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Wyniki wyszukiwania dla: SODIUM DODECYL SULFATE SODIUM 1-ALKYLSULFONATES CRITICAL MICELLE CONCENTRATION MICELLAR AGGREGATION NUMBER THERMODYNAMIC PARAMETERS FLUORESCENCE SPECTROSCOPY CONDUCTIVITY MOLECULAR DYNAMICS
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Structure determination of UL49.5 transmembrane protein from bovine herpesvirus 1 by NMR spectroscopy and molecular dynamics
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Thermodynamics of aggregation of 1-methyl-3-tetradecylimidazolium chloride in an aqueous solution
PublikacjaZbadano zależność agregacji chlorku 1-metylo-3-tetradecyloimidazoliowego w środowisku wodnym od temperatury. Wyznaczono krytyczne stężenie agregacji (CAC) oraz stopień jonizacji metodą pomiaru przewodnictwa właściwego. Otrzymane wyniki wykorzystano do predykcji parametrów termodynamicznych - entalpii swobodnej, entalpii i entropii, stosując phase separation model. Wykazano, że krzywa zależności CAC od temperatury jest U-kształtna...
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The influence of reactions conditions on aggregation of dyes used in biochemistry
PublikacjaSelf-association of dyes and related substances is a very important phenomenon in many fields of applied chemistry. It is also fundamental model reaction of many kinds of molecular interactions such as the micelle formation of amphiphilic substances and the binding of small organic molecules to macromolecules. In spite of many studies concerning the dimerization equilibria of dyes and related substances, the mechanism seems not...
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SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
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Molecular dynamics studies of polyurethane nanocomposite hydrogels
PublikacjaPolyurethane PEO-based hydrogels have a broad range of biomedical applicability. They are attractive for drug-controlled delivery systems, surgical implants and wound healing dressings. In this study, a PEO based polyurethane hydrogels containing Cloisite R 30B, an organically modified clay mineral, was synthesized. Structure of nanocomposite hydrogels was determined using XRD technique. Its molecular dynamics was studied by means...
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The effect of chitosan concentration and molecular weight on endotoxin content
Dane BadawczeThe dataset includes results to determine the effect of chitosan concentration and molecular weight on endotoxin content as well as the effect of purification methods. The endotoxin concentration was determined using the PyroGene Recombinant Factor C Endpoint Fluorescent Assay. Chitosan 0.6% in 0.1M glycolic acid from Chemat LMW, MMW, and HMW were used...
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Inverse Sodium Hydride: A Theoretical Study
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Esterification of starch with sodium selenite and selenate
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Jacek Tomków dr hab. inż.
OsobyWykształcenie:1. 2018 r.Doktor inżynier - Politechnika Gdańska, Wydział Mechaniczny, Inżynieria Materiałowa,rozprawa doktorska: Wpływ warunków spawania pod wodą na skłonność do tworzenia pęknięć zimnych w stalach o podwyższonej wytrzymałości 2. 2012 r.Magister inżynier - Politechnika Gdańska, Wydział Mechaniczny, Mechanika i Budowa Maszyn, specjalność: Technologia Maszyn i Komputerowe Wspomaganie Produkcji,praca magisterska: Badania...
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Molecular Design Using Selected Concentration Effects in Optically Activated Fluorescent Matrices
PublikacjaMolecular physics plays a pivotal role in various fields, including medicine, pharmaceuticals, and broader industrial applications. This study aims to enhance the methods for producing specific optically active materials with distinct spectroscopic properties at the molecular level, which are crucial for these sectors, while prioritizing human safety in both production and application. Forensic science, a significant socio-economic...
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Characterization of metabolites in different kiwifruit varieties by NMR and fluorescence spectroscopy
PublikacjaIt is known from our previous studies that kiwifruits, which are used in common human diet, have preventive properties of coronary artery disease. This study describes a combination of 1H NMR spectroscopy, multivariate data analyses and fluorescence measurements in differentiating of some kiwifruit varieties, their quenching and antioxidant properties. A total of 41 metabolites were identified by comparing with literature data...
