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Wyniki wyszukiwania dla: mono-molecular layer
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Hubbard operators approach to the transport in molecular junctions
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Molecular basis of TRF proteins and their interactions with peptides
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Molecular Modelling of the Neurophysin II/Vasopressin Complex
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Molecular dynamics simulation of polymerization of p-xylylene
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Comment on “Molecular Origin of Anticooperativity in Hydrophobic Association”
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Molecular simulation study of cooperativity in hydrophobic association
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Professor Edward Borowski and molecular aspects of chemotherapy.
PublikacjaPrzedstawiono sylwetkę naukową i krótkie podsumowanie najważniejszych osiągnięć badawczych profesora Edwarda Borowskiego. Profesor Borowski jest autorem lub współautorem około 800 publikacji naukowych oraz 70 patentów, a jego prace były cytowane ponad 1100 razy. Do najważniejszych osiągnięć prof. Borowskiego i Jego zespołu naukowego należy zaliczyć: izolację i charakterystykę antybiotyków peptydowych, tetainy i edeiny oraz antybiotyków...
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Molecular Modeling of the Neurohypophyseal Receptor/Atosiban Complexes
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Multigap superconducting state in molecular metallic hydrogen
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MOLECULAR SIMULATIONS OF NEOCARZINOSTATIN CHROMOPHORE RELEASE MECHANISM
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A ferrocene-templated Pd-bearing molecular reactor
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Do positrons measure atomic and molecular diameters?
PublikacjaWe report on density functional calculations (DFT) of elastic integral scattering cross-sections for positron collisions with argon, krypton, nitrogen and methane. The long-range asymptotic polarization potential is described using higher-order terms going much beyond an induced dipole potential (−α / r 4) while the short-range interaction is modeled by two different forms of electron – positron correlation potential (Boroński-Nieminen...
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Thermodynamics and kinetics of amphotericin B self-association in aqueous solution characterized in molecular detail
PublikacjaAmphotericin B (AmB) is a potent but toxic drug commonly used to treat systemic mycoses. Its efficiency as a therapeutic agent depends on its ability to discriminate between mammalian and fungal cell membranes. The association of AmB monomers in an aqueous environment plays an important role in drug selectivity, as oligomers formed prior to membrane insertion – presumably dimers – are believed to act differently on fungal (ergosterol-rich)...
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Effect of Chitosan Deacetylation on Its Affinity to Type III Collagen: A Molecular Dynamics Study
PublikacjaThe ability to form strong intermolecular interactions by linear glucosamine polysaccharides with collagen is strictly related to their nonlinear dynamic behavior and hence bio-lubricating features. Type III collagen plays a crucial role in tissue regeneration, and its presence in the articular cartilage affects its bio-technical features. In this study, the molecular dynamics methodology was applied to evaluate the effect of...
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Selective adsorption of BTEX on calixarene-based molecular coordination network determined by 13C NMR spectroscopy
PublikacjaBenzene, toluene, ethylbenzene, and xylenes (BTEX), a class of volatile organic compounds, are harmful pollutants but also very important precursors in organic industrial chemistry. Among different approaches used for the BTEX treatment, the adsorption technology has been recognized as an efficient approach because it allows to recover and reuse both adsorbent and adsorbate. However, the selective adsorption of the components is...
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<title>Software layer for SIMCON ver. 2.1. FPGA based LLRF control system for TESLA FEL part II: application layer, networking, examples</title>
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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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Silica In Silico: A Molecular Dynamics Characterization of the Early Stages of Protein Embedding for Atom Probe Tomography
PublikacjaA novel procedure for the application of atom probe tomography (APT) to the structural analysis of biological systems, has been recently proposed, whereby the specimen is embedded by a silica matrix and ablated by a pulsed laser source. Such a technique, requires that the silica primer be properly inert and bio-compatible, keeping the native structural features of the system at hand, while condensing into an amorphous, glass-like...
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Optimization of the Hardware Layer for IoT Systems using a Trust Region Method with Adaptive Forward Finite Differences
PublikacjaTrust-region (TR) algorithms represent a popular class of local optimization methods. Owing to straightforward setup and low computational cost, TR routines based on linear models determined using forward finite differences (FD) are often utilized for performance tuning of microwave and antenna components incorporated within the Internet of Things systems. Despite usefulness for design of complex structures, performance of TR methods...
