calculated for the NaRb molecule. The results of ten states of the symmetry Σ+, six states of the symmetry Π, and two states of the symmetry Δ are obtained by the nonrelativistic quantum chemical method used with pseudopotentials describing the interaction of valence electrons with atomic cores. Analysis is based on a comparison with the results of other theoretical...
-
Reactions of methyl radicals with silica supported silver nanoparticles in aqueous solutions
PublicationSilica supported silver nanoparticles (Ag°–SiO2 –NCs, NCs=nanocomposites) suspended in aqueous solutions are efficient catalysts for the dimerization of methyl radicals to produce ethane, while bare silica is quite inert towards the interaction with methyl radicals. In the presence of small amounts of ethanol adsorbed on the SiO2 surface, the reaction path with methyl radicals is changed and methane is formed as the major product.
-
Modelling of Geared Multi-Rotor System
PublicationIn the paper the method of modelling a speed-varying geared rotor system is presented. The proposed approach enables us to obtain an accurate low-order lumped parameter representation of the investigated system. The final model consists of reduced modal models of an undamped beam/torsional shaft system as well as a spatially lumped model of other linear and nonlinear phenomena including gear mesh interaction.
-
Control of mass concentration of reagents by sound in a gas with nonequilibrium chemical reactions
PublicationThe weakly nonlinear dynamics of a chemically reacting gas is studied. Nonlinear interaction of acoustic and nonacoustic types of motion are considered. We decompose the base equations using the relationships of the gas-dynamic perturbations specific for every type of motion. The governing equation for the mass fraction of a reagent influenced by dominating sound is derived and discussed. The conclusions concern the equilibrium...
-
On a Method of Efficiency Increasing in Kaplan Turbine
PublicationThis paper presents a method of increasing efficiency in Kaplan-type turbine. The method is based on blade profile optimisation together with modelling the interaction between rotor and stator blades. Loss coefficient was chosen as the optimisation criterion, which is related directly to efficiency. Global optimum was found by means of Genetic Algorithms, and Artificial Neural Networks were utilised for approximations to reduce...
-
Kerogen to bitumen transformation with respect to host rock environment
PublicationResearch focuses on analyzing the role of rock constituents in kerogen transformation. It includes mineral and organic matter characterization, kerogen and bitumen isolation, quantification, and determination of the critical factors of transformation ratio concerning generating mobile versus less mobile hydrocarbons. The results indicate that the ratio mainly depends on the distribution and type of kerogen in the basin, and secondly...
-
PHYSICAL MODELLING OF GEOTECHNICAL STRUCTURES IN PORTS AND OFFSHORE
PublicationThe physical modelling of subsoil behaviour and soil-structure interaction is essential for the proper design of offshore structures and port infrastructure. A brief introduction to such modelling of geoengineering problems is presented and some methods and experimental devices are described. The relationships between modelling scales are given. Some examples of penetration testing results in centrifuge and calibration chamber...
-
Structural and dynamic changes adopted by EmrE, multidrug transporter protein—Studies by molecular dynamics simulation
PublicationEmrE protein transports positively charged aromatic drugs (xenobiotics) in exchange for two protons and thus provides bacteria resistance to variety of drugs. In order to understand how this protein may recognize ligands, the monomer and asymmetric apo-form of the EmrE dimer embedded in a heterogeneous phospholipid (POPE + POPG) membrane were studied by molecular dynamics simulations. Dimer is regarded as a functional form of the...
-
Influence of temperature and anion type on thermophysical properties of aqueous solutions of morpholine based amino acid ionic liquids
PublicationDensities and sound velocities of aqueous solutions of N-butyl-N-methylmorpholine based amino acid ionic liquids (AAILs), including N-acetyl-L-alanine, N-acetyl-Lvalinate, N-acetyl-L-leucinate, and N-acetyl-L-izoleucinate anions were measured at a temperature from 293.15 to 313.15 K at 5 K intervals and atmospheric pressure. These data were used to calculate the apparent molar volumes and the apparent molar compressibilities in...
-
Tailoring Diffusional Fields in Zwitterion/Dopamine Copolymer Electropolymerized at Carbon Nanowalls for Sensitive Recognition of Neurotransmitters
PublicationThe importance of neurotransmitter sensing in the diagnosis and treatment of many psychological illnesses and neurodegenerative diseases is non-negotiable. For electrochemical sensors to become widespread and accurate, a long journey must be undertaken for each device, from understanding the materials at the molecular level to real applications in biological fluids. We report a modification of diamondized boron-doped carbon nanowalls...
-
The Mediation Function of Job Satisfaction's between Organizational Culture Dimensions and Knowledge Sharing
PublicationIt is commonly acknowledged that organizational culture is a valuable element of intellectual capital and as a hidden source of competitive advantage can considerably affect the achieving of strategic business goals. The axiological dimension of organizational culture is mostly identified with a set of shared assumptions and values, while work practices mainly define its behavioral dimension. Both these dimensions influence, among...
-
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...
-
Unlocking the electrochemical performance of glassy carbon electrodes by surface engineered, sustainable chitosan membranes
PublicationChitosan coatings, derived from crustacean shell waste, possess inherent biocompatibility and biodegradability, rendering them suitable for various biomedical and environmental applications, including electrochemical biosensing. Its amine and hydroxyl functional groups offer abundant sites for chemical modifications to boost the charge transfer kinetics and provide excellent adhesion, enabling the construction of robust electrode-coating...
