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Search results for: positron-molecule scattering
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Zero-pole approach to computer aided design of in-line siw filters with transmission zeros
PublicationThis paper presents a design of a new type of in-line pseudo-elliptic filters implemented in substrate integrated waveguide(SIW) technology. To realize transmission zeros in in-line topology,frequency-dependent couplings were used. Such dispersive couplingswere implemented as shorted stubs. The design process startswith the generation of a suitable starting point. To this end, anapproximation of SIW as a rectangular waveguide is...
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Influence of Urea and Dimethyl Sulfoxide on K-Peptide Fibrillation
PublicationProtein fibrillation leads to formation of amyloids—linear aggregates that are hallmarks of many serious diseases, including Alzheimer’s and Parkinson’s diseases. In this work, we investigate the fibrillation of a short peptide (K-peptide) from the amyloidogenic core of hen egg white lysozyme in the presence of dimethyl sulfoxide or urea. During the studies, a variety of spectroscopic methods were used: fluorescence spectroscopy...
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Implementation of FDTD-compatible Green's function on heterogeneous CPU-GPU parallel processing system
PublicationThis paper presents an implementation of the FDTD-compatible Green's function on a heterogeneous parallel processing system. The developed implementation simultaneously utilizes computational power of the central processing unit (CPU) and the graphics processing unit (GPU) to the computational tasks best suited to each architecture. Recently, closed-form expression for this discrete Green's function (DGF) was derived, which facilitates...
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Numerical modeling of quantum dynamical processes
PublicationIn this dissertation I present a high-precision (15, 18 or 33 decimal places) C++ implementation of quantum dynamics time propagation algorithms for both time-independent and time-dependent Hamiltonian with an inhomogeneous source term. Moreover I present an extension of both algorithms for time propagation to handle arbitrary number of coupled electronic levels. I have performed a careful validation of these implementations comparing...
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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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Theoretical designing of selenium heterocyclic non-fullerene acceptors with enhanced power conversion efficiency for organic solar cells: a DFT/TD-DFT-based prediction and understanding
PublicationIn this study, we have designed and explored a new series of non-fullerene acceptors for possible applications in organic solar cells. We have designed four molecules named as APH1 to APH4 after end-capped modification of recently synthesized Y6-Se-4Cl molecule. Density functional theory and time dependent-density functional theory have been employed for computing geometric and photovoltaic parameters of the designed molecules....
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Correlation between partial inhibition of hydrogen evolution using thiourea and catalytic activity of AB5-type hydrogen storage alloy towards borohydride electrooxidation
PublicationDirect borohydride fuel cells (DBFCs) are devices which directly convert the chemical energy stored in the borohydride ion and oxidant into electrical energy as a result of redox reactions. Unfortunately, a significant amount of fuel is lost as a result of the undesirable hydrolysis reaction. The selection of an efficient borohydride hydrolysis inhibitor requires detailed knowledge regarding the interaction mechanism between the...
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Procognitive activity of nitric oxide inhibitors and donors in animal models
PublicationNitric oxide is a small gaseous molecule that plays important roles in the majority of biological functions. Impairments of NO-related pathways contribute to the majority of neurological disorders, such as Alzheimer’s disease (AD), and mental disorders, such as schizophrenia. Cognitive decline is one of the most serious impairments accompanying both AD and schizophrenia. In the present study, the activities of NO donors, slow (spermine...
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Water Behavior Near the Lipid Bilayer
PublicationIn 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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Design and Microwave-Assisted Synthesis of TiO2-Lanthanides Systems and Evaluation of Photocatalytic Activity under UV-LED Light Irradiation
PublicationThe TiO2-Eu and TiO2-La systems were successfully synthesized using the microwave method. Based on the results of X-ray diffraction analysis, it was found that regardless of the analyzed systems, two crystal structures were noted for the obtained samples: anatase and rutile. The analysis, such as XPS and EDS, proved that the doped lanthanum and europium nano-particles are present only on the TiO2 surface without disturbing the...
