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Search results for: APPARENT MOLAR VOLUME APPARENT MOLAR COMPRESSIBILITY MOLECULAR DYNAMICS AMINO ACID IONIC LIQUIDS MORPHOLINIUM IONIC LIQUIDS WATER
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Elastic scattering of electrons by water: An ab initio study
PublicationIn this work we devise a theoretical and computational method to compute the elastic scattering of electrons from a non-spherical potential, such as in the case of molecules and molecular aggregates. Its main feature is represented by the ability of calculating accurate wave functions for continuum states of polycentric systems via the solution of the Lippmann-Schwinger equation, including both the correlation effects and multi-scattering...
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Enhancing colloidal stability of nanodiamond via surface modification with dendritic molecules for optical sensing in physiological environments
PublicationPre-treatment of diamond surface in low-temperature plasma for oxygenation and in acids for carboxylation was hypothesized to promote the branching density of the hyperbranched glycidol polymer. This was expected to increase the homogeneity of the branching level and suppress interactions with proteins. As a result, composite nanodiamonds with reduced hydrodynamic diameters that are maintained in physiological environments were...
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Characterization of a single-stranded DNA-binding-like Protein from Nanoarchaeum equitans - a nucleic acid binding protein with broad substrate specificity
PublicationBackground SSB (single-stranded DNA-binding) proteins play an essential role in all living cells and viruses, as they are involved in processes connected with ssDNA metabolism. There has recently been an increasing interest in SSBs, since they can be applied in molecular biology techniques and analytical methods. Nanoarchaeum equitans, the only known representative of Archaea phylum Nanoarchaeota, is a hyperthermophilic, nanosized,...
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Analysis of dynamics of a map-based neuron model via Lorenz maps
PublicationModeling nerve cells can facilitate formulating hypotheses about their real behavior and improve understanding of their functioning. In this paper, we study a discrete neuron model introduced by Courbage et al. [Chaos 17, 043109 (2007)], where the originally piecewise linear function defining voltage dynamics is replaced by a cubic polynomial, with an additional parameter responsible for varying the slope. Showing that on a large...
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Numerical solution of threshold problems in epidemics and population dynamics
PublicationA new algorithm is proposed for the numerical solution of threshold problems in epidemics and population dynamics. These problems are modeled by the delay-differential equations, where the delay function is unknown and has to be determined from the threshold conditions. The new algorithm is based on embedded pair of continuous Runge–Kutta method of order p = 4 and discrete Runge–Kutta method of order q = 3 which is used for the...
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Multi-objective optimization of water quality, pumps operation, and storage sizing of water distribution systems
PublicationA multi-objective methodology utilizing the Strength Pareto Evolutionary Algorithm (SPEA2) linked to EPANET for trading-off pumping costs, water quality, and tanks sizing of water distribution systems is developed and demonstrated. The model integrates variable speed pumps for modeling the pumps operation, two water quality objectives (one based on chlorine disinfectant concentrations and one on water age), and tanks sizing cost...
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Intelligent monitoring the vertical dynamics of wheeled inspection vehicles
PublicationThe problem of intelligent monitoring of the vertical dynamics of wheeled inspection vehicles is addressed. With the independent MacPherson suspension system installed, the basic analysis focuses on the evaluation of the parameters of the so-called quarter car model. To identify a physically motivated continuous description, in practice, dedicated integral-horizontal filters are used. The obtained discrete model, which retains...
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A NUMERICAL STUDY ON THE DYNAMICS OF DENGUE DISEASE MODEL WITH FRACTIONAL PIECEWISE DERIVATIVE
PublicationThe aim of this paper is to study the dynamics of Dengue disease model using a novel piecewise derivative approach in the sense of singular and non-singular kernels. The singular kernel operator is in the sense of Caputo, whereas the non-singular kernel operator is the Atangana–Baleanu Caputo operator. The existence and uniqueness of a solution with piecewise derivative are examined for the aforementioned problem. The suggested...
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Structure of solvation water around the active and inactive regions of a type III antifreeze protein and its mutants of lowered activity
PublicationWater molecules from the solvation shell of the ice-binding surface are considered important for the antifreeze proteins to perform their function properly. Herein, we discuss the problem whether the extent of changes of the mean properties of solvation water can be connected with the antifreeze activity of the protein. To this aim, the structure of solvation water of a type III antifreeze protein from Macrozoarces americanus (eel...