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Spectroscopic studies on physicochemical properties of selected unsymmetrical bisacridine derivatives and NMR analysis of their interactions with the model sequence Pu22 aided by molecular dynamics
PublikacjaIn recent years, new promising acridine derivatives have appeared, belonging to the unsymmetrical bisacridines (UAs) family with high anticancer activity. Both their physicochemical properties and their mechanism of action at the molecular level have not been thoroughly analyzed so far. Four derivatives were selected for the study, termed as: C-2028, C-2041, C-2045 and C-2053. The first aim of this work was to determine the protonation...
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Molecular biaxiality determines the helical structure – infrared measurements of the molecular order in the nematic twist-bend phase of difluoro terphenyl dimer
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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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Intramolecular transformation of an antifungal antibiotic nystatin A1 into its isomer, iso-nystatin A1 - structural and molecular modeling studies
PublikacjaNystatin A1, a polyene macrolide antifungal antibiotic, in a slightly basic or acidic solution undergoes an intramolecular transformation, yielding a structural isomer, the translactonization product, iso-nystatin A1 with lactone ring diminished by two carbon atoms. Structural evidence is provided by advanced NMR and Mass Spectrometry (MS) studies. Molecular dynamics simulations and quantum mechanics calculations gave the insight...
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Are the short cationic lipopeptides bacterial membrane disruptors? Structure-Activity Relationship and molecular dynamic evaluation
PublikacjaShort cationic lipopeptides are amphiphilic molecules that exhibit antimicrobial activity mainly against Grampositives. These compounds bind to bacterial membranes and disrupt their integrity. Here we examine the structure-activity relation (SAR) of lysine-based lipopeptides, with a prospect to rationally design more active compounds. The presented study aims to explain how antimicrobial activity of lipopeptides is affected by...
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Tuning Electrochemical Performance by Microstructural Optimization of the Nanocrystalline Functional Oxygen Electrode Layer for Solid Oxide Cells
PublikacjaFurther development of solid oxide fuel cell (SOFC) oxygen electrodes can be achieved through improvements in oxygen electrode design by microstructure miniaturisation alongside nanomaterials implementation. In this work, improved electrochemical performance of an La0.6Sr0.4Co0.2Fe0.8O3-d (LSCF) cathode was achieved by the controlled modification of the La0.6Sr0.4CoO3-d (LSC) nanocrystalline interlayer introduced between a porous...
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Extreme weather layer method for implementation of nature-based solutions for climate adaptation: Case study Słupsk
PublikacjaOne of the most severe climate risks that is expected to affect all regions is related to stormwater. Climate models, constructed based on long-term trends, show that extreme weather events such as storms, cloudbursts and a large rise in sea level will be significant in the coming decades. Moreover, even the frequency and intensity of “normal” rainfall events, such as microbursts, are expected to be remarkably higher than today...
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The effect of beech wood (Fagus sylvatica L.) steaming process on the colour change versus depth of tested wood layer
PublikacjaThe results of experimental research on the colour changes of beech wood at different depths of the tested layer are presented. Beech wood (Fagus sylvatica L.) dried in a conventional kiln was tested. Half of the wood samples were steamed prior to the drying process. Colour changes were measured at various depths after the face milling process was used to remove the material to expose to the deeper surface. The colour changes were...
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Molecular basis of the osmolyte effect on protein stability: a lesson from the mechanical unfolding of lysozyme
PublikacjaOsmolytes are a class of small organic molecules that shift the protein folding equilibrium. For this reason, they are accumulated by organisms under environmental stress, and find applications in biotechnology where proteins need to be stabilized or dissolved. However, despite years of research, debate continues over the exact mechanisms underpinning the stabilizing and denaturing effect of osmolytes. Here, we simulated the mechanical...
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Solubility of dapsone in deep eutectic solvents: Experimental analysis, molecular insights and machine learning predictions
PublikacjaBackground. Dapsone (DAP) is an anti-inflammatory and antimicrobial active pharmaceutical ingredient used to treat, e.g., AIDS-related diseases. However, low solubility is a feature hampering its efficient use. Objectives. First, deep eutectic solvents...
