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Wyniki wyszukiwania dla: protein-ligand interactions
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<i>N,N</i>'-diphenylthiourea acetone monosolvate
PublikacjaIn the title compound, C13H12N2S·C3H6O, the phenyl rings of the thiourea molecule are in syn and anti positions in relation to the C=S bond. Two molecules are connected by N-HS=C hydrogen bonds into a centrosymmetric dimer. An additional N-HO=C hydrogen bond to the acetone solvent molecule and some weak C-H interactions reinforce the crystal structure.
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CENTRAL-FORCE DECOMPOSITION OF THE TERSOFF POTENTIAL
PublikacjaCentral forces play important role in the analysis of results obtained with particle simulation methods, since they allow evaluating stress fields. In this work we derive expressions for a central-force decompositon of the Tersoff potential, which is often used to describe interatomic interactions in covalently bonded materials. We simplify the obtained expressions and discuss their properties.
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Rengel Cane Sia Doctoral Candidate
OsobyI'm Rengel, born and raised in the Philippines. I joined the Gdansk University of Technology in October 2019 as a Maria Skłodowska-Curie early-stage researcher. Calculating the Photophysics of molecular logic sensors for the early detection of atherosclerosis - a precursor to the world's leading causes of death. I'm a professional bass player. I play music to relieve stress and express creativity. I also like reading fantasy...
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Pounding between Inelastic Three-Storey Buildings under Seismic Excitations
PublikacjaStructural interactions between adjacent, insufficiently separated buildings have been repeatedly observed during damaging ground motions. This phenomenon, known as the structural pounding, may result in substantial damage or even total collapse of structures. The aim of the present paper is to show the results of the nonlinear numerical analysis focused on pounding between inelastic three-storey buildings under seismic excitations....
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New uranium(vi) and isothiouronium complexes: synthesis, crystal structure, spectroscopic characterization and a DFT study
PublikacjaThe crystal structures of S,S′-2,5-dimethylbenzene-1,4-diylbis(methylisothiouronium) diacetate (1_ac), S,S′-2,5-dimethylbenzene-1,4-diylbis(methylisothiouronium) dichloride (1_Cl), 1_U complex, S,S′-naphthalene-1,4-diylbis(methylisothiouronium) dichloride (2_Cl), and 2_U complex were determined for the first time. The supramolecular structures of the compounds obtained are mainly based on hydrogen bonding and ionic interactions...
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Molecular level interpretation of excess infrared spectroscopy
PublikacjaInfrared (IR) spectroscopy is an invaluable tool in studying intermolecular interactions in solvent mixtures. The deviation of the IR spectrum of a mixture from the spectra of its pure components is a sensitive measure of the non-ideality of solutions and the modulation of intermolecular interactions introduced by mutual influence of the components. Excess IR spectroscopy, based on the established notion of excess thermodynamic...
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SDGs implementation, their synergies, and trade-offs in EU countries – Sensitivity analysis-based approach
PublikacjaSustainable development is one of the most urgent challenges facing humanity. Its basic principle is to improve people’s well-being and maintain it over time. In 2015, the United Nations approved 17 sustainable development goals (SDGs) to ensure a better and sustainable future for all, balancing economic, social and environmental development. SDGs create an ‘indivisible whole’; thus, examining their interactions is crucial. Our...
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The Third Sector in the Universities’ Third Mission
PublikacjaThe interactions between the today’s university and its environment, as part of the university’s social responsibility, have been subject to many scientific papers. Their authors typically focus on interdependencies between universities, the state and the market. What is lacking are publications related to the interactions between universities and third sector organisations, and more broadly – a civil society, that may play an...
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Modelling of Curvature of the Railway Track Geometrical Layout Using Particle Swarm Optimization
PublikacjaA method of railway track geometrical layout design, based on application of cubic C-Bezier curves for describing the layout curvature is presented in the article. The control points of a cubic C-Bezier curve are obtained in an optimization process carried out using Particle Swarm Optimization algorithm. The optimization criteria are based on the evaluation of the dynamic interactions and satisfaction of geometrical design requirements.