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Method to determine the critical concentration Rayleigh number in isothermal passive membrane transport processes
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The Drop-in-Drop Encapsulation in Chitosan and Sodium Alginate as a Method of Prolonging the Quality of Linseed Oil
PublikacjaNowadays, the encapsulation of sensitive products by various techniques has become popular as a promising preservation method. In particular, this applies to oils with a high content of unsaturated fatty acids and a high susceptibility to deterioration. This work presents the possibility of using a chitosan and sodium alginate in the form of a hydrogel membrane to protect food ingredients such as linseed oil, which is stored in...
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The Effect of Different Levels of Sodium Nitrate on the Physicochemical Parameters and Nutritional Value of Traditionally Produced Fermented Loins
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Comparative molecular dynamics study of dimeric and monomeric forms of HIV-1 protease in ligand bound and unbound state
PublikacjaHuman immunodeficiency virus type 1 protease (HIV-1 PR) is a viral-encoded enzyme that forms a homodimer. HIV-1 PR is essential for replication and assembly of the virus and inactivation of HIV-1 PR enzyme causes production of immature, noninfectious viral particles and thus HIV-1 PR is an attractive target in anti-AIDS drug design. In our current work, we performed molecular dynamics (MD) calculations (500 ns) for two different...
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Changes of Conformation in Albumin with Temperature by Molecular Dynamics Simulations
PublikacjaThis work presents the analysis of the conformation of albumin in the temperature range of 300K – 312K, i.e., in the physiological range. Using molecular dynamics simulations, we calculate values of the backbone and dihedral angles for this molecule. We analyze the global dynamic properties of albumin treated as a chain. In this range of temperature, we study parameters of the molecule and the conformational entropy derived from...
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Enhanced acceptor concentration, proton conductivity, and hydration in multicomponent rare‐earth ortho‐niobates
PublikacjaThe structural properties of (La0.2Nd0.2Sm0.2Gd0.2Eu0.2)1−xCaxNbO4−δ (x = 0–0.05) series have been studied by X-ray powder diffraction at room temperature. The thermal properties were investigated using thermogravimetry, from which the concentration of proton defects was determined. Additionally, dilatometry studies were carried out, from which the thermal expansion coefficients and the phase transition temperature between low-...
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Interatomic potential suitable for the modeling of penta-graphene: Molecular statics/molecular dynamics studies
PublikacjaWe test the potentials available for elemental carbon, with the scope to choose the potential suitable for the modeling of penta-graphene, the latest two dimensional carbon allotrope. By using molecular statics and molecular dynamics simulations we show that there is only one potential e namely the Tersoff-type potential proposed by Erhart and Albe in 2005 e which is able to correctly describe all the important features of penta-graphene....
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Attenuation of Hyperglycemia in Diabetic Rats Assisted by Immobilized Probiotic in Sodium Alginate
PublikacjaDiabetes mellitus type 2 (DM2) is the most common chronic disease worldwide, characterized mainly by increased glucose concentration in the blood and affecting several organs’ functionality. The daily consumption of probiotic bacteria can help control diabetes and reduce the damage caused. Cell immobilization techniques are a powerful tool that provides physical cell protection to such probiotic bacteria against gastrointestinal...
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Cross-linking of sodium caseinate-structured emulsion with transglutaminase alters postprandial metabolic and appetite responses in healthy young individuals
PublikacjaThe physico-chemical and interfacial properties of fat emulsions influence lipid digestion and may affect postprandial responses. The aim of the present study was to determine the effects of the modification of the interfacial layer of a fat emulsion by cross-linking on postprandial metabolic and appetite responses. A total of fifteen healthy individuals (26·5 (sem 6·9) years and BMI 21·9 (sem 2·0) kg/m2) participated in a cross-over...
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Which casein in sodium caseinate is most resistant to in vitro digestion? Effect of emulsification and enzymatic structuring
PublikacjaWe investigated the resistance of individual constituent casein epitopes (αS1-, αS2-, β- and κ-CN) in food-grademilk protein sodium caseinate (NaCN) to simulated human gastro-duodenal digestion. The influence of NaCNadsorption to the surface of oil-in-water emulsion droplets and the effect of crosslinking of the protein withenzyme transglutaminase (TG) on the proteolysis were studied by indirect ELISA. TG crosslinking renderedfragments...
