Search results for: polar research
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Evaluation of Gas Chromatography Stationary Phases Based on Morpholinium Ionic Liquids by McReynolds Constants and Activity Coefficients at Infinite Dilution
PublicationIn this work, four ionic liquids (ILs) based on the N-alkyl-N-methylmorpholinium cation ([Mor1,R], in which R = 2, 4, 8, or 10) and bis (trifluoromethanesulfonyl)imide anion were synthesized. Using GLC, a number of parameters describing the sorption properties of the investigated ILs were determined. The values of Kovats indices, McReynolds constants, and activity coefficients at infinite dilution were the basis for the evaluation...
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Ln2(SeO3)2(SO4)(H2O)2 (Ln=Sm, Dy, Yb): A Mixed‐Ligand Pathway to New Lanthanide(III) Multifunctional Materials Featuring Nonlinear Optical and Magnetic Anisotropy Properties
PublicationBottom-up assembly of optically nonlinear and magnetically anisotropic lanthanide materials involving precisely placed spin carriers and optimized metal-ligand coordination offers a potential route to developing electronic architectures for coherent radiation generation and spin-based technologies, but the chemical design historically has been extremely hard to achieve. To address this, we developed a worthwhile avenue for creating...
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<i>N,N,N</i>-Trimethyl-N-(methyl 5-deoxy-2,3-<i>O</i>-isopropylidene-β-D-ribofuranosid-5- yl)ammonium 4-methylbenzenesulfonate sesquihydrate.
PublicationThe structure of the title compound, [C12H24NO4][C7H7O3S]·1.5H2O, contains alternating layers parallel to (001) of hydrophobic and polar character, stabilized by C-H...O hydrogen bonding. The furan ring adopts an envelope conformation with the C(OMe) atom as the flap, and the dioxolane ring is twisted about one of the O-C(methine) bonds. A comparison to related compounds is presented. The tosylate-O atoms were disordered over two...
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Retention modeling of some saccharides separated on an amino column.
PublicationUsing an amino column (Supelcosil LC-NH2) and different mixtures of acetonitrile-water, quantitative structure-retention relationship models are discussed. These models are based on computed molecular descriptors representing numerically structured features of some saccharides. The obtained results are underlining the lipophilicity/hydrophilicity balance, and how this is controlling the separation of the saccharides. The resulting...
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Fluctuation-Enhanced Sensing of Organic Vapors by Ink-Printed MoS2 Devices under UV Irradiation
PublicationThis work presents the results of fluctuationenhanced sensing (FES) of selected organic gases by MoS2 sensor fabricated via a simple ink printing method. We demonstrate that low-frequency noise measured under UV irradiation (275 nm) is more sensitive to different gases than measured in the dark. The noise at 1 Hz under UV light increased 3.3, 3.5, 1.6, and 2.9 times for chloroform, tetrahydrofuran, acetonitrile, and acetone ambiances, respectively....
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Photophysics of Soret-Excited Tin(IV) Porphyrins in Solution
PublicationThe photophysics of low-chlorin tin(IV) tetraphenylporphyrin dihydroxide, a core building block for axially substituted supramolecular tin porphyrin constructs, has been studied in a variety of hydrogen-bonding, nonpolar, and aprotic polar solvents using steady-state, nanosecond, and femtosecond time-resolved emission, and femtosecond time-resolved absorption methods. In hydrogen-bonding solvents the metalloporphyrin exists as...
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Nuclear Magnetic Resonance Metabolomics Reveals Qualitative and Quantitative Differences in the Composition of Human Breast Milk and Milk Formulas
PublicationCommercial formula milk (FM) constitutes the best alternative to fulfill the nutritional requirements of infants when breastfeeding is precluded. Here, we present the comparative study of polar metabolite composition of human breast milk (HBM) and seven different brands of FM by nuclear magnetic resonance spectroscopy. The results of the multivariate data analysis exposed qualitative and quantitative differences between HBM and...