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Dehydration converts DsbG crystal diffraction from low to high resolution
PublikacjaDiffraction quality crystals are essential for crystallographic studies of protein structure, and the production of poorly diffracting crystals is often regarded as a dead end in the process. Here we show a dramatic improvement of poorly diffracting DsbG crystals allowing high-resolution diffraction data measurement. Before dehydration, the crystals are fragile and the diffraction pattern is streaky, extending to 10 Å resolution....
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New PCR test for detection of Candida glabrata based on the molecular target chosen by the RAPD technique
PublikacjaRapid, reliable diagnosis is a necessary condition for the successful treatment of infections. Such diagnostic assays are continually being developed. #e paper presents a method for selecting the molecular target for PCR-based diagnostics based on the comparison of RAPD patterns. A sequence encoding Candida glabrata CBS138 hypothetical protein was selected. The limit of detection for PCR and real-time PCR reactions with DNA extracted...
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Mono- and polynuclear Co(II) silanethiolates with aliphatic diamines
PublikacjaFour Co(II) complexes, [Co{SSi(OtBu)3}2(dmpda)] 1, [Co{SSi(OtBu)3}2(bda)2]n2 [Co{SSi(OtBu)3}2(pda)2]n3 and [Co{SSi(OtBu)3}2(hda)2]n4 [dmpda = 3-(dimethylamino)-1-propylamine; bda = 1.4-butanediamine; pda = 1.5-pentanediamine; had = 1.6-hexanediamine] have been synthesized and characterized using X-ray diffraction. Complex 1 is mononuclear and contains Co(II) coordinated by dmpda molecule in chelating mode, whereas compounds 3 and...
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Corrosion mechanisms in columns for atmospheric distillation of crude oil
PublikacjaThe paper presents the most common corrosion processes occurring in the columns for atmospheric distillation of crude oil. It describes the mechanisms leading to formation of the chemical compounds, which contribute to corrosion phenomena. The main technological factors influencing corrosion processes have been indicated. The paper also presents the interactions between particular corrosion mechanisms resulting in acceleration...
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Fluctuation-Enhanced Sensing
PublikacjaFluctuation-enhanced sensing (FES) is an exciting and relatively new research field that promises to extend the range of information that can be extracted from a single sensor. In FES, the stochastic fluctuations of the sensor signal, rather than its average value, are recorded and analyzed. Typical components of such fluctuations are due to interactions at the microscopic level. Proper statistical analysis provides optimum sensory...
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Edible Lepidoptera as human foods – a comprehensive review
PublikacjaAs the global population continues to grow, traditional protein sources like meat and fish are becoming increasingly unsustainable due to their environmental impact. Edible insects, on the other hand, are highly nutritious, require minimal resources to produce, and emit significantly fewer greenhouse gases than traditional livestock. Lepidoptera, one of the most diverse insect orders, contains some popular edible species that have...
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Two bacterial small heat shock proteins, IbpA and IbpB, form a functional heterodimer
PublikacjaSmall heat shock proteins (sHsps) are a conserved class of ATP-independent chaperones which in stress conditions bind to unfolded protein substrates and prevent their irreversible aggregation. Substrates trapped in sHsps-containing aggregates are efficiently refolded into native structures by ATP-dependent Hsp70 and Hsp100 chaperones. Most γ-proteobacteria possess a single sHsp (IbpA), while in a subset of Enterobacterales, as...
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Alphitobius diaperinus larvae (lesser mealworm) as human food – An approval of the European Commission – A critical review
PublikacjaDue to the increasing threat of climate change and the need for sustainable food sources, human consumption of edible insects or entomophagy has gained considerable attention globally. The larvae of Alphitobius diaperinus Panzer (Coleoptera: Tenebrionidae), also known as the lesser mealworm, have been identified as a promising candidate for mass-rearing as a food source based the on evaluation on several aspects such as the production...