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Non-Typical Fluorescence Effects and Biological Activity in Selected 1,3,4-thiadiazole Derivatives: Spectroscopic and Theoretical Studies on Substituent, Molecular Aggregation, and pH Effects
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Activated sodium percarbonate-ozone (SPC/O3) hybrid hydrodynamic cavitation system for advanced oxidation processes (AOPs) of 1,4-dioxane in water
PublikacjaHydrodynamic cavitation (HC) was employed to activate sodium percarbonate (SPC) and ozone (O3) to degrade recalcitrant 1,4-dioxane. The degradation efficiency > 99 % with a rate constant of 4.04 × 10−2 min−1 was achieved in 120 min under the optimal conditions of cavitation number (Cv) 0.27, pH 5, molar ratio of oxidant to pollutant (rox) 8, ozone dose of 0.86 g h−1 under 25 ± 2 °C with initial concentration of 1,4-dioxane 100...
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Photofragmentation of tetrahydrofuran molecules in the vacuum-ultraviolet region via superexcited states studied by fluorescence spectroscopy
PublikacjaPhotofragmentation of tetrahydrofuran molecules in the vacuum-ultraviolet region, producing excited atomic and molecular fragments, has been studied over the energy range 14-68 eV using photon-induced fluorescence spectroscopy. Excited hydrogen atoms H(n), n = 3-11, have been detected by observation of the Hα to Hı lines of the Balmer series. The diatomic CH(A2Δ), CH(B2Σ-) and C2(d3Πg) fragments, which are excited to low vibrational...
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Molecular dynamics simulations of the growth of poly (chloro-para-xylylene) films.
PublikacjaParylene C, poly(chloro-para-xylylene) is the most widely used member of the parylene family due to its excellent chemical and physical properties. In this work we analyzed the formation of the parylene C film using molecular mechanics and molecular dynamics methods. A five unit chain is necessary to create a stable hydrophobic cluster and to adhere to a covered surface. Two scenarios were deemed to take place. The obtained results...
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Formation of Protein Networks between Mucins: Molecular Dynamics Study Based on the Interaction Energy of the System
PublikacjaMolecular dynamics simulations have been performed for a model aqueous solution of mucin. As mucin is a central part of lubricin, a key component of synovial fluid, we investigate its ability to form cross-linked networks. Such network formation could be of major importance for the viscoelastic properties of the soft-matter system and crucial for understanding the lubrication mechanism in articular cartilage. Thus,the inter- and...
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Conformational studies of vasopressin and mesotocin using NMR spectroscopy and molecular modelling methods. Part II: studies in the SDS micelle
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Albumin–Hyaluronan Interactions: Influence of Ionic Composition Probed by Molecular Dynamics
PublikacjaThe lubrication mechanism in synovial fluid and joints is not yet fully understood. Nevertheless, intermolecular interactions between various neutral and ionic species including large macromolecular systems and simple inorganic ions are the key to understanding the excellent lubrication performance. An important tool for characterizing the intermolecular forces and their structural consequences is molecular dynamics. Albumin...
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N-doped graphene quantum dot-decorated MOF-derived yolk-shell ZnO/NiO hybrids to boost lithium and sodium ion battery performance
PublikacjaSurface engineering at the nanoscale to obtain robust interface between metal oxides and quantum dots is essential for improving the performance and stability of battery materials. Herein, we designed and prepared novel N-doped graphene quantum dot-modified ZnO/NiO anode materials with a well-defined yolk-shell structure for lithium and sodium-ion batteries. NG QDs were assembled on the ZnO/NiO microspheres using three different...
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Identification of 1H‐indene‐(1, 3, 5, 6)‐tetrol derivatives as potent pancreatic lipase inhibitors using molecular docking and molecular dynamics approach
PublikacjaPancreatic lipase is a potential therapeutic target to treat diet-induced obesity in humans, as obesity-related diseases continue to be a global problem. Despite intensive research on finding potential inhibitors, very few compounds have been introduced to clinical studies. In this work, new chemical scaffold 1H-indene-(1,3,5,6)-tetrol was proposed using knowledge-based approach, and 36 inhibitors were derived by modifying its...