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Contamination of Arctic Lakes with Persistent Toxic PAH Substances in the NW Part of Wedel Jarlsberg Land (Bellsund, Svalbard)
PublicationThe expansion of glacier‐free areas in polar regions favours the appearance of lakes in the non‐glaciated parts of glacier basins. This paper presents the differentiation of organic compound concentrations in fifty‐four Arctic lakes collected in four locations (Logne Valley, in the vicinity of the Scott, Renard and Antonia glaciers). We cover meteorological measurements, chemical analysis of sixteen dioxin‐like compounds (Polycyclic...
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Localization and Orientation of Xanthophylls in a Lipid Bilayer
PublicationXanthophylls (polar carotenoids) play diverse biological roles, among which are modulation of the physical properties of lipid membranes and protection of biomembranes against oxidative damage. Molecular mechanisms underlying these functions are intimately related to the localization and orientation of xanthophyll molecules in lipid membranes. In the present work, we address the problem of localization and orientation of two xanthophylls...
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Hydration of Simple Model Peptides in Aqueous Osmolyte Solutions
PublicationThe biology and chemistry of proteins and peptides are inextricably linked with water as the solvent. The reason for the high stability of some proteins or uncontrolled aggregation of others may be hidden in the properties of their hydration water. In this study, we investigated the effect of stabilizing osmolyte–TMAO (trimethylamine N-oxide) and destabilizing osmolyte–urea on hydration shells of two short peptides, NAGMA (N-acetyl-glycine-methylamide)...
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Gentiana asclepiadea exerts antioxidant activity and enhances DNA repair of hydrogen peroxide- and silver nanoparticles-induced DNA damage
PublicationExposure to high levels of different environmental pollutants is known to be associated with induction of DNA damage in humans. Thus DNA repair is of great importance in preventing mutations and contributes crucially to the prevention of cancer. In our study we have focused on quantitative analysis of Gentiana asclepiadea aqueous or methanolic extracts obtained from flower and haulm, their antioxidant potency in ABTS post-column...
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Preparation and characterisation of solution-cast Nafion membrane
PublicationNafion is a commercial name for a perfluorosulfonic polymer, which has been developed in 1962 by Dupont de Nemours. This polymer consists of a polytetrafluoroethylene backbone and regular spaced long perfluorovinyl ether pendant side chains terminated by a sulfonate ionic group. These sulfonate groups are responsible for cation-exchange properties of Nafion. Thanks to the ion-exchange properties, water permeability, good chemical,...
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Analytics of Surfactants in the Environment: Problems and Challenges
PublicationSurfactants (surface active agents = SAAs) are a group of compoundswith specific physicochemical properties (amphiphilicity,solubility in polar and nonpolar liquids, ability to form micelles,adsorption at phase boundaries).1,2 Because of their properties,surface-active compounds are widely applied in industry and thehousehold (e.g., in detergents, personal-care products, paints,pesticides, petroleum products). As their applications...
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Chemistry of human breast milk – a comprehensive review of the composition and role of milk metabolites in child development
PublicationEarly nutrition has an enormous influence on a child's physiological function, immune system maturation and cognitive development. Human breast milk (HBM) is recognized as the gold standard for human infant nutrition. Accordingly to WHO report breastfeeding is consider as an unequalled way of providing ideal food to the infant, which is required for his healthy growth and development. HBM contains various macronutrients (carbohydrates,...
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A new dilution-enrichment sample preparation strategy for expanded metabolome monitoring of human breast milk that overcomes the simultaneous presence of low- and high-abundance lipid species
PublicationThe complex nature of human breast milk (HBM) makes samples difficult to analyze, requiring several extraction techniques and analytical platforms to obtain high metabolome coverage. In this work, we combined liquid-liquid extraction (LLE) and solid-phase extraction (SPE) techniques to prepare HBM samples to overcome the challenge of low- and high-abundance lipid species, enabling the semiquantitative analysis of total HBM lipids...
