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Wyniki wyszukiwania dla: mono-molecular layer
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Probing Radiation Damage at the Molecular Level
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Generating molecular entities as structured data
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The molecular entities in linked data dataset
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ELECTRON ATTACHMENT TO HETEROGENEOUS MOLECULAR CLUSTERS
PublikacjaHeterogeneous clusters are unique model species enabling studies of bulk and surface processes by vacuum restricted methods. This is of particular importance for the reactions of low-energy electrons which have extremely short penetration depth in bulk environments. This contribution overviews our recent experiments with low-energy electrons and clusters prepared by different techniques. First, the deposition of molecules on argon...
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Cellular and molecular basis of thyroid autoimmunity
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Molecular structure and electrochemical properties of alkyldithiocarbamates.
PublikacjaZastosowano klasyczne metody elektroanalityczne do badania właściwości redoks ditiokarbaminianów litu w środowisku dimetylosulfotlenku. Użyto elektrody z platyny i węgla szklistego. Badane związki zsyntezowano z N,N'-dimetyloetylenodiaminy, do której podstawiono jedną lub dwie grupy ditiokarbonylowe na drodze reakcji z CS2 w środowisku alkalicznym. Stwierdzono, że elektrochemiczne utlenianie ditiokarbaminianów przebiega z udziałem...
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Molecular modelling of a psychrophilic β-galactosidase
PublikacjaAntarktyczny szczep, gram-ujemnych bakterii, wyizolowanych z przewodu pokarmowego kryla z gatunku Thyssanoessa macrura, sklasyfikowany na podstawie analizy sekwencji nukleotydowej geny 16S rDNA jako Pseudoalteromonas sp. 22b jest producentem wewnątrzkomórkowej zimnolubnej beta-galaktozydazy. Ponieważ enzym ten wykazuje wysoką aktywność katalityczną w zakresie temperatur od 0 do 30 stC, stanowi on atrakcyjny biokatalizator, użyteczny...
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Structure of the interlayer between Au thin film and Si-substrate: Molecular Dynamics simulations
PublikacjaInteraction between 2, 3, 5 and 7 atomic layers of gold and a (111) silicon surface was investigated with the molecular dynamics simulation method. The simulation of the diffusion interaction between gold and silicon in the temperature range 425-925 K has been carried out. The peculiarities of the concentration changes of the interacting components and the atomic density at the boundary...
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Size effect in concrete beams under bending – influence of the boundary layer and the numerical description of cracks
PublikacjaIn the paper the size effect phenomenon in concrete is analysed. The results of numerical simulations of using FEM on geometrically similar un-notched and notched concrete beams under bending are presented. Concrete beams of four different sizes and five different notch heights under three-point bending test were simulated. In total 18 beams were analysed. Two approaches were used to describe cracks in concrete. First, eXtended...
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Molecular dynamics study of the influence of calcium ions on the conformation of gelsolin S2 domain
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Endothelial dysfunction due to eNOS uncoupling: molecular mechanisms as potential therapeutic targets
PublikacjaNitric oxide (NO) is one of the most important molecules released by endothelial cells, and its antiatherogenic properties support cardiovascular homeostasis. Diminished NO bioavailability is a common hallmark of endothelial dysfunction underlying the patho‑ genesis of the cardiovascular disease. Vascular NO is synthesized by endothelial nitric oxide synthase (eNOS) from the substrate L‑arginine (L‑Arg), with tetrahydrobiopterin...
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Molecular basis and potential activity of HIV-1 reverse transcriptase toward trimethylamine-based compounds
PublikacjaReverse transcriptase (RT) inhibitors are currently used to treat human immunodeficiency virus (HIV)-1 infections. In this work, novel triethylamine derivatives were designed and studied by rigid and flexible docking and molecular dynamics (MD) approaches. An apo form of HIV-1 RT was also studied by MD simulation to analyze comparative response of protein in ligand-bound and ligand-unbound forms. Among newly designed HIV-1 RT inhibitors,...