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CYP3A4 overexpression enhances apoptosis induced by anticancer agent imidazoacridinone C-1311, but does not change the metabolism of C-1311 in CHO cells
PublikacjaWe examine whether CYP3A4 overexpression influences the rate and pattern of antitumor imidazoacridinone C-1311 metabolism, in relation to the impact of this overexpression on cell cycle progression and final cellular response of CHO cells following C-1311 treatment. Methods: Three CHO cell lines: CHO-WT, wild type, CHO-HR, overexpressing cytochrome P450 reductase (CPR) and CHO-HR-3A4, coexpressing CPR and CYP3A4 were applied....
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Sabina Szymczak dr inż.
OsobySabina Szymczak jest adiunktem badawczo-dydaktycznym w Katedrze Statystyki i Ekonometrii. Stopień doktora w dyscyplinie Ekonomia uzyskała na Wydziale Zarządzania i Ekonomii Politechniki Gdańskiej. Ukończyła studia magisterskie na kierunku Matematyka oraz inżynierskie na kierunku Fizyka Techniczna (spec. Informatyka Stosowana) na Politechnice Gdańskiej. Jej zainteresowania naukowe dotyczą globalnych łańcuchów wartości (GVC), a w...
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Waldenstrom macroglobulinemia - Female, 50 - Tissue image [11290630017294351]
Dane BadawczeThis is the histopathological image of HEMATOPOIETIC AND RETICULOENDOTHELIAL SYSTEMS tissue sample obtained in Medical University Gdańsk and deposited in ZMDL-GUMED. The sample image was taken using: Pannoramic 250 3DHistech slide scanner (20x magnification) and saved to DICOM format.
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Monoclonal gammopathy of undetermined significance, NOS - Male, 69 - Tissue image [11290630017297221]
Dane BadawczeThis is the histopathological image of HEMATOPOIETIC AND RETICULOENDOTHELIAL SYSTEMS tissue sample obtained in Medical University Gdańsk and deposited in ZMDL-GUMED. The sample image was taken using: Pannoramic 250 3DHistech slide scanner (20x magnification) and saved to DICOM format.
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Waldenstrom macroglobulinemia - Female, 50 - Tissue image [11290630017292111]
Dane BadawczeThis is the histopathological image of HEMATOPOIETIC AND RETICULOENDOTHELIAL SYSTEMS tissue sample obtained in Medical University Gdańsk and deposited in ZMDL-GUMED. The sample image was taken using: Pannoramic 250 3DHistech slide scanner (20x magnification) and saved to DICOM format.
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Waldenstrom macroglobulinemia - Female, 50 - Tissue image [3300730069457891]
Dane BadawczeThis is the histopathological image of HEMATOPOIETIC AND RETICULOENDOTHELIAL SYSTEMS tissue sample obtained in Medical University Gdańsk and deposited in ZMDL-GUMED. The sample image was taken using: Pannoramic 250 3DHistech slide scanner (20x magnification) and saved to DICOM format.
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Monoclonal gammopathy of undetermined significance, NOS - Male, 69 - Tissue image [11290630017293471]
Dane BadawczeThis is the histopathological image of HEMATOPOIETIC AND RETICULOENDOTHELIAL SYSTEMS tissue sample obtained in Medical University Gdańsk and deposited in ZMDL-GUMED. The sample image was taken using: Pannoramic 250 3DHistech slide scanner (20x magnification) and saved to DICOM format.
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Waldenstrom macroglobulinemia - Female, 50 - Tissue image [11290630017296721]
Dane BadawczeThis is the histopathological image of HEMATOPOIETIC AND RETICULOENDOTHELIAL SYSTEMS tissue sample obtained in Medical University Gdańsk and deposited in ZMDL-GUMED. The sample image was taken using: Pannoramic 250 3DHistech slide scanner (20x magnification) and saved to DICOM format.