-
Hybrid quantum-classical approach for atomistic simulation of metallic systems
PublicationThe learn-on-the-fly (LOTF) method [G. Csanyi et al., Phys. Rev. Lett. 93, 175503 (2004)] serves to seamlessly embed quantum-mechanical computations within a molecular-dynamics framework by continual local retuning of the potential's parameters so that it reproduces the quantum-mechanical forces. In its current formulation, it is suitable for systems where the interaction is short-ranged, such as covalently bonded semiconductors....
-
Enhancing environmental literacy through urban technology-based learning. The PULA app case
PublicationThis study addresses the need to enhance environmental literacy, focusing on urban adults through mobile applications, based on the example of PULA app that engages early adopters in gamified pro- environmental activities, offering insights into informal learning. Grounded in 'urban pedagogy,' the study combines semi-structured interviews with 17 application testers and quantitative data analysis, unveiling motivations, user feedback,...
-
Modified Peptide Molecules As Potential Modulators of Shelterin Protein Functions; TRF1
PublicationIn this work, we present studies on relatively new and still not well-explored potential anticancer targets which are shelterin proteins, in particular the TRF1 protein can be blocked by in silico designed "peptidomimetic" molecules. TRF1 interacts directly with the TIN2 protein, and this protein-protein interaction is crucial for the proper functioning of telomere, which could be blocked by our novel modified peptide molecules....
-
Preparation and Properties of Thermoplastic Polyurethane Composites Filled with Powdered Buckwheat Husks
PublicationBio-based fillers for the polymer composites are still interesting from the scientific and industrial point of view, due to their low cost and renewable nature. In this work partially green composites were obtained by the mixing of thermoplastic poly(ester-urethane) with the unmodified and modified (by acetylation) grinded buckwheat husks. Obtained biocomposites were characterized in the terms of their chemical structure (FTIR),...
-
Static load test on concrete pile – instrumentation and results interpretation
PublicationFor some time (since 8-10 years in Poland) a special static load tests on instrumented piles are carried out. Such studies are usually of a scientific nature and provide detailed quantitative data on the load transfer into the ground and characteristics of particular soil layers interaction with a pile shaft and pile base. Deep knowledge about the pile-subsoil interaction can be applied for a various design purposes, e.g. numerical...
-
Static Load Test on Instrumented Pile – Field Data and Numerical Simulations
PublicationFor some time (since 8-10 years in Poland) a special static load tests on instrumented piles are carried out. Such studies are usually of a scientific nature and provide detailed quantitative data on the load transfer into the ground and characteristics of particular soil layers interaction with a pile shaft and pile base. Deep knowledge about the pile-subsoil interaction can be applied for a various design purposes, e.g. numerical...
-
Deep eutectic solvents microbial toxicity: Current state of art and critical evaluation of testing methods
PublicationDeep eutectic solvents (DESs) were described at the beginning of 21st century and they consist of a mixture of two or more solid components, which gives rise to a lower melting point compared to the starting materials. Over the years, DESs have proved to be a promising alternative to traditional organic solvents and ionic liquids (ILs) due to their low volatility, low inflammability, easy preparation, and usually low cost of compounds...
-
Phase I and phase II metabolism simulation of antitumor-active 2-hydroxyacridinone with electrochemistry coupled on-line with mass spectrometry.
PublicationHere, we report the metabolic profile and the results of associated metabolic studies of 2-hydroxyacridinone (2-OH-AC), the reference compound for antitumor-active imidazo- and triazoloacridinones. Electrochemistry coupled with mass spectrometry was applied to simulate the general oxidative metabolism of 2-OH-AC for the first time. The reactivity of 2-OH-AC products to biomolecules was also examined. The usefulness of the electrochemistry...
-
Dominant Pathways of Adenosyl Radical-Induced DNA Damage Revealed by QM/MM Metadynamics
PublicationBrominated nucleobases sensitize double stranded DNA to hydrated electrons, one of the dominant genotoxic species produced in hypoxic cancer cells during radiotherapy. Such radiosensitizers can therefore be administered locally to enhance treatment efficiency within the solid tumor while protecting the neighboring tissue. When a solvated electron attaches to 8-bromoadenosine, a potential sensitizer, the dissociation of bromide...
-
The particle method for simulation of self-organization phenomena
PublicationThe aim of the work was to design, implement, and use, in a number of experiments, an abstract software environment (an artificial world)suitable for modelling systems consisting of many moving and interactingobjects distributed in space. The environment, named DigiHive, is directed towards modeling of complex systems manifested by processes of self-organization, self-reproduction and self modifications. The environment is mainly...
-
Using contextual conditional preferences for recommendation taska: a case study in the movie domain
PublicationRecommendation engines aim to propose users items they are interested in by looking at the user interaction with a system. However, individual interests may be drastically influenced by the context in which decisions are taken. We present an attempt to model user interests via a set of contextual conditional preferences. We show that usage of proposed preferences gives reasonable values of the accuracy and the precision even when...
-
How does institutional and natural social support shape the beliefs about psychological help among policemen?
PublicationEffectiveness of social support mechanisms results from interacting subjective factors (beliefs about help from others) and context (social network available). Organized institutional support and perception of natural support reduce barriers in obtaining psychological help.
-
Surface irregularities as a complex signal of tool representation together with uneven displacement in respect to the workpiece
PublicationIn a dynamic machining process, distortion in surface irregularity is a very complex phenomenon. Surface irregularities form a periodic representation of the tool profile with various kinds of disturbance in a broad range of changes in the height and length of the profile. To discern these irregularity disturbances, interactions of the tool in the form of changes perpendicular and parallel relative to the workpiece were analyzed...