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Determination of parent and methylated polycyclic aromatic hydrocarbons in water samples by dispersive liquid–liquid microextraction–two dimensional gas chromatography–time-of-flight mass spectrometry
PublicationPolycyclic aromatic hydrocarbons (PAHs) are contaminants frequently found in environmental waters. Owing to their toxic effects, it is important to develop analytical methodologies that allow their fast and reliable determination. Dispersive liquid–liquid microextraction (DLLME) allows a quick extraction of analytes with little organic solvent consumption. The best results regarding sample preparation are obtained when 40 mL of...
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Positron binding to alkali-metal hydrides: The role of molecular vibrations
PublicationThe bound vibrational levels for J=0 have been computed for the series of alkali-metal hydride molecules from LiH to RbH, including NaH and KH. For all four molecules the corresponding potential-energy curves have been obtained for each isolated species and for its positron-bound complex (e+XH). It is found that the calculated positron affinity values strongly depend on the molecular vibrational state for which they are obtained...
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Usefulness of Keystroke Dynamics Features in User Authentication and Emotion Recognition
PublicationThe study presented in the article focuses on keystroke dynamics analysis applied to recognize emotional states and to authenticate users. An overview of some studies and applications in these areas is presented. Then, an experiment is described, i.e. the way of collecting data, extracting features, training classifiers and finding out the most appropriate feature subsets. The results show that it is difficult to indicate a universal...
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Human Gb3/CD77 synthase reveals specificity toward two or four different acceptors depending on amino acid at position 211, creating Pk, P1 and NOR blood group antigens
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Directed electromagnetic pulse dynamics: projecting operators method
PublicationIn this article, we consider a one-dimensional model of electromagnetic pulse propagation in isotropic media, takinginto account a nonlinearity of the third order. We introduce a method for Maxwell's equation transformation on thebasis of a complete set of projecting operators. The operators correspond to wave dispersion branches including thedirection of propagation. As the simplest result of applying the method, we derive a system...
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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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Ancient settlements-atavistic solutions for present water supply and drainage problems engendered by urbanism
PublicationWater is the most valuable resource available on earth. Although it is present in abundance, its usable volume is very scarce. This is the reason behind the existence of both floods and droughts around the world. However, human settlements face water scarcity issues that are primarily engendered by improper town planning measures. To create a balance between the available fractions of water, it is therefore imperative to have proper...
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The dynamics of the total output of the fishery sector: The case of Indonesia
PublicationThe purpose of this study is to analyze the dynamics of the total output of the Indonesian fishery industry when the changes of the final demand occur. This study employs a demand-pull Input-Output (IO) quantity model, one of the calculation tools in the IO analysis, as an analysis instrument. Two conditions are noticed in calculation and analysis parts, namely (1) “whole sector change”, and (2) “pure change”. An initial period...
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The Acid Strength of the Lewis‐Brønsted Superacids – A QSPR Study
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CROSS SECTIONS CALCULATIONS FOR ELECTRON SCATTERING FROM RHODANINE AND CYANOACETIC ACID
PublicationCross sections for electron-impact ionization and for elastic electron scattering for rhodanine (C3H3NOS2) and cyanoacetic acid (C3H3NO2) have been calculated in wide impinging electron energy range.
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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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Seashore sediment and water chemistry at the Admiralty Bay (King George Island, Maritime Antarctica) – geochemical analysis and correlations between the concentrations of chemical species
PublicationThis study covers water and sediment chemical characteristics by the western shore of Admiralty Bay (King George Island, Antarctica) in 2016. Chemical processes between sediment and water have been described based on the determination of ions, metals, non-metals, and TOC concentrations. Rock weathering is an important source of Fe, Ni, Co, Al in the seashore area. The PCA shows the impact of acidification in the release metals...
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Structural Properties and Water Uptake of SrTi1−xFexO3−x/2−δ
PublicationIn this work, Fe-doped strontium titanate SrTi1−xFexO3−x/2−δ, for x = 0–1 (STFx), has been fabricated and studied. The structure and microstructure analysis showed that the Fe amount in SrTi1−xFexO3−x/2−δ has a great influence on the lattice parameter and microstructure, including the porosity and grain size. Oxygen nonstoichiometry studies performed by thermogravimetry at different atmospheres showed that the Fe-rich compositions...