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Sea spray as a secondary source of chlorinated persistent organic pollutants? - Conclusions from a comparison of seven fresh snowfall events in 2019 and 2021
PublicationSecondary sources of persistent organic pollutants (POPs) gain in importance worldwide as primary sources decline. In this work, we aim to determine whether sea spray may be a secondary source of chlorinated POPs to the terrestrial Arctic, since a similar mechanism was proposed there only for the more water-soluble POPs. To this end, we have determined polychlorinated biphenyls and organochlorine pesticides concentrations in fresh...
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Comparison of Selected Neural Network Models Used for Automatic Liver Tumor Segmentation
PublicationAutomatic and accurate segmentation of liver tumors is crucial for the diagnosis and treatment of hepatocellular carcinoma or metastases. However, the task remains challenging due to imprecise boundaries and significant variations in the shape, size, and location of tumors. The present study focuses on tumor segmentation as a more critical aspect from a medical perspective, compared to liver parenchyma segmentation, which is the...
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Sensitive simultaneous determination of 19 fluorobenzoic acids in saline waters by solid-phase extraction and liquid chromatography–tandem mass spectrometry
PublicationA solid-phase extraction (SPE) procedure using C18 stationary phase was optimized for the preconcentration of 19 fluorinated derivatives of benzoic acid (FBA): mono-, di-, tri-, and tetrafluorosubstituted in the ring, trifluoromethylbenzoic acid and 3,5-bistrifluoromethyl benzoic acid from undiluted salt-rich (>20%) reservoir waters. Quantitative (>90%) retention/elution of 16 out of 19 analyte compounds was achieved allowing a...
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Electrochemical synthesis and characterization of nanocomposites based on poly(3,4-ethylenedioxythiophene) and functionalized carbon nanotubes
PublicationThis work is focused on new composite materials consisting of poly(3,4-ethylenedioxythiophene) (pEDOT) and functionalized multi-walled carbon nanotubes synthesized electrochemically. Three types of composites were synthesized: the first one containing carbon nanotubes with carboxyl groups (covalent functionalization), the second one containing oxidized carbon nanotubes ox-MWCNTs (with different oxygen-rich polar groups) (covalent...
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Analytical procedures for the determination of surfactants in environmental samples
PublicationBecause of their specific physical and chemical properties (amphiphilicity, solubility in polar and nonpolar liquids, ability to form micelles, adsorption at phase boundaries, low toxicity) surfactants (surface-active compounds) are widely applied in industry and in the household. As their applications are on a very large scale, it has become necessary to acquire a more detailed understanding of their environmental fate.In the...
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Calculating the Partition Coefficients of Organic Solvents in Octanol/Water and Octanol/Air
PublicationPartition coefficients define how a solute is distributed between two immiscible phases at equilibrium. The experimental estimation of partition coefficients in a complex system can be an expensive, difficult, and time-consuming process. Here a computational strategy to predict the distributions of a set of solutes in two relevant phase equilibria is presented. The octanol/water and octanol/air partition coefficients are predicted...
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Bis(diisopropylammonium) thiosulfate and bis(tert-butylammonium) thiosulfate
PublicationTwo new dialkylammonium thiosulfates, namely bis(diisopropylammonium) thiosulfate, 2C6H16N+S2O3 2-, (I), and bis(tert-butylammonium) thiosulfate, 2C4H12N+S2O3 2-, (II), have been characterized. The secondary ammonium salt (I) crystallizes with Z = 4, while the primary ammonium salt (II), with more...
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Interaction of cisplatin and two potential antitumoral platinum(ii) complexes with a model lipid membrane: a combined NMR and MD study
PublicationIn this study, the interaction of cisplatin (1) and two potential antitumoral Pt(II) complexes (2 and 3) with a model DMPC bilayer was investigated by multinuclear NMR spectroscopy and MD simulations in order to understand its implication for the different antitumoral properties shown by the three complexes. In particular, 31P, 13C and 2H solid state NMR experiments were performed to obtain information on the phase structure, phase...
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Understanding the origin of high corrosion inhibition efficiency of bee products towards aluminium alloys in alkaline environments
PublicationVarious bee products were found to be efficient corrosion inhibitors of aluminium in different environments. In particular, bee pollen was found to be highly effective in alkaline electrolytes, yet its highly complex composition and possible synergistic interactions hinder determination of the compounds acting as active corrosion inhibitors. The main purpose of the following work is to investigate the effect of solvents used for...