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Molecular identification and genotyping of Staphylococci: genus, species, strains, colnes, lineages, and interspecies exchanges
PublikacjaStaphylococci are increasingly recognized as etiological agents of many opportunistic human and animal infections, emphasizing the need for a rapid and accurate identification, even to a genotypical level of these bacteria. In the recent years, there has been a significant progress in typing and phylogenetic study of Staphylococcus species. Here, we describe molecular methods used in taxonomy as well as staphylococci characterization....
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Molecular mechanism(s) of regulation(s) of c-MET/HGF signaling in head and neck cancer
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Applying molecular dynamics simulation to take the fracture fingerprint of polycrystalline SiC nanosheets
PublikacjaGraphene-like nanosheets are the key elements of advanced materials and systems. The mechanical behavior of the structurally perfect 2D nanostructures is well documented, but that of polycrystalline ones is less understood. Herein, we applied molecular dynamics simulation (MDS) to take the fracture fingerprint of polycrystalline SiC nanosheets (PSiCNS), where monocrystalline SiC nanosheets (MSiCNS) was the reference nanosheet....
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Influence of vacuum sublimation deposited metal layer thickness on metrological parameters of the amperometric gas sensor with Nafion membrane
PublikacjaThe paper presents the results of investigation on an influence of vacuum sublimation deposited platinum layer thickness on the signal, sensitivity and response time of a prototype of sulphur dioxide sensor with Nafion membrane. The working electrode was made by vacuum sublimation deposition of platinum on a surface of Nafion membrane. Pt layers deposited changed an initial structure of Nafion membrane and that phenomenon was utilized...
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Tailoring optical constants of few-layer black phosphorus coatings: Spectroscopic ellipsometry approach supported by ab-initio simulation
Publikacja2D black phosphorus (BP) has attracted extensive attention as an anisotropic platform for novel optoelectronic and polarizing optics applications. Insight into the factors that tune the optical and polarizing properties of 2D BP reveals their essential influence on BP-based photonic and optoelectronic devices. In this work, studies of the optical constants of few-layer black phosphorus coatings are studied and discussed, with particular...
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Molecular dynamics study on the role of solvation water in the adsorption of hyperactive AFP to the ice surface
PublikacjaUsing computer simulations, the early stages of the adsorption of the CfAFP molecule to the ice surface were analyzed. We found that the ice and the protein interact at least as early as when the protein is about 1 nm away from the ice surface. These interactions are mediated by interfacial solvation water and are possible thanks to the structural ordering of the solvent. This ordering leads to positional preference of the protein...
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Molecular picture of hydroxide anion hydration in aqueoussolutions studied by FT-IR ATR spectroscopy
PublikacjaHydratacja anionu hydroksylowego w wodnych roztworach wodorotlenków metali alkalicznych (LiOH, NaOH, KOH) została zbadana metodą spektroskopii oscylacyjnej FT-IR całkowitego wewnętrznego odbicia (ATR). Widma oscylacyjne wody dostarczają cennych informacji na temat stanu strukturalnego cząsteczek wody w sferach hydratacyjnych, wynikających ze sprzężeń oscylatorów w układzie. Wykazano, że drganie normalne rozciągające cząsteczki...
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Physical and Mechanical Evaluation of Silicone-Based Double-Layer Adhesive Patch Intended for Keloids and Scar Treatment Therapy
PublikacjaGrowing interest in silicone elastomers for pharmaceutical purposes is due to both theirbeneficial material effect for scar treatment and their potential as drug carriers. Regarding their morphological structure, silicone polymers possess unique properties, which enable a wide range of applicability possibilities. The present study focused on developing a double-layer adhesive silicone film (DLASil) by evaluating its physical...
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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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WATER LUBRICATED MAIN SHAFT BEAR INGS WITH THREE LAYER BUSH – MODERN SOLUTION FOR MARINE INDUSTRY
PublikacjaWater lubricated sliding bearings are increasingly popular in marine and hydro power industry. Such popularity is partly due to their simple construction which also means a relatively affordable price. Properly designed and installed water lubricated bearings may well last for over a decade. During the last decade their traditional range has been expanded with new, modern products like three layer bearing bush. The work presents...
