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Search results for: LIH MOLECULE
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Site-to-site distance distribution in flexible molecules: theoretical evaluation of the donor and/or acceptor fluorescence decay function
PublicationPrzedstawiono wyrażenie teoretyczne opisujące zależność funkcji zaniku fluorescencji od rozkładu odległości P(r) pomiędzy donorami i akceptorami w giętkich molekułach dwuchromoforowych. Wyrażenie uwzględnia wiekoeksponencjalny zanik izolowanych donorów i akceptorów, a także możliwość niekompletnego oznakowania molekuł akceptorami. Przyjęto, że względne zmiany odległości donorów i akceptorów w czasie życia fluorescencji donora mogą...
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Elastic electron scattering and vibrational excitation of isoxazole molecules in the energy range from 2 to 20 eV
PublicationDifferential cross sections for elastic electron scattering and the excitation of the C-H vibrational modes of isoxazole molecules were measured in the energy range from 2 to 20 eV and over the scattering angle range from 10◦ to 180◦. The cross sections at the scattering angles of and above 90◦ were accessible with the use of a magnetic angle changer. The differential cross sections were integrated to yield integral and momentum...
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THE USE OF MORPHOLOGICAL FILTERS AND GRANULOMETRIC METHOD TO ANALYZE THE MOVEMENT OF THE MOLECULES IN THE SEA WATER OF THE SOUTHERN BALTIC SEA
PublicationModern granulometry opens a new way of analysing images by means of morphological filters. In this paper a closer look has been presented on the problem of interpreting information about the features and conditions of marine environment from images taken at the sea coast and shallow water. Using this method allows for example selection of the objects on the image according to the differences in shape. Processes occurring in the...
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Density functional theory-based simulations of sum frequency generation spectra involving methyl stretching vibrations: effect of the molecular model on the deduced molecular orientation and comparison with an analytical approach
PublicationThe knowledge of the first hyperpolarizability tensor elements of molecular groups is crucial for a quantitative interpretation of the sum frequency generation (SFG) activity of thin organic films at interfaces. Here, the SFG response of the terminal methyl group of a dodecanethiol (DDT) monolayer has been interpreted on the basis of calculations performed at the density functional theory (DFT) level of approximation. In particular,...
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Orthodontic characteristics of maxillary arch deficiency in 5-year-old patients undergoing unilateral cleft lip and palate repair with and without early gingivoplasty
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Mixed Convection in Lid-Driven “T” Shallow Cavity Heated From Bottom and Filled by Two Immiscible Fluids of Air and Al2O3-Water Nanofluid
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Stadion Śląski. Analiza wytrzymałościowa nowego łącznika lin radialnych i obwodowych w konstrukcji zadaszenia i innych kluczowych detali konstrukcyjnych
PublicationPrzyczyną niepowodzeń w montażu zadaszenia Stadionu Śląskiego była awaria (zerwanie) staliwnego łącznika („krokodyla”) pomiędzy linami radialnymi i obwodowymi. W ramach audytu konstrukcji zadaszenia autorzy stworzyli wytyczne dla nowego łącznika i w konsekwencji dokonali analiz nośności zaprojektowanej ponownie konstrukcji. W referacie przedstawiono ponadto analizy wytężenia połączeń sworzniowych lin do konstrukcji stalowej i szczegółowe...
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A dipole-driven path for electron and positron attachments to gas-phase uracil and pyrimidine molecules: a quantum scattering analysis
PublicationElectron and positron scattering processes in the gas-phase are analysed for uracil and pyrimidine molecules using a multichannel quantum approach at energies close to threshold. The special effects on the scattering dynamics induced by the large dipole moments in both molecules on the spatial features of the continuum leptonic wavefunctions are here linked to the possible bound states of the Rydberg-like molecular anions or ‘positroned’...
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Tailoring of SiOC composition as a way to better performing anodes for Li-ion batteries
PublicationPolymer derived silicon oxycarbide (SiOC) ceramics are investigated as potential anodes for lithiumion batteries. Different SiOC ceramics are prepared by pyrolysis (1000 °C and 1400 °C under controlled argon atmosphere) of polysiloxanes ceramic precursors. Preceramic polymers are synthesized using the sol–gel method. Phenyltriethoxysilane (PhTES) and methyltriethoxysilane (MTES) have been used as starting precursors and mixed with...