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Dynamics of Chains as a Tool to Study Thermomechanical Properties of Proteins.
PublicationPolymer dynamics can be formulated on different levels of detail. One approach eliminates microscopic degrees of freedom and a polymer molecule is represented by a simplified structure—a chain. In the simplest case monomers of ideal chain have fixed length, and their orientation is independent of the orientations and positions of neighbouring monomers. This is reason that two monomers can co-exist at the same place. Ideal chain...
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Metrological analysis of precision of the system of delivering a water capsule for explosive production of water aerosol
PublicationIn this paper an analysis of precision of the system controlling delivery by a helicopter of water-capsule designed for extinguishing large scale fires is presented. The analysis was performed using the numerical method of distribution propagation (Monte Carlo method) supplemented with results of application of the uncertainty propagation method. In addition the optimum conditions for the airdrop are determined to ensure achievement...
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Finite Resolution Dynamics
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Characterization of single-stranded DNA-binding proteins from the psychrophilic bacteria Desulfotalea psychrophila, Flavobacterium psychrophilum, Psychrobacter arcticus, Psychrobacter cryohalolentis, Psychromonas ingrahamii, Psychroflexus torquis, and Photobacterium profundum
PublicationBackground: Single-stranded DNA-binding proteins (SSBs) play essential roles in DNA replication, recombination and repair in Bacteria, Archaea and Eukarya. In recent years, there has been an increasing interest in SSBs, since they find numerous applications in diverse molecular biology and analytical methods. Results: We report the characterization of single-stranded DNA-binding proteins from the psychrophilic bacteria Desulfotalea...
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Water Footprint Assessment of Selected Polymers, Polymer Blends, Composites, and Biocomposites for Industrial Application
PublicationThis paper presents a water footprint assessment of polymers, polymer blends, composites, and biocomposites based on a standardized EUR-pallet case study. The water footprint analysis is based on life cycle assessment (LCA). The study investigates six variants of EUR-pallet production depending on the materials used. The system boundary included the production of each material and the injection molding to obtain a standardized...
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Synthesis and characterization of cycloaliphatic hydrophilic polyurethanes, modified with l-ascorbic acid, as materials for soft tissue regeneration
PublicationIn this paper we described synthesis and characteristic of obtained hydrophilic polyurethanes (PURs) modified with ascorbic acid (commonly known as vitamin C). Such materials may find an application in the biomedical field, for example in the regenerative medicine of soft tissues, according to ascorbic acid wide influence on tissue regeneration Flora (2009), Szymańska-Pasternak et al. (2011), Taikarimi and Ibrahim (2011), Myrvik...
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Molecular structures of two E-azobenzocrown ethers
PublicationRentgenowska analiza strukturalna monokryształów posłużyła do scharakteryzowania struktury izomerów E dwóch azobenzokoron: 13- i 16-członowej. Oba związki krystalizują w układzie jednoskośnym. W komórce elementarnej, w każdym przypadku znajdują się dwie niezależne cząsteczki, różniące się konformacją, szczególnie łańcucha eterowego. Porównując konformacje ''wolnych'' makrocykli z konformacjami ich kompleksów z jonami metali wskazano,...
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Particle size analysis of suspensions in removing of organic matter and phosphorus from waste water and surface water
PublicationIn this paper the particle size of suspended solids in the removing of organic matter and phosphorus compounds from lake- and waste- water treated in the Ecological Treatment Systems (ETS) was analyzed.The invesigated materials were taken from two ETS located in Pomerania Region/Poland. Object in Swarzewo is 3rd stage of biological treatment of municipal waste water, while object in Kartuzy has task to remove a phosphorus from...
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ELECTRON ATTACHMENT TO HETEROGENEOUS MOLECULAR CLUSTERS
PublicationHeterogeneous clusters are unique model species enabling studies of bulk and surface processes by vacuum restricted methods. This is of particular importance for the reactions of low-energy electrons which have extremely short penetration depth in bulk environments. This contribution overviews our recent experiments with low-energy electrons and clusters prepared by different techniques. First, the deposition of molecules on argon...