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Glutathione-mediated conjugation of anticancer drugs: an overview of reaction mechanisms and biological significance for drug detoxification and bioactivation.
PublicationThe effectiveness of many anticancer drugs depends on the creation of specific metabolites that may alter their therapeutic or toxic properties. One significant route of biotransformation is a conjugation of electrophilic compounds with reduced glutathione, which can be non-enzymatic and/or catalyzed by glutathione-dependent enzymes. Glutathione usually combines with anticancer drugs and/or their metabolites to form more polar...
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Ocean mixed layer dynamics: high-resolution simulations of wind, wave and convective effects
Open Research DataThis dataset contains results of high-resolution numerical simulations of the ocean mixed layer (OML) forced by wind, waves and cooling from the atmosphere, i.e., under strongly turbulent, convective conditions. The goal is to provide detailed, three-dimensional information about OML circulation, turbulent kinetic energy, and temperature and salinity...
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A solvent selection guide based on chemometrics and multicriteria decision analysis
PublicationThe selection of suitable solvents is a crucially important subject in a wide range of chemical processes. This study presents a solvent selection guide where 151 solvents were assessed, including a significant number of recently reported bio-based solvents. The assessment procedure involves grouping of solvents according to their physicochemical parameters and ranking within clusters according to their toxicological and hazard...
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The Impact of Different Drying Methods on the Metabolomic and Lipidomic Profiles of Arthrospira platensis
PublicationDrying is an inseparable part of industrial microalgae production. In this work, the impacts of eight different drying methods on the metabolome and lipidome of Arthrospira platensis were investigated. The studied drying methods were freeze drying (FD), sun drying (SD), air drying at 40 and 75 °C (AD′ and AD″), infrared drying at 40 and 75 °C (IRD′ and IRD″), and vacuum drying at 40 and 75 °C (VD′ and VD″). Results gathered by...
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Exploring novel Cd(ii) complexes with 5-methyl-4-imidazolecarboxaldehyde: synthesis, structure, computational insights, and affinity to DNA through switchSense methodology
PublicationA series of four Cd(II) complexes with 5-methyl-4-imidazolecarboxaldehyde (L) with different inorganic anions within or outside the coordination sphere of general formula: [CdCl2 L2 ] (1), [CdBr2 L 2] (2), [CdI2L 2] (3), and [CdL4 ](PF6 )2 ·3H2 O (4) was synthesized through one-step and two-step reactions, respectively. All complexes were obtained as colorless crystals without the need for recrystallization and exhibited solubi- lity...
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Exploring the Solubility Limits of Edaravone in Neat Solvents and Binary Mixtures: Experimental and Machine Learning Study
PublicationThis study explores the edaravone solubility space encompassing both neat and binary dissolution media. Efforts were made to reveal the inherent concentration limits of common pure and mixed solvents. For this purpose, the published solubility data of the title drug were scrupulously inspected and cured, which made the dataset consistent and coherent. However, the lack of some important types of solvents in the collection called...
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Rapid method for the determination of organochlorine pesticides and PCBs in fish muscle samples by microwave-assisted extraction and analysis of extracts by GC-ECD
PublicationA procedure for the multiresidue determination of organochlorine pesticides and polychlorinated biphenyls in fish muscle samples has been developed. The method is based on the microwave-assisted extraction (MAE) of food samples from an acetonitrile-water (95 + 5, v/v) mixture followed by SPE cleanup of the extracts and analysis by GC with an electron capture detector. MAE operational parameters, such as the extraction solvent,...
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Determination of rectification corrections for semi gantry crane rail axes in the local 3D coordinate system
PublicationElectronic tacheometers are currently the standard instruments used in geodetic work, including also geodetic engineering measurements. The main advantage connected with this equipment is among others high accuracy of the measurement and thus high accuracy of the final determinations represented for example by the points’ coordinates. One of many applications of the tacheometers is the measurement of crane rail axes. This measurement...