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Time-of-flight electron scattering from molecular hydrogen: Benchmark cross sections for excitation of the X1Σ+g→b3Σ+u transition
PublikacjaThe electron impact X1Σ+g to b3Σ+u transition in molecular hydrogen is one of the most important dissociation pathways to forming atomic hydrogen atoms, and is of great importance in modeling astrophysical and industrial plasmas where molecular hydrogen is a substantial constituent. Recently it has been found that the convergent close-coupling (CCC) cross sections of Zammit et al. [Phys. Rev. A 95, 022708 (2017)] are up to a factor...
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The Product of Matrix Metalloproteinase Cleavage of Doxorubicin Conjugate for Anticancer Drug Delivery: Calorimetric, Spectroscopic, and Molecular Dynamics Studies on Peptide–Doxorubicin Binding to DNA
PublikacjaMatrix metalloproteinases (MMPs) are extracellular matrix degradation factors, promoting cancer progression. Hence, they could provide an enzyme-assisted delivery of doxorubicin (DOX) in cancer treatment. In the current study, the intercalation process of DOX and tetrapeptide-DOX, the product of the MMPs' cleavage of carrier-linked DOX, into dsDNA was investigated using stationary and time-resolved fluorescence spectroscopy, UV-Vis...
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Furan Fragmentation in the Gas Phase: New Insights from Statistical and Molecular Dynamics Calculations
PublikacjaWe present a complete exploration of the different fragmentation mechanisms of furan (C4H4O) operating at low and high energies. Three different theoretical approaches are combined to determine the structure of all possible reaction intermediates, many of them not described in previous studies, and a large number of pathways involving three types of fundamental elementary mechanisms: isomerization, fragmentation, and H/H2 loss...
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Novel 2-alkythio-4-chloro-N-[imino(heteroaryl)methyl]benzenesulfonamide Derivatives: Synthesis, Molecular Structure, Anticancer Activity and Metabolic Stability
PublikacjaA series of novel 2-alkythio-4-chloro-N-[imino-(heteroaryl)methyl]benzenesulfonamide derivatives, 8–24, were synthesized in the reaction of the N-(benzenesulfonyl)cyanamide potassium salts 1–7 with the appropriate mercaptoheterocycles. All the synthesized compounds were evaluated for their anticancer activity in HeLa, HCT-116 and MCF-7 cell lines. The most promising compounds, 11–13, molecular hybrids containing benzenesulfonamide...
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The Application of Granulated Expanded Glass Aggregate with Cement Grout as an Alternative Solution for Sub-Grade and Frost-Protection Sub-Base Layer in Road Construction
PublikacjaThe purpose of the research was to assess the possibility of using granulated expanded glass aggregate (GEGA) with cement grout as a replacement of a sub-grade and frost-protection layer, made of natural fine aggregates (NATU), stabilized with a hydraulic binder. Instead of traditional parts of the road construction, such as the sub-grade and frost-protection layer with the application of fine aggregate, stabilized with cement,...
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Catalytic Mechanism of Non-Target DNA Cleavage in CRISPR-Cas9 Revealed by Ab Initio Molecular Dynamics
PublikacjaCRISPR-Cas9 is a cutting-edge genome editing technology, which uses the endonuclease Cas9 to introduce mutations at desired sites of the genome. This revolutionary tool is promising to treat a myriad of human genetic diseases. Nevertheless, the molecular basis of DNA cleavage, which is a fundamental step for genome editing, has not been established. Here, quantum–classical molecular dynamics (MD) and free energy methods are used...
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The molecular function of kallikrein‐related peptidase 14 demonstrates a key modulatory role in advanced prostate cancer
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Excited state properties of a series of molecular photocatalysts investigated by time dependent density functional theory.