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Molywood: streamlining the design and rendering of molecular movies
PublicationMotivation High-quality dynamic visuals are needed at all levels of science communication, from the conference hall to the classroom. As scientific journals embrace new article formats, many key concepts – particularly in structural biology – are also more easily conveyed as videos than still frames. Notwithstanding, the design and rendering of a complex molecular movie remain an arduous task. Here, we introduce Molywood, a robust...
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Photoresponsive, amide-based derivative of embonic acid for anion recognition
PublicationThe synthesis and ion-binding properties of amide-based derivative of embonic acid andp-aminoazobenzenewere described. The new compound was characterized by X-ray structural analysis and spectroscopic methods.Ligand interacts in acetonitrile with Y-shaped anions (benzoates and acetates) and dihydrogen phosphatesforming complexes of 1:1 stoichiometry. In more polar DMSO the complexes stoichiometry changes to 2:1(L:anion). Light-inducedtranstocisisomerization...
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On the importance of initial volume of eroded material for cavitation erosion curve
PublicationW pracy przedstawiono rozważania na temat wpływu początkowej objętości erodowanego materiału na przebieg krzywych erozyjnego niszczenia
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Investigation method of large-volume tire with mobile test rig
PublicationThe goal of this research is to develop the tire test method and mobile tire test rig. The test rig enables measurement of tire properties as stiffness and viscous damping in vertical direction, and tire–ground characteristics on the asphalt rigid surface. The tire-ground characteristics are measured by force and a torque measurement hub. The design, calibration and the algorithm for calculating the forces in the wheel center are...
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Determination of representative volume element in concrete under tensile deformation
PublicationW artykule podano sposoby określenia elementu reprezentatywnej objętości w betonie podczas rozciągania. Obliczenia wykonano przy zastosowaniu izotropowego modelu degradacji sztywności rozszerzonego o długość charakterystyczną mikrostruktury w ramach teorii nielokalnej. Zaproponowano 2 różne metody wyznaczania elementu reprezentatywnej objętości niezależnego od warunków brzegowych.
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Telomerase inhibition - unfulfilled hopes in the perfect molecular target
PublicationTelomerase plays a pivotal role in cell proliferation, homeostasis, and neoplastic transformation, making it a promising molecular target for cancer chemotherapy. Of note, although hTERT has been explored thoroughly as a target, none of the promising molecules has been approved as a drug until now. The subject of research conducted as part of my doctoral dissertation is explaining the cellular and molecular mechanism of action...
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Distance between the Basic Group of the Amino Acid Residue's Side Chain in Position P1of Trypsin Inhibitor CMTI-III and Asp189in the Substrate Pocket of Trypsin Has an Essential Influence on the Inhibitory Activity
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Characterization of fatty acid composition in Eurasian badger (Meles meles)
PublicationPolyunsaturated fatty acids (PUFAs, LA and ALA) are not synthesized in mammals in the absence of their essential fatty acid precursors. However, hibernating animals and animals sleeping through the winter need sufficiently high amounts of these acids. The Eurasian badger does not hibernate, but sleeps over winter. In the autumn the body weight of adult badgers increases even twofold, since they put on fat before the winter. Fat...
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Contaminants in airport runoff water
PublicationDespite the many positives ensuing from the rapid expansion of the air transport sector, airport operations as a whole are a substantial source of environmental pollution.Increases in aviation developments have serious consequences on the surrounding air, soil and water bodies like lakes, rivers and ground water. The present work deals with the determination of polycyclic aromatic hydrocarbons (PAHs) and polychlorinated biphenyls...
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Experimental and numerical analysis of the pyrolysis dynamics of a single wood particle: presentation of the radiographic technique
PublicationPyrolysis is an oxygen-free process for the thermal decomposition of raw materials. The heat conduction and flow of pyrolysis products (i.e., the gas fraction and liquid vapour generated during pyrolysis) influence the process and products. In this work, the influence of the orientation of wooden particle fibres with respect to the direction of the heat source on the dynamics of the process was investigated, where there were two...
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Novel amides of mycophenolic acid and some heterocyclic derivatives as immunosuppressive agents
PublicationThe group of new amide derivatives of mycophenolic acid (MPA) and selected heterocyclic amines was synthesised as potential immunosuppressive agents functioning as inosine-5'-monophosphate dehydrogenase (IMPDH) uncompetitive inhibitors. The synthesis employed uronium-type activating system (TBTU/HOBt/DIPEA) while or phosphonic acid anhydride method (T3P/Py) facilitating amides to be obtained in moderate to excellent yields without...
