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Potts spins, protein conformations and implicit water model
Artem Badasyan, 2023, objavljeni povzetek znanstvenega prispevka na konferenci (vabljeno predavanje)

Opis: I will summarize past and current achievements in the field of spin model applications to protein conformations. Using classical Statistical Mechanics scheme and 1D many-body Hamiltonian, exact partition function can be estimated, giving access to the free energy, order parameter and specific heat. I will introduce a simplified water model as an additive term at the level of Hamiltonian, and will show how the solvent degrees of freedom can be summed out. The suggested procedure results in the effective Hamiltonian with the temperature dependent hydrogen bonding energy. If the many-body range is reduced to the nearest neighbour, the approach reduces to the Zimm-Bragg model. Obtained expressions for the order parameter and the specific heat nicely fit to the corresponding experiments for protein folding, providing an alternative or complementary scheme for the processing of experimental data.
Ključne besede: protein folding, Zimm-Bragg, protein-water interactions
Objavljeno v RUNG: 19.06.2023; Ogledov: 945; Prenosov: 5
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13.
Non-covalent ligand-oxide interaction promotes oxygen evolution
Qianbao Wu, Junwu Liang, Mengjun Xiao, Chang Long, Lei Li, Zhenhua Zeng, Andraž Mavrič, Xia Zheng, Jing Zhu, Matjaž Valant, 2023, izvirni znanstveni članek

Opis: Strategies to generate high-valence metal species capable of oxidizing water often employ composition and coordination tuning of oxide-based catalysts, where strong covalent interactions with metal sites are crucial. However, it remains unexplored whether a relatively weak “non-bonding” interaction between ligands and oxides can mediate the electronic states of metal sites in oxides. Here we present an unusual non-covalent phenanthroline-CoO2 interaction that substantially elevates the population of Co4+ sites for improved water oxidation. We find that phenanthroline only coordinates with Co2+ forming soluble Co(phenanthroline)2(OH)2 complex in alkaline electrolytes, which can be deposited as amorphous CoOxHy film containing non-bonding phenanthroline upon oxidation of Co2+ to Co3+/4+. This in situ deposited catalyst demonstrates a low overpotential of 216 mV at 10 mA cm−2 and sustainable activity over 1600 h with Faradaic efficiency above 97%. Density functional theory calculations reveal that the presence of phenanthroline can stabilize CoO2 through the non-covalent interaction and generate polaron-like electronic states at the Co-Co center.
Ključne besede: water oxidation, cobalt hydroxide, ligand-metal interactions
Objavljeno v RUNG: 23.02.2023; Ogledov: 1298; Prenosov: 15
.pdf Celotno besedilo (1,77 MB)

14.
Colloidal nanoparticles for photo(electro)catalytic water splitting studies
Saim Emin, Manel Machreki, Takwa Chouki, 2022, objavljeni povzetek znanstvenega prispevka na konferenci

Ključne besede: nanoparticles, electrocatalysis, water splitting
Objavljeno v RUNG: 10.02.2023; Ogledov: 1163; Prenosov: 0
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Photocatalytic sol-gel/P25 TiO [sub] 2 coatings for water treatment : degradation of 7 selected pharmaceuticals (CO3:IL02)
Lev Matoh, Boštjan Žener, Marin Kovačić, Hrvoje Kušić, Iztok Arčon, Meta Levstek, Urška Lavrenčič Štangar, 2022, izvirni znanstveni članek

Opis: The effect of different water matrices on the photocatalytic degradation of dissolved pharmaceuticals was explored. The focus was on the degradation efficiencies in wastewater effluent from a bioreactor and water effluent from a central wastewater treatment plant and comparing the results with degradation in deionized H2O. The compounds tested included: oxytetracycline, marbofloxacin, ibuprofen, diclofenac, phenytoin, ciprofloxacin, sulfamethoxazole. For the experiments performed in this study, a compact packed-bed photocatalytic reactor was used in which the hybrid TiO2 photocatalyst (sol-gel/P25) was deposited on ~3 mm glass beads. As expected, the reactions proceed more slowly in wastewater than in deionized water, yet it is shown that removal of the compounds from the water is still possible even when other organic molecules are present. Total organic carbon measurements have shown that complete mineralization takes place albeit at slower rates than the initial degradation of parent compounds. The results show that an acidic pH can increase the reaction rates and the adsorption on the photocatalyst surface. Analyses of the degradation intermediates were performed using tandem liquid chromatography triple-quadrupole mass spectrometry system. Additionally, X-ray absorption spectroscopy was applied to get insight into the local structure of the photocatalyst before and after use. Understanding the effects that different wastewater compositions have on photocatalytic reactions will help to refine the potential applications of the technology.
Ključne besede: titanium dioxide, sol-gel processes, functionla applications, water treatment
Objavljeno v RUNG: 30.09.2022; Ogledov: 1186; Prenosov: 0
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Abscisic acid-regulated water channels and their role in plant acclimation and tolerance to water stress
Christina Paparokidou, 2014, magistrsko delo

Opis: The yield of worldwide crop production has already been negatively affected by high salinity and water deficiency prevailing in many of the cultivated lands (Yan et al., 2013; Serraj et al., 2011; Golldack et al., 2011). Consequently, reduced crop production is a major problem in terms of food sustainability world-wide (Spiertz, 2013). Plants as sessile organisms have to dynamically and constantly cope with various types of stress in their environment. Although stress perception by plants remains elusive (Gan et al., 2010; Shachar-Hill et al., 2013; Wu et al., 2012), the stress-responsive mechanisms that follow are starting to be better understood (Wasilewska et al., 2008; Kohli et al., 2013; Osakabe et al., 2013). Abscisic acid (ABA) is a central plant hormone produced in response to abiotic stress and has been shown to play important roles in plant acclimation and tolerance towards stress (Nakashima and Yamaguchi-Shinozaki, 2013; Osakabe et al., 2014). ABA accumulation triggers the expression of a plethora of genes within the plant cell (Liu et al., 2013). The ABA-regulated genes are various in nature, including enzymes involved in osmolyte and cell wall biosynthesis, detoxifying enzymes, enzymes for fatty acid metabolism, proteinase inhibitors, macromolecule protective proteins, lipid transfer proteins, ion transporters and water channels, transcription factors (TFs), protein kinases, protein phosphatases and proteinases (Roychoudhury et al., 2013; Rock, 2000). In this literature review the role of water channel-encoding genes, namely aquaporins (AQPs), in plant water stress will be discussed. The aim of this study is to understand how ABA-regulated AQPs are able to contribute to the plant’s tolerance and acclimation during water stress. The knowledge gained from this study is important for the engineering of salt and drought resistant crops within the modern agricultural context, thus contributing to world’s crop sustainable production (Jacobs et al., 2011; Park et al., 2005; Kujur et al., 2013).
Ključne besede: Abscisic acid (ABA), ABA-regulated genes, aquaporins (AQPs), ABA-regulated AQPs, ABA-dependent water stress, root hydraulic conductance (Lpr), leaf hydraulic conductance (Kleaf), stomatal conductance (gs), AQP bioengineering
Objavljeno v RUNG: 03.05.2022; Ogledov: 1247; Prenosov: 0
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