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Layer of protection analysis in industrial hazardous installations =n Analiza warstw zabezpieczeń w przemysłowych instalacjach podwyższonego ryzyka
PublikacjaIn the paper The Layer of Protection Analysis (LOPA) as a technique for the risk evaluation relating to the hazardous industriall installations performance is presented. The results of the analyses are important in the terms of the safety management process in such installations. Based on obtained estimations deccisions might be made which solutions to be applied in order to mitigate the risk of the hazardous installations performance...
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3-Acyloketeny generowane z 5-acylo-2,2-dimetylo-1,3-dioksa-4,6-dionów w syntezie mono i bicyklicznych układów β-laktamowych
PublikacjaZakres rozprawy obejmuje dwa zróżnicowane tematycznie zagadnienia. Zasadniczy fragment opisuje próby stereoselektywnej syntezy układów β-laktamowych na drodze cykloaddycji ketenów generowanych termicznie z pochodnych kwasu Meldruma z iminami. Pozostałą część badań stanowi wątek cyklizacji metatetycznych. Zagadnienie stereoselektywnej syntezy β-laktamów w wyniku cykloaddycji aldimin do generowanych termicznie z rozkładu pochodnych...
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Molecular transformation of dissolved organic matter in manganese ore-mediated constructed wetlands for fresh leachate treatment
PublikacjaThe organic matter (OM) and nitrogen in Fresh leachate (FL) from waste compression sites pose environmental and health risks. Even though the constructed wetland (CW) can efficiently remove these pollutants, the molecular-level transformations of dissolved OM (DOM) in FL remain uncertain. This study reports the molecular dynamics of DOM and nitrogen removal during FL treatment in CWs. Two lab-scale vertical-flow CW systems were...
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Computational Study of Molecular Interactions in ZnCl2(urea)2 Crystals as Precursors for Deep Eutectic Solvents
PublikacjaDeep eutectic solvents (DESs) are now enjoying an increased scientific interest due to their interesting properties and growing range of possible applications. Computational methods are at the forefront of deciphering their structure and dynamics. Type IV DESs, composed of metal chloride and a hydrogen bond donor, are among the less studied systems when it comes to their understanding at a molecular level. An important example...
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Second law analysis of a 3D magnetic buoyancy-driven flow of hybrid nanofluid inside a wavy cubical cavity partially filled with porous layer and non-Newtonian layer
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Specific Binding of Cholesterol to the Amyloid Precursor Protein: Structure of the Complex and Driving Forces Characterized in Molecular Detail
PublikacjaC99 is the C-terminal membrane-bound fragment of the amyloid precursor protein that is cleaved by γ-secretase to release Aβ peptides, the hallmark of Alzheimer’s disease (AD). Specific interactions of C99 with cholesterol have been proposed to underlie the recognized role of cholesterol in promoting amyloidogenesis. By using molecular dynamics simulations, we studied cholesterol binding to C99 in a lipid bilayer. We determined...
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Theoretical Design of the Molecular Structure of Bent-Core Mesogens with Large Second-Order Nonlinear Optical Properties
PublikacjaABSTRACT: The first hyperpolarizability of two series of moleculeswith bent-shaped structures has been calculated at the ab initio level.The two series consist of carboxyl derivatives for which somemolecules are known to exhibit banana phases and of their sulfinatehomologues that have not been synthesized yet. The final purpose isto reveal the relevance or not in synthesizing these latter molecules.The strategy is based on reporting...
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Molecular dynamics simulations reveal the balance of forces governing the formation of a guanine tetrad—a common structural unit of G-quadruplex DNA
PublikacjaG-quadruplexes (G4) are nucleic acid conformations of guanine-rich sequences, in which guanines are arranged in the square-planar G-tetrads, stacked on one another. G4 motifs form in vivo and are implicated in regulation of such processes as gene expression and chromosome maintenance. The structure and stability of various G4 topologies were determined experimentally; however, the driving forces for their formation are not fully...