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Drilling couples and refined constitutive equations in the resultant geometrically non-linear theory of elastic shells
PublicationIt is well known that distribution of displacements through the shell thickness is non-linear, in general. We introduce a modified polar decomposition of shell deformation gradient and a vector of deviation from the linear displacement distribution. When strains are assumed to be small, this allows one to propose an explicit definition of the drilling couples which is proportional to tangential components of the deviation vector....
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Structure of Microemulsion Formulated with Monoacylglycerols in the Presence of Polyols and Ethanol
PublicationThe influence of polyols as cosurfactants (propylene glycol PG; glycerol G) and short chain alcohol as a cosolvent (ethanol EtOH) on the formation and solubilization capacity of the systems: hexadecane/monoacylglycerols (MAG)/polyol/water:EtOH, at 60C, was investigated. Electrical conductivity measurement, and the DSC method were applied to determine the structure and type of microemulsions formed. The dimension of the droplets...
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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...
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Interactions of N-alkyl-N-methylmorpholinium based ionic liquids with acetonitrile studied by density and velocity of sound measurements and molecular dynamics simulations
PublicationMorpholinium-based ionic liquids (ILs) and their mixtures with polar co-solvents are an interesting class of emerging electrolytes in electrochemistry that is relatively poorly studied. In this work, densities and sound velocities of four ILs, N-ethyl-N-methylmorpholinium tetrafluoroborate, N-butyl-N-methylmorpholinium tetrafluoroborate, N-octyl-N-methylmorpho-linium tetrafluoroborate and N-decyl-N-methylmorpholinium tetrafluoroborate...
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Spatial Differences in the Chemical Composition of Surface Water in the Hornsund Fjord Area: A Statistical Analysis with A Focus on Local Pollution Sources
PublicationSurface catchments in Svalbard are sensitive to external pollution, and yet what is frequently considered external contamination may originate from local sources and natural processes. In this work, we analyze the chemical composition of surface waters in the catchments surrounding the Polish Polar Station in Svalbard, Hornsund fjord area. We have pooled unpublished and already published data describing surface water composition...
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Electrostatic interactions in finite systems treated with periodic boundary conditions: Application to linear-scaling density functional theory
PublicationWe 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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Investigation on the Sources and Impact of Trace Elements in the Annual Snowpack and the Firn in the Hansbreen (Southwest Spitsbergen)
PublicationWe present a thorough evaluation of the water soluble fraction of the trace element composition (Ca, Sr, Mg, Na, K, Li, B, Rb, U, Ni, Co, As, Cs, Cd, Mo, Se, Eu, Ba, V, Ge, Ga, Cr, Cr, P, Ti, Mn, Zr, Ce, Zn, Fe, Gd, Y, Pb, Bi, Yb, Al, Nb, Er, Nd, Dy, Sm, Ho, Th, La, Lu, Tm, Pr, Tb, Fe, In, Tl) and their fluxes in the annual snowpack and the firn of the Hansbreen (a tidewater glacier terminating in the Hornsund fjord, southwest...
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BODIPY‐Perylene Charge Transfer Compounds; Sensitizers for Triplet‐Triplet Annihilation Up‐conversion
PublicationBODIPY heterochromophores, asymmetrically substituted with perylene and/or iodine at the 2 and 6 positions were prepared and investigated as sensitizers for triplet-triplet annihilation up conversion (TTA-UC). Single-crystal X-ray crystallographic analyses show that the torsion angle between BODIPY and perylene units lie between 73.54 and 74.51, though they are not orthogonal. Both compounds show intense, charge transfer absorption...
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A natural deep eutectic solvent - protonated L-proline-xylitol - based stationary phase for gas chromatography
PublicationThe paper presents a new kind of stationary phase for gas chromatography based on deep eutectic solvents (DES) in the form of a mixture of L-proline (protonated with hydrochloric acid) as a hydrogen bond acceptor (HBA) and xylitol as a hydrogen bond donor (HBD) in a molar ratio of HBA:HBD 5:1. DES immobilized on a silanized chromatographic support was tested by gas chromatography (GC) in order to determine its resolving power for...
