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Wyniki wyszukiwania dla: APPARENT MOLAR VOLUME APPARENT MOLAR COMPRESSIBILITY MOLECULAR DYNAMICS AMINO ACID IONIC LIQUIDS MORPHOLINIUM IONIC LIQUIDS WATER
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Mangiferin Affects Melanin Synthesis by an Influence on Tyrosinase: Inhibition, Mechanism of Action and Molecular Docking Studies
PublikacjaMangiferin is a strong antioxidant that presents a wide range of biological activities. The aim of this study was to evaluate, for the first time, the influence of mangiferin on tyrosinase, an enzyme responsible for melanin synthesis and the unwanted browning process of food. The research included both the kinetics and molecular interactions between tyrosinase and mangiferin. The research proved that mangiferin inhibits tyrosinase...
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Modulating D-amino acid oxidase (DAAO) substrate specificity through facilitated solvent access
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New amino acid propyl ester ibuprofenates from synthesis to use in drug delivery systems
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Acute and subacute (28-Day) toxicity studies of ionic liquid, didecyldimethyl ammonium acesulfamate, in rats
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Electronic and ionic relaxations in strontium-borate glass and glass-ceramics containing bismuth and vanadium oxides
PublikacjaThe topography, microstructure and electrical properties of strontium-borate glass and SBO glass containing bismuth and vanadium oxides, were studied. The structure was measured using X-ray diffraction (XRD), Energy Dispersive X-ray Spectrometer (EDS) and Scanning electron microscope (SEM) methods. The A.C. complex conductivity was investigated as a function of temperature and frequency. The influence of the quantity of bismuth...
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Determination of LFER descriptors of 30 cations of ionic lquids - progress in understanding their molercular interaction potentials
PublikacjaW celu zrozumienia interakcji molekularnych trzydziestu kationów cieczy jonowych, zastosowano powszechnie znaną koncepcję liniowej zależności energii swobodnej (LFER). Deskryptory LFER dla nadmiarowej refrakcji molowej i objętości molowej, zostały obliczone in silico, natomiast kwasowość i zasadowość wiązań wodorowych, i polaryzowalność/dipoloarność kationów cieczy jonowych zostały oznaczone eksperymentalnie za pomocą wysokosprawnej...
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Ionic hydration in LiPF6, NaPF6, and KPF6 aqueous solutions derived from infrared HDO spectra.
PublikacjaZbadano hydratację LiPF6, NaPF6 oraz KPF6 przy pomocy metody FTIR, z zastosowaniem techniki rozcieńczenia izotopowego HDO w H2O. Dane widmowe poddano analizie metodą ważonych widm różnicowych. Główne wnioski pracy stanowią uzupełnienie i rozszerzenie pasmowego modelu hydratacji kationów, wcześniej postulowanego na podstawie widm w podczerwieni HDO wodnych roztworów różnych elektrolitów.
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Ionic chromatographic studies on intercorrelation between cooccuring ions in precipitation waters in the area of Tricity (Poland).
PublikacjaObszar Trójmiasta jest terenem bardzo zurbanizowanym. Duża koncentracja przemysłu na małej powierzchni stanowi poważne zagrożenie dla powietrza atmosferycznego. Analiza emisji zanieczyszczeń wskazuje na zróżnicowanie ich źródeł. Najważniejsze są substancje które tworzą się podczas energetycznego spalania paliw. 80% emisji ditlenku siarki, ditlenku azotu, pyłu, tlenku węgla i sadzy węglowej pochodzi z Gdańska i Gdyni, głównych centrów...
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Mixed electronic-ionic conductivity in transition metal oxide glasses con-taining alkaline ions
PublikacjaOpisano właściwości elektryczne szkieł z tlenkami metali przejściowych zawierających jony metali alkalicznych. Szczególną uwagę zwrócono na typowe zmiany przewodnictwa występujące przy domieszkowaniu tego typu szkieł jonami metali alkalicznych. Porównano przewodnictwo elektryczne szkieł fosforanowo-żelazowych zawierających jony sodu z przewodnictwem szkieł bizmutowo-miedziowych.
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Water clusters in liquid organic matrices of different polarity
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The role of water in deep eutectic solvent-base extraction
PublikacjaDeep eutectic solvents (DESs) are currently being used in different sectors, such as electrochemistry, electrodeposition, organic synthesis, nanoparticle preparation, bioactive compound separation, etc. Their use in analytical chemistry has only recently begun to expand. Despite the publication of a sufficient number of DES-based analytical extraction procedures, some details, such as interaction of DESwith the sample and target...