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Waldenstrom macroglobulinemia - Female, 50 - Tissue image [11290630017294051]
Dane BadawczeThis is the histopathological image of HEMATOPOIETIC AND RETICULOENDOTHELIAL SYSTEMS tissue sample obtained in Medical University Gdańsk and deposited in ZMDL-GUMED. The sample image was taken using: Pannoramic 250 3DHistech slide scanner (20x magnification) and saved to DICOM format.
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Waldenstrom macroglobulinemia - Female, 50 - Tissue image [11290630017297561]
Dane BadawczeThis is the histopathological image of HEMATOPOIETIC AND RETICULOENDOTHELIAL SYSTEMS tissue sample obtained in Medical University Gdańsk and deposited in ZMDL-GUMED. The sample image was taken using: Pannoramic 250 3DHistech slide scanner (20x magnification) and saved to DICOM format.
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Waldenstrom macroglobulinemia - Female, 50 - Tissue image [11290630017293021]
Dane BadawczeThis is the histopathological image of HEMATOPOIETIC AND RETICULOENDOTHELIAL SYSTEMS tissue sample obtained in Medical University Gdańsk and deposited in ZMDL-GUMED. The sample image was taken using: Pannoramic 250 3DHistech slide scanner (20x magnification) and saved to DICOM format.
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Monoclonal gammopathy of undetermined significance, NOS - Male, 69 - Tissue image [11290630017302451]
Dane BadawczeThis is the histopathological image of HEMATOPOIETIC AND RETICULOENDOTHELIAL SYSTEMS tissue sample obtained in Medical University Gdańsk and deposited in ZMDL-GUMED. The sample image was taken using: Pannoramic 250 3DHistech slide scanner (20x magnification) and saved to DICOM format.
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Waldenstrom macroglobulinemia - Female, 50 - Tissue image [11290630017291451]
Dane BadawczeThis is the histopathological image of HEMATOPOIETIC AND RETICULOENDOTHELIAL SYSTEMS tissue sample obtained in Medical University Gdańsk and deposited in ZMDL-GUMED. The sample image was taken using: Pannoramic 250 3DHistech slide scanner (20x magnification) and saved to DICOM format.
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10-Methyl- and 9,10-dimethyl acridinium methyl sulfate
PublikacjaThe title compounds, C(14)H(12)N(+).CH(3)O(4)S(-), (I), and C(15)H(14)N(+).CH(3)O(4)S(-), (II), respectively, crystallize with the planar 10-methylacridinium or 9,10-dimethylacridinium cations arranged in layers, parallel to the twofold axis in (I) and perpendicular to the 2(1) axis in (II). Adjacent cations in both compounds are packed in a 'head-to-tail' manner. The methyl sulfate anion only exhibits planar symmetry in (II)....
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Micelle formation of Tween 20 nonionic surfactant in imidazolium ionic liquids
PublikacjaAggregation behavior of polyoxyethylene (POE)-type nonionic surfactant Tween 20 in imidazolium ionic liquids with varying chain length and different anions, such as tetrafluoroborate, hexafluorophosphate, bis(trifluoromethanesulfonyl)imide, and trifluoromethanesulfonate, was investigated by means of surface tension, conductivity and dynamic light scattering measurements. The role of the chain length, anion size as well as interactions...
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Identification of synergistic and antagonistic actions of environmental pollutants: Bisphenols A, S and F in the presence of DEP, DBP, BADGE and BADGE·2HCl in three component mixtures
PublikacjaEcosystems are facing increased pressure due to the emission of many classes of emerging contaminants. However, very little is known about the interactions of these pollutants, such as bisphenols (BPs), plasticizers or pharmaceuticals. By employing bioluminescent bacteria (Microtox assay), we were able to define interactions between selected emerging pollutants (namely BPA, BPS, BPF, BADGE, BADGE·2HCl, DEP, DBP) in ternary mixtures, at...