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Guanosine Dianions Hydrated by One to Four Water Molecules
PublicationIntermolecular interactions such as those present in molecule···water complexes may profoundly influence the physicochemical properties of molecules. Here, we carried out an experimental–computational study on doubly deprotonated guanosine monophosphate···water clusters, [dGMP – 2H]2–·nH2O (n = 1–4), using a combination of negative anion photoelectron spectroscopy (NIPES) with molecular dynamics (MD) and quantum chemical (QM) calculations....
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The imidazoacridinone C-1311 induces p53-dependent senescence or p53-independent apoptosis and sensitizes cancer cells to radiation
PublicationC-1311 is a small molecule, which has shown promise in a number of preclinical and clinical studies. However, the biological response to C-1311 exposure is complicated and has been reported to involve a number of cell fates. Here, we investigated the molecular signaling which determines the response to C-1311 in both cancer and non-cancer cell lines. For the first time we demonstrate that the tumor suppressor, p53 plays a key role...
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Technology of an adhesive silicone film as drug carrier in transdermal therapy I. Analytical methods used for characterization and design of the universal elastomer layers
PublicationSilicone polymers possess unique properties, which make them suitable for many different applications, for example in the pharmaceutical and medical industry. To create an adhesive silicone film, the appropriate silicone components have to be chosen first. From these components two layers were made: an adhesive elastomer applied on the skin, and a non-adhesive elastomer on the other side of the film. The aim of this study was...
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Advanced Monte Carlo simulator of the polarization-sensitive optical coherence tomography systems
PublicationSimulations of the optical coherence tomography (OCT) systems using the Monte Carlo method is a widely explored research area. However, there are several difficulties that need to be overcome in order to properly model the OCT imaging with the Monte Carlo algorithm. First of all, the temporal and the spatial coherence of the scattered light need to be considered, since OCT is based on the interference phenomenon. For the same reason,...
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Deep-Learning-Based Precise Characterization of Microwave Transistors Using Fully-Automated Regression Surrogates
PublicationAccurate models of scattering and noise parameters of transistors are instrumental in facilitating design procedures of microwave devices such as low-noise amplifiers. Yet, data-driven modeling of transistors is a challenging endeavor due to complex relationships between transistor characteristics and its designable parameters, biasing conditions, and frequency. Artificial neural network (ANN)-based methods, including deep learning...
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Screw displacement pile shaft deformations measured by vibrating wire and fiber optic systems during a static load test
PublicationThis paper describes a full scale static load test performed on a 400 mm diameter screw displacement pile equipped with four different strain measuring systems. Three types of vibrating wire strain gauges (VWSG) were used: global - retrievable, local attached to steel pipe and local concrete embedded. The fourth system was distributed fiber optic sensors based on Rayleigh back scattering (DFOS) - three in the pile cross section....
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Time travel without paradoxes: Ring resonator as a universal paradigm for looped quantum evolutions
PublicationA ring resonator involves a scattering process where a part of the output is fed again into the input. The same formal structure is encountered in the problem of time travel in a neighborhood of a closed timelike curve (CTC). We know how to describe quantum optics of ring resonators, and the resulting description agrees with experiment. We can apply the same formal strategy to any looped quantum evolution, in particular to the...
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Modeling of luminance distribution in CAVE-type virtual reality systems
PublicationAt present, one of the most advanced virtual reality systems are CAVE-type (Cave Automatic Virtual Environment) installations. Such systems are usually consisted of four, five or six projection screens and in case of six screens arranged in form of a cube. Providing the user with a high level of immersion feeling in such systems is largely dependent of optical properties of the system. The modeling of physical phenomena plays nowadays...
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Distinguishing of cocrystals from simple eutectic mixtures: phenolic acids as potential pharmaceutical coformers
PublicationThe multiparameter model comprising 1D and 2D QSPR/QSAR descriptors was proposed and validated for phenolic acid binary systems. This approach is based on the optimization of regression coefficients for maximization of the percentage of true positives in the pool of systems comprising either simple binary eutectics or cocrystals. The training set consisted of 58 eutectics and 168 cocrystals. The solid dispersions collection used...
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Visible light activity of pulsed layer deposited BiVO4/MnO2 films decorated with gold nanoparticles: The evidence for hydroxyl radicals formation
PublicationThin films containing BiVO4 and MnO2 deposited on FTO and modified by Au nanoparticles were studied towards their photoelectrochemical and photocatalytical activities in an aqueous electrolyte. Electrodes were prepared by the pulsed laser deposition (PLD) method. The surfactant-free ablation process was used for preparation of the gold nanoparticles (GNP) water suspension. Obtained layers of varied thicknesses (27–115 nm) were...