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Total Ionization Cross Sections of Selected Amino Acids
Dane BadawczeThe data set contains tabulated values of cross-sections for a single electron-impact ionization of selected amino acids (glycine, alanine, phenylalanine, proline and tryptophan) calculated using binary-encouter-Bethe method. The data have been published in graphical form (figure 1) in the following paperA.M. Sheer, P. Mozejko, G.A. Gallup, P.D. Burrow...
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Spatiotemporal dynamics of the active perirheic zone in a natural wetland floodplain
PublikacjaAbstract The ecologically and biogeochemically significant perirheic zone is a part of the floodplain where waters originating from both the river and adjacent floodplain are present. In this study, we investigate the spatiotemporal dynamics of the active perirheic zone, i.e. river and floodplain waters and their transient mixing extent. This is achieved by using the Hydraulic Mixing-Cell method, a complement to a fully integrated...
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Conformational studies of [Nphe5]SFTI-1 by means of 2D NMR spectroscopy in conjunction with molecular dynamics calculations
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Water Resources and Industry
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Molecular self-assembly and optical activity of chiral thionooxalamic acid esters
PublikacjaZsyntezowano kilka optycznie czynnych estrów dietylowych kwasu bis(tiooksamowego). Związki te, z powodu ich zdolności do tworzenia ze sobą komplementarnych cyklicznych wiązań wodorowych, są potencjalnie użytecznym materiałem budulcowym większych układów supramolekularnych. Odpowiednie układy modelowe otrzymano z optycznie czynnych 1,2-diamin, które poddano acylowaniu chlorooksooctanem etylu, a następnie otrzymane półprodukty tionowano...
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Modeling the Structure, Dynamics, and Transformations of Proteins with the UNRES Force Field
PublikacjaThe physics-based united-residue (UNRES) model of proteins ( www.unres.pl ) has been designed to carry out large-scale simulations of protein folding. The force field has been derived and parameterized based on the principles of statistical-mechanics, which makes it independent of structural databases and applicable to treat nonstandard situations such as, proteins that contain D-amino-acid residues. Powered by Langevin dynamics...
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A DSC and NMR-Relaxation study of the molecular mobility of water protons interacting with chemically modified starches
PublikacjaChanges in the mobility of water protons in the chemically modified starches (CMS)–water system are studied by differential scanning calorimetry and NMR relaxation. The amounts of unfrozen water at negative temperatures and additional (after gelation) unfrozen for CMS are lower than those for native starch. The proton spin–spin relaxation time T2 for CMS samples, conventionally attributed to the water fraction in starch granules,...
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Interval estimator for chlorine monitoring in drinking water distribution systems under uncertain system dynamics, inputs and state measurement errors
PublikacjaThe design of interval observer for estimation of unmeasured state variables for application to drinking water distribution systems is described in this paper. In particular, it considers the design of such observer for estimation of water quality described by free chlorine concentration. An interval observer is derived to produce robust interval bounds on the estimated water quality state variables. The stability and robustness...
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Dynamics of algae growth and nutrients in experimental enclosures culturing bighead carp and common carp: Phosphorus dynamics
PublikacjaThis is the third paper of the series about “Dynamics of algae growth and nutrients in experimental enclosures culturing bighead carp and common carp”. In this paper, phosphorus dynamics were investigated under the condition of culturing bighead carp and common carp with added fish food (nitrogen dynamics is discussed in the second paper because their behaviors are so different from each other). Nearly fifty days’ observation results...
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Novel analytical approach for real-time monitoring of volatile Maillard reaction products emitted from the sugar-amino acid model system using proton transfer reaction mass spectrometry
PublikacjaIn the presented research, volatile Maillard reaction products formation in the two sugar-amino acid model systems, namely glucoselysine and ribose-lysine model systems were investigated using proton transfer reaction mass spectrometry. Obtained data were supported by the reference method, i.e., UV/Vis spectrometry. A number of volatile organic compounds were selected based on the correlation of the effect of Maillard reaction...
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Molecular Umbrellas Modulate the Selective Toxicity of Polyene Macrolide Antifungals
PublikacjaAntifungal polyene macrolide antibiotics Amphotericin B (AmB) and Nystatin (NYS) were conjugated through the ω-amino acid linkers with diwalled “molecular umbrellas” composed of spermidine-linked deoxycholic or cholic acids. The presence of “umbrella” substituents modulated biological properties of the antibiotics, especially their selective toxicity. Some of the AmB-umbrella conjugates demonstrated antifungal in vitro activity...