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Precipitation and Transformation of Vaterite Calcium Carbonate in the Presence of Some Organic Solvents
PublikacjaIn this paper, the production of CaCO3 particles via the carbonation route in the reaction of CaCl2 and CO2, using NH3 as a promoter of CO2 absorption, was studied. The solvents used as the reaction media for CaCO3 precipitation were aqueous solutions of methanol, isopropanol and dimethyl sulfoxide (DMSO), in a concentration range of 0–20% (v/v). It was found that the presence of an organic additive influenced the precipitation...
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Sea ice floe size and shape data from a very high resolution satellite image (Knox Coast, East Antarctica)
Dane BadawczeThis dataset contains floe size distribution data from a very high resolution (pixel size: 0.3 m) optical satellite image of sea ice, acquired on 16. Feb. 2019 off the Knox Coast (East Antarctica). The image shows relatively small ice floes produced by wave-induced breakup of landfast ice between the Mill Island and Bowman Island. The ice floes are...
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Simulations of wave propagation and attenuation in fields of colliding ice floes
Dane BadawczeThis dataset contains results of numerical smulations of sea ice-wave interactions, corresponding to laboratory experiments conducted at the Large Ice Model Basin (LIMB) at the Hamburg Ship Model Basin (HSVA) as part of the LS-WICE ("Loads on Structure and Waves in Ice"; https://zenodo.org/record/1067170#.XrLt_dhpxhE) project. THe simulations were conducted...
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Spin-Orbit Coupling Matrix Elements in the KRb Molecule
Dane BadawczeThe allowed 190 spin-orbit coupling (SOC) matrix elements have been calculated for the singlet (s) and triplet (t) Sigma+ (S+), Pi (P), and Delta (D) electronic states of the KRb molecule. These SOCs are needed for investigations of areas connected with classical spectroscopy, deperturbation analysis of the observed spectra, atom-molecule and molecule-molecule...
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In vitro studies of polyphenols, antioxidants and other dietary indices in kiwifruit (Actinidia deliciosa)
PublikacjaOpisano wyniki badań poziomu protein oraz potencjału przeciwutleniającego w próbkach owoców kiwi, przechowywanych i dojrzewających w atmosferze etylenu ( w ciągu pierwszych 10 dni). Próbki owoców kiwi podzielono (w sposób przypadkowy) na dwie grupy:-próbki nie poddawane obróbce,-próbki poddawane obróbce (dojrzewanie w atmosferze etylenu).W próbkach oznaczano między innymi: wolne cukry, proteiny, polifenole oraz zdolność przeciwutleniającą....
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Redefiniowanie przestrzeni medycznej = Redefining healthcare space
PublikacjaSzpital jest obiektem publicznym, budynkiem-miastem, jego architektura nakierowana jest na realizację procesu leczenia i zdrowienia, a jednocześnie formuje przestrzenne ramy mikrokosmosu interakcji społecznych rozgrywających się pomiędzy pacjentami i personelem, gośćmi i „mieszkańcami”. Współcześnie w podejściu do rozumienia czym jest szpital - a zatem również do kształtowania architektury obiektów medycznych - można zauważyć dwa...
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Długie pociągi
PublikacjaWskazano, że przy wprowadzaniu długich pociągów pojawiają się możliwości, ale i ograniczenia różnej natury oraz problemy do rozwiązania. Inne w przypadku długich pociągów i inne w przypadku ciężkich pociągów. Pokazano długie pociągi, jako szansę na polepszenie bezpieczeństwa na drogach, poprzez ograniczenie na nich ruchu samochodów ciężarowych. Łatwiej będzie w praktyce realizować pomysł „Tiry na tory” Długie pociągi są szansą...
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Experimental study on earthquake-induced pounding between steel structures
PublikacjaPounding between adjacent structures has been repeatedly observed during major earthquakes. The phenomenon may cause some local damage at the points of interactions, it may also lead to substantial destruction, permanent deformations or total collapse of colliding structures. The effects of earthquake-induced structural pounding have been studied for more than three decades now. However, most of the studies concerned masonry as...