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Adsorption behavior and corrosion inhibitive characteristics of newly synthesized cyano-benzylidene xanthenes on copper/sodium hydroxide interface: Electrochemical, X-ray photoelectron spectroscopy and theoretical studies
PublikacjaElegant process for synthesis of 3-(7H-dibenzo[c,h]xanthen-7-yl)benzaldehyde (3), as new starting material to create a set of novel xanthene analogues, 2-(3-(7H-dibenzo[c,h]xanthen-7-yl)benzylidene)malononitrile (4), 3-(3-(7H-dibenzo[c,h]xanthen-7-yl)phenyl)-2-cyanoacrylic acid (5), and Ethyl-3-(3-(7H-dibenzo[c,h]xanthen-7-yl)phenyl)-2-cyanoacrylate (6), was achieved starting with available materials under mild conditions. Various...
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B-podand complexes with sodium ions: the reaction heats and PM5 semiempirical calculation
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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.
PublikacjaBadano 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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Mechanism of Binding of Antifungal Antibiotic Amphotericin B to Lipid Membranes: An Insight from Combined Single-Membrane Imaging, Microspectroscopy, and Molecular Dynamics
PublikacjaAmphotericin B is a lifesaving polyene antibiotic used in the treatment of systemic mycoses. Unfortunately, the pharmacological applicability of this drug is limited because of its severe toxic side effects. At the same time, the lack of a well-defined mechanism of selectivity hampers the efforts to rationally design safer derivatives. As the drug primarily targets the biomembranes of both fungi and humans, new insights into the...
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Combined analysis of whole human blood parameters by Raman spectroscopy and spectral-domain low-coherence interferometry
PublikacjaIn this article the simultaneous investigation of blood parameters by complementary optical methods, Raman spectroscopy and spectral-domain low-coherence interferometry, is presented. Thus, the mutual relationship between chemical and physical properties may be investigated, because low-coherence interferometry measures optical properties of the investigated object, while Raman spectroscopy gives information about its molecular...
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Secondary emission influenced fluorescence decay of a homogeneous fluorophore solution
PublikacjaAn analytical expression is found allowing the calculation of the secondary emission influenced fluorescence decay of a homogeneous fluorophore solution. Before starting the calculation one has to know the shape of the primary fluorescence decay of the fluorophore and the value of the parameter kappa denoting the ratio of the secondary to primary steady-state fluorescence intensities. The method elaborated by Budo and Ketskemety...
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Hydration phase diagram for sodium cobalt oxide Na0.3CoO2·yH2O
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Mechanism of nitromethane liquid membrane oscillator containing sodium oleate
PublikacjaBadano osylacyjne zachowanie oscylatora z anionowym surfaktantem na poziomie molekularnym. Zastosowano przybliżenie oparte na zasadach kinektyki chemicznej. Membranę ciekłą stanowił nitrometan z 2,2' bipirydyną. Faza wodna domowa zawierała oleinian sodu i butanol, a faza wodna akceptora chlorek sodu. Ustalono, że oscylacje zachodzą na granicy fazy akceptorowej i membrany ciekłej. Zaproponowano 3-etapowy mechanizm oscylacji i potwierdzono...
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NMR dispersion studies of poly(ethylene oxide)/sodium montmorillonitenanocomposites
PublikacjaPraca prezentuje wyniki badań dotyczące struktury nanokompozytów opartych na matrycy poli(tlenku etylenu) zawierającej montmorylonit sodowy. Układy zawierające PEO/MMT scharakteryzowano metodami NMR (Fast Field Cycling NMR), DSC oraz XRD.
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Rheological properties of emulsion stabilized by acylglycerol emulsifiersmodified with sodium carboxylates.
PublikacjaOtrzymano modelowe emulsje stabilizowane emulgatorami acyloglicerolowymi modyfikowanymi karboksylanami sodu. Sporządzono wykresy fazowe i wyznaczono właściwości reologiczne układów. Podano równania zależności lepkości emulsji od udziału fazy zdyspergowanej.