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Catalysts for advanced oxidation processes: Deep eutectic solvents-assisted synthesis – A review
PublicationNew catalyst synthesis techniques, including green materials, are extensively studied for heterogeneous photocatalytic advanced oxidation processes (AOPs) on spotlight of sustainable development. Deep eutectic solvents (DESs) started to be used in this field as environmentally friendly alternative to ionic liquids (ILs). During the catalyst synthesis, DESs can act as stabilizers, capping agents, structure directing agents, templates,...
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Preferential solvation in (amide+alcohol) binary mixtures. Part 2. The N-methylpyrrolidinone+methanol mixture at T = 313.15 K: thermodynamic resultsand molecular dynamics calculations.
PublicationBadano zjawisko preferencyjnej solwatacji amidu (N-metylopyrrolidonu) przez metanol wykorzystując dwie uzupełniające się metody: bezpośrednich pomiarów własności termodynamicznych roztworu oraz symulacji komputerowych. W metodzie pierwszej dokonano pomiarów wielkości termodynamicznych takich jak: nadmiarowa energia swobodna mieszania, nadmiarowa objętość mieszania oraz współczynnika ściśliwości izotermicznej mieszaniny,...
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Preferential solvation in (amide+alcohol) binary mixtures. Part 1. The N- methylpyrrolidinone+ethanol mixture at T = 313.15 K: thermodynamic resultsand molecular dynamics calculations.
PublicationBadano zjawisko preferencyjnej solwatacji amidu (N-metylopyrrolidonu) przez etanol wykorzystując dwie uzupełniające się metody: bezpośrednich pomiarów własności termodynamicznych roztworu oraz symulacji komputerowych. W metodzie pierwszej dokonano pomiarów wielkości termodynamicznych takich jak: nadmiarowa energia swobodna mieszania, nadmiarowa objętość mieszania oraz współczynnika ściśliwości izotermicznej mieszaniny,...
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Aqueous solutions of NMA, Na2HPO4 , and NaH2PO4 as models for interaction studies in phosphate–protein systems
PublicationPhosphate buffers are essential for many areas of studies. However, their influence on buffered systems is often ignored. The phosphate salts can interact with biologically important macromolecules (e.g. proteins) and stabilize or destabilize them. With our research, we want to answer question what kind of interactions, if any, occur between phosphate ions and a protein backbone model — N-methylacetamide (NMA). ATR-FTIR spectroscopy...
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Diagnostics in ballast water management
Publication. Diagnostics in ballast water management is the main remedy to protect against the threat of spreading invasive species that can be carried in ships' ballast tanks. This phenomenon is getting better known and understood. New and more effective methods of preventing threats related to this are being developed. Procedures are created to ensure environmental safety in the face of ever-increasing transport by sea. The article characterizes...
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New trifunctional acrylic water-based paint with self-cleaning, biocidal and magnetic properties
PublicationIn the present study, we report the synthesis and application of ZnFe2O4/SiO2-TiO2 nanocomposites with nonstoichiometric content of Fe to Zn used for the first time for the preparation of new generation trifunctional paints with self-cleaning, biocidal and magnetic properties. Currently, there are no compositions on the market for obtaining protective coatings in the form of paint, which simultaneously exhibit biocidal, magnetic...
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Docking simulations, Molecular properties and ADMET studies of novel Chromane6,7diol analogues as potential inhibitors of Mushroom tyrosinase
PublicationResearch on inhibition of tyrosinase enzyme has attained significant value, because tyrosinase inhibitors have potential applications in medicine, cosmetics (as whitening agents) and in agriculture (as bioinsecticides). Determination and elucidation of new tyrosinase inhibitors are not only beneficial for medical purposes, but their promising applications in improving food quality and nutritional...
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Investigation of an elutable N-propylphosphonic acid chitosan derivative composition with a chitosan matrix prepared from carbonic acid solution
PublicationPorous chitosan composites using CO2 dissolution procedure and including water soluble N-propylphosphonic chitosan derivative (p-CHI) were obtained and characterized. In contrast to the control material, composites containing modified chitosan distinguished by a rapid moisture absorption and good adhesion to the skin. The FTIR analysis confirmed the presence of propylphosphonic group in the structure of the polymer. The porosity...