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Thermostability and photophysical properties of mixed-ligand carboxylate/benzimidazole Zn(II)-coordination polymers
PublicationThe reaction between Zn(NO3)2*6H2O or Zn(CH3COO)2*2H2O and isophthalic acid (1,3-H2bdc) in the presence of benzimidazole (Hbzim) in dimethylformamide (DMF)/ethanol (EtOH)/H2O solvent mixture at room temperature yielded two structurally different coordination polymers: [Zn2(1,3-bdc)2(Hbzim)2] (1) and [Zn2(1,3-bdc)(bzim)2] (2). (1) is a 2D-layered framework with a molecule of benzimidazole coordinated to the Zn center, whereas (2)...
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Photocatalytical properties of maze-like MoO3 microstructures prepared by anodization of Mo plate
PublicationIn this work, we present a simple method of the formation of MoO3 microstructures via an electrochemical anodization of Mo plate carried out under varied conditions. The morphology, composition and structure of samples were investigated by SEM, EDX, XRD and Raman spectroscopy. The band gap energy was estimated using the Kubelka–Munk function and was found to be 2.87 eV. Finally, the photocatalytic activities of MoO3 samples were...
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Introduction to MIP synthesis, characteristics and analytical application
PublicationOne of the trends in analytical chemistry is associated with designing and developing new types of sample preparation techniques, which might significantly increase the efficiency and selectivity of the analytes isolation or/and preconcentration process. One of the most widely employed solutions are selective sorption materials, defined as molecularly imprinted polymers (MIPs), as well as the sorbents with the molecular fingerprint....
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Galerkin Finite Element Process for Entropy Production and Thermal Evaluation of Third-Grade Fluid Flow: A Thermal Case Study
Publication: A fluid’s moving class improves its heat transmission capability, as well as its rigidity, owing to multivariate molecule suspension. In this way, nanofluids are superior to common fluids. In this study, we evaluated the features of ease and heat transfer. Furthermore, we investigated permeable media, heat source, variable heat conductivity, and warm irradiation results. A mathematical technique known as the Galerkin finite element...
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Atmospheric degradation mechanism of anthracene initiated by OH•: A DFT prediction
PublicationDensity functional theory (DFT) calculations at the M06-2X/def2-TZVP level have been employed to investigate the atmospheric oxidation mechanism of anthracene (ANT) initiated by HO•. Direct hydrogen atom abstraction from the ANT using HO• takes place hardly at ambient conditions while the addition of HO• to the C1, C2, and C4 sites are thermodynamically and kinetically more advantageous. The addition reactions are controlled by...
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Gold(III) complexes with chloride and cyanopyridines: Facilitated hydrolysis of nitrile ligand to amide and antibacterial activity
PublicationA range of novel simple gold(III) compounds has been synthesized in their monocrystalline form, including two previously unknown chloro-complexes of Au3+ with 2-cyanopyridine or 3-cyanopyridine, respectively. Our investigations have revealed the intricate nature of the reaction between 2-cyanopyridine and tetrachloroauric acid, yielding at least three distinct products. The main product, obtained in high yield, is a salt featuring...
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Separation of C6 hydrocarbons on sodium dithionite reduced graphene oxide aerogels
PublicationThe ability of reduced graphene oxide aerogels (rGOAs) for challenging gas-phase separation was investigated with hexane isomers and benzene (C6 hydrocarbons) using inverse gas chromatography (IGC). For the first, rGOAs were synthesized with sodium dithionite (DTN) as a reductant. Experiments revealed that the most optimal DTN to graphene oxide mass ratio was 2:1, resulting in the highest specific surface area of 432.3 m2 g−1 and...
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Endohedral gallide cluster superconductors and superconductivity in ReGa5
PublicationWe present transition metal-embedded (T@Gan) endohedral Ga clusters as a favorable structural motif for superconductivity and develop empirical, molecule-based, electron counting rules that govern the hierarchical architectures that the clusters assume in binary phases. Among the binary T@Gan endohedral cluster systems, Mo8Ga41, Mo6Ga31, Rh2Ga9, and Ir2 Ga9 are all previously known superconductors. The well-known exotic superconductor...