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Water Behavior Near the Lipid Bilayer
PublikacjaIn this chapter, we focus on the dynamics of water molecules situated in the vicinity of a phospholipid bilayer. Using a molecular dynamics simulation method, we studied interactions between water and the bilayer and tracked trajectories of the water molecules. Based on the hypothesis that molecules trapped inside the bilayer make different motions than the ones which are either attached to the surface or move freely in the water...
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Adsorption onto zeolites: molecular perspective
Publikacja2D minerals are among key elements of advanced systems, but the need for understanding their interactions/reactions with materials and systems in which they are involved necessitates tracking their molecular and atomic monitoring. Zeolitic structures are microporous materials formed in the nature through volcanic activities or synthesis. Because of their outstanding physicochemical properties like cation exchange capacity and excellent...
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The influence of pressure drop on the working volume of a hydraulic motor
PublikacjaReliability and maintenance analysis of hydraulic positive machines basicly focused on the processes of their wear and failure. But in order to correctly assess the mechanical and volumetric efficiency of a hydraulic motor, both at the stage of development research or at the stage of control tests during its exploitation, the working volume of this motor must be correctly determined. Therefore this paper proposes a new method of...
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Transport deficiency is the molecular basis of Candida albicans resistance to antifungal oligopeptides
Publikacja(FMDP), an inhibitor of glucosamine-6-phosphate synthase, exhibited growth inhibitory activity against Candida albicans, with minimal inhibitory concentration values in the 0.05–50 mg/L range. Uptake by the peptide permeases was found to be the main factor limiting an anticandidal activity of these compounds. Di- and tripeptide containing FMDP (F2 and F3) were transported by Ptr2p/Ptr22p peptide transporters (PTR) and FMDP-containing...
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Synthesis and biological evaluation of novel analogues of batracylin with synthetic amino acids and adenosine: an unexpected effect on centromere segregation in tumor cells through a dual inhibition of topoisomerase IIa and Aurora B
PublikacjaIn the search for new anticancer agents we designed and synthesized batracylin derivatives with linking synthetic amino acid side chains of different lengths and adenosine. Unexpectedly, we have found that in water and the culture media adenosine–amino acid–BAT conjugates form supramolecular structures and this prevents these compounds from entering cells. Consequently, these compounds exerted no biological activity when tested...
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Solution of the dike-break problem using finite volume method and splitting technique
PublikacjaIn the paper the finite volume method (FVM) is presented for the solution of two-dimensional shallow water equations. These equations are frequently used to simulate the dam-break and dike-break induced flows. The applied numerical algorithm of FVM is based on the wave-propagation algorithm which ensures a stable solution and simultaneously minimizes the numerical errors. The dimensional decomposition according to the coordinate...
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Molecular dynamics study of amyloid formation of two Abl-SH3 domain peptides
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Investigation of Protein Folding by Coarse-Grained Molecular Dynamics with the UNRES Force Field
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Molecular dynamics insights into protein‐glycosaminoglycan systems from microsecond‐scale simulations
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Molecular Dynamics of Complexes of Atosiban with Neurohypophyseal Receptors in the Fully Hydrated Phospholipid Bilayer
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Nanomechanical Stability of Aβ Tetramers and Fibril-like Structures: Molecular Dynamics Simulations
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Structural Insights into σ1 Receptor Interactions with Opioid Ligands by Molecular Dynamics Simulations
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Molecular Dynamics study of short and medium range order in modified BGO glasses.
PublikacjaArtykuł przedstawia wyniki symulacji dynamiczno-molekularnychniemodyfikowanych i modyfikowanych szkieł BGO o różnych stechiometriach. Otrzymane wyniki dokładnie przedyskutowano pod kątem blisko- i średnio-zasięgowego uporządkowania atomów i porównano z innymi dostępnymi danymi literaturowymi.
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Comparative molecular dynamics simulations of amphotericin B-cholesterol/ergosterol membrane channels
PublikacjaBadania polegały na przeprowadzeniu porównawczej dynamiki molekularnej dla dwóch typów kanałów amfoterycyny B. Obie symulacje różniły się rodzajem sterolu (cholesterol lub ergosterol). Na podstawie wyników przeprowadzonych prac ustalono jakie elementy strukturalne badanych kanałów mogą być odpowiedzialne za selektywne działanie amfoterycyny B.
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Solvation of N-methylformamide by ethanol: a comparison of molecular dynamics calculations with the experimental data
PublikacjaWykonano obliczenia metodami dynamiki molekularnej dla tytułowego układu. Rezultaty porównano z uzyskanymi wcześniej wynikami pomiarów termodynamicznych oraz wnioskami z nich wyciągniętymi.