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New Architecture of Solid-State High-Voltage Pulse Generators
PublicationThe application of the nanosecond pulsed electric field (nsPEF) for biomedical treatments has gained more interest in recent decades due to the development of pulsed power technologies which provides the ability to control the electric field dose applied during tests. In this context, the proposed paper describes a new architecture of solid-state high-voltage pulse generators (SSHVPG) designed to generate fully customised sequences...
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Paweł Możejko dr hab.
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Arctic catchment as a sensitive indicator of the environmental changes: distribution and migration of metals (Svalbard)
PublicationArctic regions experience metal pollution, despite their remote location, and the distribution and migration of those metals determine their potential impact on the local environment. Here, a High-Arctic catchment (Revelva, Svalbard) located remotely from human-induced pollution sources is studied with respect to the distribution and migration of chosen trace elements (Ag, Al, As, B, Ba, Bi, Ca, Cd, Co, Cr, Cu, Cs, Mo, Ni, Pb,...
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The role of glucuronidation in drug resistance
PublicationThe final therapeutic effect of a drug candidate, which is directed to a specific molecular target strongly depends on its absorption, distribution, metabolism and excretion (ADME). The disruption of at least one element of ADME may result in serious drug resistance. In this work we described the role of one element of this resistance: phase II metabolism with UDP-glucuronosyltransferases (UGTs). UGT function is the transformation...
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Density functional theory calculations on entire proteins for free energies of binding: Application to a model polar binding site
PublicationIn drug optimization calculations, the molecular mechanics Poisson-Boltzmann surface area (MM-PBSA) method can be used to compute free energies of binding of ligands to proteins. The method involves the evaluation of the energy of configurations in an implicit solvent model. One source of errors is the force field used, which can potentially lead to large errors due to the restrictions in accuracy imposed by its empirical nature....
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Seasonal and spatial differences in metal and metalloid concentrations in the snow cover of Hansbreen, Svalbard
PublicationMetals and metalloids in snow on glaciers, depending on the season of deposition, may come from various sources: local rock dust (erosion of the geological substratum), marine aerosol, local human activity (e.g. fuel combustion, waste incineration) and long-range atmospheric transport. Hansbreen glacier, located close to the Polish Polar Station in Svalbard, is a perfect site to study metals and metalloids: it has complex geological...
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Mechanism of recognition of parallel G-quadruplexes by DEAH/RHAU helicase DHX36 explored by molecular dynamics simulations
PublicationBecause of high stability and slow unfolding rates of G-quadruplexes (G4), cells have evolved specialized helicases that disrupt these non-canonical DNA and RNA structures in an ATP-dependent manner. One example is DHX36, a DEAH-box helicase, which participates in gene expression and replication by recognizing and unwinding parallel G4s. Here, we studied the molecular basis for the high affinity and specificity of DHX36 for parallel-type...
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Encapsulation of Amikacin into Microparticles Based on Low-Molecular-Weight Poly(lactic acid) and Poly(lactic acid-co-polyethylene glycol)
PublicationThe aim of this study was to fabricate novel microparticles (MPs) for efficient and long-term delivery of amikacin (AMI). The emulsification method proposed for encapsulating AMI employed low-molecular-weight poly(lactic acid) (PLA) and poly(lactic acid-co-polyethylene glycol) (PLA−PEG), both supplemented with poly(vinyl alcohol) (PVA). The diameters of the particles obtained were determined as less than 30 μm. Based on an in-vitro...
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A BODIPY‐Based Molecular Rotor in Giant Unilamellar Vesicles: A Case Study by Polarization‐Resolved Time‐Resolved Emission and Transient Absorption Spectroscopy
PublicationBODIPY and BODIPY-derived systems are widely applied as fluorophores and as probes for viscosity detection in solvents and biological media. Their orientational and rotational dynamics in biological media are thus of vital mechanistic importance and extensively investigated. In this contribution, polarization-resolved confocal microscopy is used to determine the orientation of an amphiphilic BODIPY-cholesterol derivative in homogeneous...