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Hydration phase diagram for sodium cobalt oxide NaxCoO2*yH2O
PublikacjaPrzedstawiony został diagram fazowy uwodnionego, sodowo kobaltowego związku tlenkowego Na0.3CoO2*yH2O. Diagram powstał w oparciu o zależność stopnia uwodnienia (y) od wilgotności względnej w temperaturze pokojowej. Zaobserwowano trzy fazy: y = 0, 0.6 i 0.13. Zauważono histerezę przy zamianie kierunku procesu uwadniania.
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Utilizing pulse dynamics for non-invasive Raman spectroscopy of blood analytes
PublikacjaNon-invasive measurement methods offer great benefits in the field of medical diagnostics with molecular-specific techniques such as Raman spectroscopy which is increasingly being used for quantitative measurements of tissue biochemistry in vivo. However, some important challenges still remain for label-free optical spectroscopy to be incorporated into the clinical laboratory for routine testing. In particular, non-analyte-specific...
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Formation of chlorinated breakdown products during degradation of sunscreen agent, 2-ethylhexyl-4-methoxycinnamate in the presence of sodium hypochlorite
PublikacjaIn this study, a new degradation path of sunscreen active ingredient, 2-ethylhexyl-4-methoxycinnamate (EHMC) and 4-methoxycinnamic acid (MCA) in the presence of sodium hypochlorite (NaOCl), was discussed. The reaction products were detected using gas chromatography–mass spectrometry (GC-MS). Since HOCl treatment leads to more polar products than EHMC, application of polar extracting agents, dichloromethane and ethyl acetate/n-hexane...
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FTIR, Raman spectroscopy and HT-XRD in compatibility study between naproxen and excipients
PublikacjaDetection 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...
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Effect of sodium acetate on citric acid production from glucose by Yarrowia lipolytica
PublikacjaZbadano wpływ octanu sodu na produkcję kwasu cytrynowego z glukozy w hodowli wgłębnej przez nie utylizującego octanu mutanta (oct-) Yarrowia lipolytica A-101.1.31. Octan będący ko-substratem glukozy w pożywce zwiększał produktywność i plon kwasu cytrynowego w ciągu pierwszych 24 godzin procesu. Największy pozytywny wpływ na biosyntezę kwasu cytrynowego przez Y. lipolytica A-101.1.31 miał dodatek 2g/L octanu sodu (przy zbadanych...
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Anion–water interactions of weakly hydrated anions: molecular dynamics simulations of aqueous NaBF4 and NaPF6
PublikacjaIn aqueous ionic solutions, both the structure and the dynamics of water are altered dramatically with respect to the pure solvent. The emergence of novel experimental techniques makes these changes accessible to detailed investigations. At the same time, computational studies deliver unique possibilities for the interpretation of the experimental data at the molecular level. Here, using molecular dynamics simulations, we demonstrate...
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Parameters
Czasopisma -
Hyaluronan-Chondroitin Sulfate Anomalous Crosslinking Due to Temperature Changes
PublikacjaGlycosaminoglycans are a wide class of biopolymers showing great lubricating properties due to their structure and high affinity to water. Two of them, hyaluronic acid and chondroitin sulfate, play an important role in articular cartilage lubrication. In this work, we present results of the all-atom molecular dynamics simulations of both molecules placed in water-based solution. To mimic changes of the physiological conditions,...
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Functionalization of graphene oxide coatings with phosphorus atoms and their corrosion resistance in sodium chloride environment
PublikacjaIn this work, we compared corrosion resistance of graphene oxide, and phosphorus functionalized reduced graphene oxide coatings obtained as a result of electrophoretic deposition on the copper substrate. Doping graphene oxide with phosphorus atoms was performed by a hydrothermal method in the presence of different amounts of phosphoric acid. Structural studies confirmed the insertion of phosphorus atoms into the graphene oxide...
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Arginine-, d-arginine-vasopressin, and their inverso analogues in micellar and liposomic models of cell membrane: CD, NMR, and molecular dynamics studies
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