PublikacjaTime dependent density functional theory calculations are applied on a series of molecular photocatalysts of the type [(tbbpy)2M1(tpphz)M2X2]2+ (M1 = Ru, Os; M2 = Pd, Pt; X = Cl, I) in order to provide information concerning the photochemistry occurring upon excitation of the compounds in the visible region. To this aim, the energies, oscillator strengths and orbital characters of the singlet and triplet excited states are investigated....
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Monitoring the gas turbine start-up phase on the platform using a hierarchical model based on Multi-Layer Perceptron networks
PublikacjaVery often, the operation of diagnostic systems is related to the evaluation of process functionality, where the diagnostics is carried out using reference models prepared on the basis of the process description in the nominal state. The main goal of the work is to develop a hierarchical gas turbine reference model for the estimation of start-up parameters based on multi-layer perceptron neural networks. A functional decomposition...
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Badania rozkładu temperatury na powierzchni oświetlonego i obciążonego modułu fotowoltaicznego = Temperature distribution on the surface of illuminated and loaded solar cell module
PublikacjaTemperatura powierzchni modułu fotowoltaicznego, która stanowi powierzchnię absorbującą promieniowanie słoneczne, wzrasta w efekcie: absorpcji promieniowania słonecznego (nie-aktywnej absorpcji fotonów, która nie prowadzi do generowania par nośników ładunku), rekombinacji par elektron-dziura, przepływu fotoprądu (ciepło Joule'a - Lenza generowane jest w efekcie przepływu prądu przez rezystancję szeregową złącza p-n). Kolektor słoneczny...
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Anisotropic optical properties of few-layer black phosphorus coatings: from fundamental insights to opto-electrochemical sensor design
PublikacjaFew-layer black phosphorus (FLBP) is characterised by a tuneable bandgap, high carrier mobility and anisotropic optical properties. It therefore has the potential to find applications in electronics and photonics. FLBP oxidizes upon exposure to air, limiting its utility in devices and components. To address this issue, the thesis introduces methods and tools developed for studying FLBP's optical parameters, with a particular emphasis...
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A Proposed Molecular Mechanism of High-Dose Vitamin D3 Supplementation in Prevention and Treatment of Preeclampsia
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Few-Layer Black Phosphorus/Chitosan Nanocomposite Electrodes via Controlled Electrodeposition for Enhanced Electrochemical Kinetic Performance
PublikacjaThis study presents the preparation and characterization of few-layer black phosphorus (FLBP) chitosan electrodes by controlled electrochemical deposition of chitosan nanoparticles on FLBP-modified glassy carbon electrodes. FLBP was prepared by solvent-assisted exfoliation of bulk BP and was further modified with chitosan forming together a nanocomposite, including easy cross-linking with nanomaterials and film-forming properties....
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Computational Bar Size Optimization of Single Layer Dome Structures Considering Axial Stress and Shape Disturbance
PublikacjaA computational method is proposed in this paper to minimize the material usage in the construction of modern spatial frame structures by prestressing a minimal number of members. The computational optimization is conducted in two steps. Firstly, a numerical model of a single-layer dome structure is used to minimize the cross-sectional area through several iterations. Different assumed ratios (r) ranging from 0.95 to 0.75 are multiplied...
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Mechanism of recognition of parallel G-quadruplexes by DEAH/RHAU helicase DHX36 explored by molecular dynamics simulations
PublikacjaBecause of high stability and slow unfolding rates of G-quadruplexes (G4), cells have evolved specialized helicases that disrupt these non-canonical DNA and RNA structures in an ATP-dependent manner. One example is DHX36, a DEAH-box helicase, which participates in gene expression and replication by recognizing and unwinding parallel G4s. Here, we studied the molecular basis for the high affinity and specificity of DHX36 for parallel-type...
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Optimal conditions of naphthoquinones separation from carnivorous plants extracts using thin-layer chromatography and high performance liquid chromatography
PublikacjaDroseraceae plants are owned by the family of carnivorous plants, which in an unusual way adapt to environments poor in nutrients. Droseraceae obtain essential nutrients catching insects and other small invertebrantes. Plumbagin, chloroplumbagin, ramentaceon and droseron are naphthoquinones, which could be found in leaves and shoots of plants from Droseraceae family. In the literature there are a lot of information about the pharmacological...