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Binder-induced surface structure evolution effects on Li-ion battery performance
PublicationA comparative investigation on binder induced chemical and morphological evolution of Li4Ti5O12 electrodes was performed via X-ray photoemission spectroscopy, scanning electron microscopy, and electrochemical measurements. Composite electrodes were obtained using three different binders (PAA, PVdF, and CMC) with 80:10:10 ratio of active material:carbon:binder. The electrochemical performances of the electrodes, were found to be...
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Potential energy surfaces of the low-lying electronic states of the Li+LiCs system
PublicationAb initio quantum chemistry calculations are performed for the mixed alkali triatomic system. Global minima of the ground and first excited doublet states of the trimer are found and Born-Oppenheimer potential energy surfaces of the Li atom interacting with the LiCs molecule were calculated for these states. The lithium atom is placed at various distances and bond angles from the lithium-caesium dimer. Three-body nonadditive forces...
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Mangiferin Affects Melanin Synthesis by an Influence on Tyrosinase: Inhibition, Mechanism of Action and Molecular Docking Studies
PublicationMangiferin 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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Synthesis and structural, electrochemical and photophysical studies of triferrocenyl-substituted 1,3,5-triphenylbenzene: a cyan-light emitting molecule showing aggregation-induced enhanced emission
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Theoretical estimation of acid–base properties of Lewis and Brønsted centres at the V-W-O catalyst surface: water molecule as the probe in DFT calculations
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The role of uropathogenic Escherichia coli adhesive molecules in inflammatory response- comparative study on immunocompetent hosts and kidney recipients
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Theoretical Studies on the Structure, Stability, Ability To Undergo Internal Transformations, and Tautomerization, as Well as Reactivity, of H2PPH2 and HPPH3 Molecules
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APPLICATION OF BINARY-ENCOUNTER-BETHE METHOD TO ELECTRON-IMPACT IONIZATION CROSS SECTION CALCULATIONS FOR BIOLOGICALLY RELEVANT MOLECULES
PublicationElectron-impact cross sections for platinum chemotherapeutic compounds, purine and pyrimidine molecules calculated using binary-encounterBethe model are presented as examples of possible applications of that method.
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Scattering of electrons from 1-butene, H2C=CHCH2CH3, and 2-methylpropene,H2C=C(CH3)2, molecules
PublicationZmierzono, wykorzystując liniową technikę transmisyjną, całkowite absolutne przekroje czynne (TCS) na rozpraszanie elektronów na cząsteczce 1-butenu (H2C=CHCH2CH3) oraz 2-metylpropene (H2C=C(CH3)2) w zakresie energii padających elektronów, od 1 do 400 eV oraz od 1 do 350 eV. Kształt przekroju czynnego dla obu badanych izomerów butenu jest podobny. Dwie struktury w uzyskanych krzywych TCS, są wyraźnie widoczne: mały pik w okolicy...
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Identification and molecular modeling of a novel lipase from an Antarctic soil metagenomic library.
PublicationIn this work, we present the construction of a metagenomic library in Escherichia coli using pUC19 vector and environmental DNA directly isolated from Antarctic topsoil and screened for lipolytic enzymes. The screening on agar supplemented with olive oil and rhodamine B revealed one clone with lipolytic activity (Lip1) out of 11,000 E. coli clones. This clone harbored a plasmid, pLip1, which has an insert of 4722 bp that has been...