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Social learning and knowledge flows in cluster initiatives, In: Sanz S.C., Blanco F.P., Urzelai B. (Eds). Human and Relational Resources (pp. 44-45). the 4th International Conference on Clusters and Industrial Districts CLUSTERING, University of Valencia, Spain, May 23–24 (ISBN: 978-84-09-11926-4).
PublikacjaPurpose – The purpose of the paper is to explore how learning manifests and knowledge flows in cluster initiatives (CIs) due to interactions undertaken by their members. The paper addresses the research question of how social learning occurs and knowledge flows in CIs. Design/methodology/approach – The qualitative study of four cluster initiatives helped to identify various symptoms of social learning and knowledge flows in...
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ThreSpect – A Program for the Determination of the Appearance Energies of Neutral and Ionized Species
PublikacjaCollisions of photons and charged particles with molecules lead to their excitation, ionization, and dissociation into neutral and ionized fragments. Accurately determining thresholds of the formation of particular products plays a vital role in analyzing processes occurring during these interactions. Therefore, we present a computer program, “ThreSpect,” that allows calculating threshold energies of various species generated in...
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Assessing ecotoxicity, synergic and antagonistic actions of commonly used components of polymerization mixture in molecularly imprinted polymers preparation process
PublikacjaIncreasingly, the challenge is the optimal process of developing a suitable MIP-type sorptive material (taking into account its final form and application area), which is mainly related to the efficiency/effectiveness of the polymerization process. The lack of reaction or its low efficiency generates additional waste and puts it into the environmental cycle. The main aim of the performed research was the estimation of ecotoxicity,...
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Closer look into the structures of tetrabutylammonium bromide–glycerol-based deep eutectic solvents and their mixtures with water
PublikacjaIn recent years, deep eutectic solvents (DES) and it’s mixture with water have become more and more attention as green solvents used in chemistry. However, there are only a few theoretical studies on the mechanisms of pure DES and DES-water complex formation. Therefore, the structural properties of tetrabutylammonium bromide–glycerol-based deep eutectic solvents and their mixtures with water have been investigated by means of Molecular...
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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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Preparation and characterization of asphaltene based adsorbents for gas-solid adsorption systems
PublikacjaThe dissertation presents results of the experimental research on asphaltene-based adsorbents (support coated with asphaltene layer) for gas-solid adsorption systems, with special reference to volatile organic compounds (VOCs) removal from gas streams. Analysis of gas adsorption properties revealed that asphaltenes isolated from oxidized bitumen have strong affinity toward VOCs. Interactions with target gas molecules, and selectivity...
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Stabilization of N-, N,N-, N,N'-Methylated and Unsubstituted Simple Amidine Salts by Multifurcated Hydrogen Bonds
PublikacjaIn the light of the usefulness of amidines in medicinal chem., this paper considers the effects on biol. properties and chem. reactivities of org. mols. affected by intramol. interactions. The study of chem. shifts has been an important source of information on the electronic structure of amidine salts and their ability to form non-covalent bonds with nucleic acids. The NMR and IR results demonstrate that hydrogen bonds are...
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Novel complexes possessing Hg–(Cl, Br, I)⋯O=C halogen bonding and unusual Hg₂S₂(Br/I)₄ kernel. The usefulness of τ₄′ structural parameter
PublikacjaOne mononuclear and two binuclear Hg(II) complexes have been synthesized and characterized by X-ray diffraction, ATR IR and Hirshfeld surface analysis. Single-crystal X-ray diffraction showed that binuclear compounds are centrosymmetric and isostructural. All complexes form bifurcated intermolecular N–H···O hydrogen bonds that contribute to a formation of the centrosymmetric dimers. In binuclear complexes, sulfur atoms of thiourea...
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When digital government matters for tourism: a stakeholder analysis
PublikacjaDespite the importance of governance processes for destination management and the impact of digital technology on such processes, surprisingly little academic research has explored the use of digital technology to transform public governance in the tourism sector. This conceptual paper fills this gap by conducting a digital government stakeholder analysis for the tourism sector using the digital government evolution model as its...