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Adenosine triphosphate in the marine boundary layer in the southern Baltic Sea
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Small-signal admittance for Schottky-Richardson emission into an organic layer
PublikacjaPraca przedstawia małosygnalową admitancję emisji Schottky'ego-Richardsona do warstwy organicznej. Analiza obejmuje obie składowe zespolonej odpowiedzi.
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On efficiency of layer 2 of the radio interface protocol stack in UMTS
PublikacjaCelem pracy jest szczegółowa analiza funkcjonowania warstwy łącza danych w podsystemie dostępu radiowego UTRAN systemu UMTS i na tej podstawie przedstawienie szeregu zmian i usprawnień oraz wskazówek odnośnie konfiguracji protokołów, jakie należy w tej warstwie zastosować aby zmaksymalizować jej wydajność głównie pod kątem oferowanej przepływności, wprowadzanych opóźnień oraz wsparcia priorytetów przesyłanego ruchu. Teza pracy...
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High-speed binary-to-residue converter with the reduced input layer
Publikacjaprzedstawiono architekturę szybkiego konwertera z systemu binarnego do systemu resztowego dla modułów 5-bitowych. Algorytm konwersji oparty jest na dodawaniu binarnym reszt potęg liczby 2 obliczonych modulo m i redukcji modulo m sumy dla poszczególnych modułów bazy systemu resztowego. Warstwa wejciowa konwertera jest redukowana poprzez wykorzystanie wspólnych elementów układu dla odpowiednio zestawionych par modułów.
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Oxide catalysts for carbon nanotube and few layer graphene formation
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Software layer for FPGA-based TESLA cavity control system
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Influence of synthesis conditions on zinc oxide nanorode layer morphology
PublikacjaIn recent years one dimensional (1D) nanostructures (nanotubes, nanowires, nanoribbons and nanorods) have been widely studied. Among studied nano-materials, the greatest interest can be seen for zinc oxide (ZnO). However, there is still a need for simple, inexpensive and reproducible fabrication method. In the literature different fabrication methods can be found, most of them requires expensive equipment and involve complex...
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Carbon-coated anatase: the role of the carbon layer for photocatalytic performance
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Performance analysis and optimization of the Radio Link Control layer in UMTS.
PublikacjaRLC (Radio Link Control) jest jedną z podwarstw warstwy 2 stosu radiowego systemu UMTS. RLC wspiera trzy podstawowe tryby działania: przezroczysty (Transparent Mode, TM), bezpotwierdzeniowy (Unacknowledged Mode, UM) oraz potwierdzeniowy (Acknowledged Mode, AM). Wydajność RLC AM jest mocno uzależniona od konfiguracji RLC oraz jej zdolności do dynamicznej rekonfiguracji, odzwierciedlającej zmiany w przesyłanym ruchu oraz w jakości...
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Excitonic stimulation of current flowing along thin tetracene layer
PublikacjaW pracy badane były prądy będące wynikiem oddziaływania ekscytonów tripletowych ze spułapkowanymi nośnikami ładunku w warstwach tetracenu. Badane próbki oświetlane były od strony podłoża oraz od strony przeciwległej podłożu.
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Deterministic and statistical size effect during shearing of granular layer
PublikacjaArtykuł omawia deterministyczny i statystyczny efekt skali w materiałach granulowanych podczas ścinania cienkiej warstwy piasku między dwoma bardzo szorstkimi ścianami. Obliczenia wykonano metodą elementów skończonych na bazie mikropolarnego prawa hipoplastycznego. Pokazano wyniki efektu skali przy zastosowaniu różnych metod redukujących ilość realizacji pól losowych dla początkowego wskaźnika porowatości..
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Molecular Classification of Low-Grade Diffuse Gliomas
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