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NK1 receptor binding of a few low molecular weight 3,5-bistrifluoromethylbenzene derivatives
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Structural Insights into σ1 Receptor Interactions with Opioid Ligands by Molecular Dynamics Simulations
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Molecular Diagnosis of COVID-19 Sudden and Unexplained Deaths: The Insidious Face of the Pandemic
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Molecular Characterization of Growth Hormone-producing Tumors in the GC Rat Model of Acromegaly
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Dependence of the heterosis effect on genetic distance, determined using various molecular markers
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Synthesis, biological activity and molecular modelling studies of tricyclic alkylimidazo-, pyrimido- and diazepinopurinediones
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Depression as is Seen by Molecular Spectroscopy. Phospholipid- Protein Balance in Affective Disorders and Dementia
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Bifunctional catalyst based on molecular structure: Spherical mesoporous TiO2 and gCN for photocatalysis
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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 study of the influence of calcium ions on the conformation of gelsolin S2 domain
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Molecular simulation study of cooperativity in hydrophobic association: clusters of four hydrophobic particles
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Study of the Interactions between Neurophysin II and Dipeptide Ligand by Means of Molecular Dynamics
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Effects of surface nonuniformity and molecular association on mechanism of butanol adsorption from solution
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Molecular dynamics insights into protein‐glycosaminoglycan systems from microsecond‐scale simulations
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Role of Glycosaminoglycans in Procathepsin B Maturation: Molecular Mechanism Elucidated by a Computational Study
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Interaction of amphotericin B and its selected derivatives with membranes: molecular modeling studies
PublicationJest to praca przeglądowa obejmująca krytyczną analizę danych dotyczących oddziaływania amfoterycyny B (AmB) i jej wybranych, mniej toksycznych pochodnych, z błonami lipidowymi. Amfoterycyna B jest antybiotykiem przeciwgrzybowym ale ze względu na jej toksyczność trwają prace nad modyfikacjami chemicznymi tego związku. Celem molekularnym dla tego antybiotyku jest błona lipidowa i dlatego różnicowe powinowactwo AmB i jej pochodnych...
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Early stage of critical clusters growth in phenomenological and Molecular Dynamic simulation models
PublicationW artykule opisano wzrost klastrów krytycznych w ramach klasycznego podejścia fenomenologicznego oraz dynamiczno-molekularnego (MD). Została wyprowadzona nowa formuła opisujaca liczbę klastrów krytycznych. Sformułowano równania opisujace wczesne etapy wzrostu kropli o rozmiarach krytycznych. Opisano wyniki symulacji dynamiczno-molekularnych powstawania klastrów w jednorodnej parze przesyconej oraz podano czasowe zmiany rozkładu...
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Measurements of inelastic electron scattering from molecular oxygen at high scattering angles
PublicationBadano procesy wzbudzenia oscylacyjnego poziomów v = 1-9 stanu podstawowego X3 sigma g oraz v=0 stanu wzbudzonego a1 delta g cząsteczki tlenu dla energii 10eV w przedziale kąta rozproszenia od 90 do 180 st. Dla pomiaru v=1 stanu X3 sigma g wyznaczono różniczkowy przekrój czynny na wzbudzenie. W pomiarach wykorzystano podwójny hemisferyczny spektrometr elektrostatyczny wykorzystujący nowozaprojektowane źródło lokalnego pola magnetycznego.
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Molecular typing of clinical isolates of Escherichia coli by a new PCR MP method
PublicationTypowanie epidemiologiczne bakterii jest rutynową procedurą stosowaną w badaniach zakażeń szpitalnych i wymaga stosowania odpowiednich metod o wysokim potencjale różnicującym. Przedstawiliśmy możliwości nowej techniki PCR MP w różnicowaniu szczepów E. coli. Rezultaty zostały porównane z wynikami uzyskanymi metodą PFGE.
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Anticancer properties of low molecular weight oat beta-glucan – An in vitro study
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Molecular taxonomy of scopulariopsis-like fungi with description of new clinical and environmental species
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Molecular Mechanisms Associated with ROS-Dependent Angiogenesis in Lower Extremity Artery Disease
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Selected molecular and physiological aspects of mammalian ovarian granulosa cells in primary culture
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Human Granulosa Cells—Stemness Properties, Molecular Cross-Talk and Follicular Angiogenesis
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Fluorescent Molecular Cages with Sucrose and Cyclotriveratrylene Units for the Selective Recognition of Choline and Acetylcholine
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Molecular Dynamics of Complexes of Atosiban with Neurohypophyseal Receptors in the Fully Hydrated Phospholipid Bilayer
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Free Energies of the Disassembly of Viral Capsids from a Multiscale Molecular Simulation Approach
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Nanomechanical Stability of Aβ Tetramers and Fibril-like Structures: Molecular Dynamics Simulations
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Shape resonance of H[sub 2][sup −] anion stabilized in a molecular trap
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Molecular insights into receptor binding energetics and neutralization of SARS-CoV-2 variants
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