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Selection of measurement frequency in Mott–Schottky analysis of passive layer on nickel
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Investigations of the passive layer cracking by means of Dynamic Electrochemical Impedance Spectroscopy
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Degradation of Gel-Coat Layer in Glass/Polyester Laminate in Seawater Environment
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Investigations of non-uniform structure of the tetacene layer by photoen-hanced current
PublikacjaBadano stany pułapkujące nośniki w powierzchniowych obszarach warstwy tetra-cenu. W badaniach wykorzystano metodę prądów fotowzmocnionych. Wykazano obe-cność różnych rozkładów energetycznych pułapek przy obu powierzchniach war-stw tetracenu.
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Microstructure and wear of cast aluminium alloy with laser modified surface layer
Publikacjaprzedstawiono wyniki badań zużycia przez tarcie przetopionego laserowo stopuAlSi13MgCuNi w warunkach tribologicznych. Wykazano, iż zużycie i współczyn-nik tarcia są zależne od parametrów obróbki laserowej w warunkach kriogeni-cznych.
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Investigations of the passive layer cracking by means of dynamic electrochemical impedance spectroscopy.
PublikacjaDynamiczna elektrochemiczna spektroskopia impedancyjna została wykorzystana do badania pękania warstwy pasywnej na austenitycznej stali wysokostopowej.Zbadano efekt narzuconego potencjału oraz naprężeń rozciągających na pękanie korozyjne stali wysokostopowej 304L w środowisku 0.5M NaCl w temperaturze pokojowej. Praca przedstawia chwilowe widma impedancyjne uzyskane dla badanego układu przy różnych wartościach potencjałów. Uzyskane...
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The influence of implantation on mechanical degradation of the nanotubular oxide layer on titanium screws
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A theoretical consideration of a free convective boundary layer on an isothermal horizontal conic.
PublikacjaPrzedstawiono rozwiązanie analityczne naturalnej konwekcji swobodnej od izotermicznego, poziomego stożka o kącie przy podstawie alfa. Rozwiązanie przeprowadzono w oparciu o typowe dla konwekcji swobodnej założenia upraszczające. Rozwiązania dla przypadków granicznych (poziomy walec i pionowa płyta kołowa) wykazują dobrą zgodność z danymi literaturowymi.
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Application of a hash function to discourage MAC-layer misbehaviour in wireless LANs.
PublikacjaProtokoły przypadkowego wielodostępu w warstwie MAC bezprzewodowych sieci lokalnych wykorzystują algorytm odkładania transmisji o losowo wybrany odcinek czasu. Odstępstwo od losowego wyboru czasu odłożenia może zapewnić stacji niesprawiedliwie duży udział w paśmie sieci. W pracy przedstawiono protokół dostępu przeciwdziałający tego rodzaju zachowaniom, oparty na zastosowaniu funkcji mieszającej. Jako argument funkcji przyjmuje...
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Photoenhanced current as a tool for investigating non-uniform structures of tetracene layer.
PublikacjaPowierzchniowe prądy fotowzmocnione używane były jako narzędzie do badań fizycznych własności powierzchni warstw od strony podłoża, a także od strony przeciwległej podłożu.
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Managing data from heterogeneous data sources using knowledge layer
PublikacjaW procesie integrowania danych przy użyciu ontologii, ważne jest aby zarządzać danymi przechowywanymi w zewnętrznych źródłach, analogicznie jak tymi przechowywanymi w Bazie Wiedzy. Zaprezentowana w poprzednich pracach metoda kartograficznej reprezentacji wiedzy pozwala na wnioskowanie z danych przechowywanych w Bazie wiedzy. Rozwiązanie zaprezentowane w tej pracy umożliwia wykorzystanie metody kartograficznej do wnioskowania z...
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Managing Data from Heterogeneous Data Sources Using Knowledge Layer
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The structure and melting of lead nanocrystalline layer in reduced lead-germanate glass
PublikacjaNanokrystaliczna warstwa granul Pb na powierzchni szkieł ołowiowo-germanianowych została wytworzona poprzez wygrzewanie w wysokich temperaturach, w atmosferze wodoru. Właściwości tej warstwy silnie zależą od temperatury i czasu redukcji. Artykuł prezentuje rentgenowskie i mikroskopowe badania struktury warstwy oraz wpływ topnienia i krzepnięcia granul Pb na jej przewodnictwo.