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Comparative molecular modelling of biologically active sterols
PublikacjaMembrane sterols are targets for a clinically important antifungal agent – amphotericin B. The relatively specific antifungal action of the drug is based on a stronger interaction of amphotericin B with fungal ergosterol than with mammalian cholesterol. Conformational space occupied by six sterols has been defined using the molecular dynamics method to establish if the conformational features correspond to the preferential interaction...
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An evaluation of sucrose as a possible contaminant in e-liquids for electronic cigarettes by hydrophilic interaction liquid chromatography–tandem mass spectrometry
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Five years of innovations in development of glow discharges generated in contact with liquids for spectrochemical elemental analysis by optical emission spectrometry
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Chromogenic Substrates of Bovine β-Trypsin: The Influence of an Amino Acid Residue in P1 Position on Their Interaction with the Enzyme
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Exploring Alkyl Ester Salts of L-Amino Acid Derivatives of Ibuprofen: Physicochemical Characterization and Transdermal Potential
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Performance tuning of chitosan-based membranes by protonated 2-Pyrrolidone-5-carboxylic acid-sulfolane DES for effective water/ethanol separation by pervaporation
PublikacjaToday, the applicability of deep eutectic solvents (DES) in various fields, including membrane science and technology, is extensively investigated. In pioneering works, we have implemented different DES as a component of chitosan (CS)-based flat membranes for pervaporation (PV) separation. Herein, we present a new protonated (by sulphuric acid) 2-Pyrrolidone-5-carboxylic acid: sulfolane DES, as a green additive for its chemical...
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On the reaction of bis(phosphothioyl)disulfanes with hydroxamic acids, part I: Ionic versus radical reaction pathways
PublikacjaReaktywność disulfanów bisfosforotiowych jest mało poznana. Wiadomo, że wykazują one aktywność pestycydową związaną z inhibicją acetylocholinesterazy. Z kolei, kwasy hydroksamowe stosuje się jako efektywne środki do detoksykacji trucizn fosforoorganicznych. Zbadano reakcje soli kwasów benzohydroksamowych z elektrofilowymi disulfanami bisfosfonotiowymi. Badania prowadzono z użyciem disulfanów bisfosforo-, bisfosfono- i bisfosfinotiowych....
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Mixed ionic polaron transport and rapid crystallization in (Bi, Pb)-Sr-Ca-Cu-O glass.
PublikacjaPrzedstawiono rezultaty pomiarów zmiennoprądowego przewodnictwa elektrycznego w szkłach (Bi,Pb)-Sr-Ca-Cu-O. Zaobserwowano dwa mechanizmy przewodnictwa.Zaproponowano hopping małych polaronów i dyfuzję jonów Cu(I) jako mechanizmy przewodnictwa.
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Determination of the theoretical and actual working volume of a hydraulic motor
PublikacjaA new methodology of determination of the theoretical and actual working volume of a hydraulic motor based on the characteristics of the delivered flow rate into hydraulic motor vs. the rotational speed at a constant pressure drop in the working chambers is described in this paper. A new method of describing the delivered flow rate into a motor per one shaft revolution as a nonlinear function of the pressure drop in the motor working...
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Molecular mobility of water protons under interaction with chemically modified starches. DSC and HMR-relaxation investigations
PublikacjaThe change of water protons mobility in the system chemically modified starches – water were investigated by DSC and NMR-relaxation methods. The amount of unfrozen water at subzero temperature as well as additional unfrozen water which appears after gelatinization have lower values for chemically modified starches in comparison with the native starch. The proton spin-spin relaxation time Т2 for chemically modified starch samples,...
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The usefulness of ascorbic acid degradation to analyze the effectiveness of water filtration in household water filter jugs
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Water Resources Management - Winter Semester 2021-2022
Kursy OnlineWater Resources Management as defined for purpose of this course includes both water use and water excess management. The fundamental water resources engineering processes are the hydrologic processes and the hydraulic processes. The common threads that relate to the explanation of these processes are the fundamentals of fluid mechanics. The hydrologic processes include rainfall, evaporation, infiltration, rainfall-runoff and routing,...
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Studies of the Interaction Dynamics in Albumin-Chondroitin Sulfate Systems by Recurrence Method
PublikacjaThe physicochemical basis of lubrication of articular cartilage is still not fully understood. However, the synergy between components of the synovial fluid can be a crucial factor that could explain this phenomenon. This work presents a nonlinear data analysis technique named the recurrence method, applied to the system involving two components of synovial fluid: albumin and chondroitin sulfate (CS) immersed in a water environment....