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Nitric Oxide-Dependent Pathways as Critical Factors in the Consequences and Recovery after Brain Ischemic Hypoxia
PublicationBrain ischemia is one of the leading causes of disability and mortality worldwide. Nitric oxide (NO), a molecule that is involved in the regulation of proper blood flow, vasodilation, neuronal and glial activity constitutes the crucial factor that contributes to the development of pathological changes after stroke. One of the early consequences of a sudden interruption in the cerebral blood flow is the massive production of reactive...
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Physical crosslinking of hyaluronic acid in the presence of phospholipids in an aqueous nano-environment
PublicationHyaluronic acid and phospholipids are two components in the synovial joint cavity that contribute to joint lubrication synergistically. Molecular dynamics simulations were performed and hydrogen bonds in hyaluronic acid were analyzed to identify specific sites that are responsible for its physical cross-linking. Two molecular masses of hyaluronic acid, 10 kDa and 160 kDa, were considered. We use molecular dynamics simulations and...
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Stable nanoconjugates of transferrin with alloyed quaternary nanocrystals Ag–In–Zn–S as a biological entity for tumor recognition
PublicationOne way to limit the negative effects of anti-tumor drugs on healthy cells is targeted therapy employing functionalized drug carriers. Here we present a biocompatible and stable nanoconjugate of transferrin anchored to Ag-In-Zn-S quantum dots modified with 11-mercaptoundecanoic acid (Tf-QD) as a drug carrier versus typical anticancer drug, doxorubicin. Detailed investigations of Tf-QD nanoconjugates without and with doxorubicin...
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Latent fingerprint imaging by spectroscopic optical coherence tomography
PublicationOptical coherence tomography (OCT) is a non-contact and non-invasive optical method for evaluating semitransparent and scattering objects. Its unique features, such as non-destructive 3D measurements of tested objects with a fast scanning rate, make this technique interesting for latent fingerprint reading, which is the subject of this paper. So far, OCT has not found widespread use for reading fingerprints directly from surfaces...
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Hydration of Oxometallate Ions in Aqueous Solution
PublicationThe strength of hydrogen bonding to and structure of hydrated oxometallate ions in aqueous solution have been studied by double difference infrared (DDIR) spectroscopy and large-angle X-ray scattering (LAXS), respectively. Anions are hydrated by accepting hydrogen bonds from the hydrating water molecules. The oxygen atom of the permanganate and perrhenate ions form weaker and longer hydrogen bonds to water than the hydrogen bonds...
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Evolution of Ag nanostructures created from thin films: UV–vis absorption and its theoretical predictions
PublicationAg-based plasmonic nanostructures were manufactured by thermal annealing of thin metallic films. Structure and morphology were studied using scanning electron microscopy (SEM), transmission electron microscopy (TEM), high-resolution transmission electron microscopy (HR-TEM) and X-ray photoelectron spectroscopy (XPS). SEM images show that the formation of nanostructures is influenced by the initial layer thickness as well as the...
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Water Solubilization Using Nonionic Surfactants from Renewable Sources in Microemulsion Systems
PublicationIn this study the effect of temperature, NaCl andoils (hydrocarbons: C8-C16) on the formation and solubilizationcapacity of the systems of oil/monoacylglycerols(MAG):ethoxylated fatty alcohols (CEO20)/propylene glycol(PG)/water was investigated. The effects of the surfactantmixture on the phase behavior and the concentration ofwater or oil in the systems were studied at three temperatures(50, 55, 60 C) and with varied NaCl solutions...
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Structure and Molecular Dynamics in Renewable Polyamides from Dideoxy-Diamino Isohexide
PublicationThe chemical structure, the conformation, andthe flexibility of the polymer chain fragments present in thepolyamides synthesized from 2,5-diamino-2,5-dideoxy-1,4;3,6-dianhydrosorbitol, 1,4-diaminobutane, and either sebacic orbrassylic acid have been studied by liquid-state 2D NMRspectroscopy viz. correlation spectra (COSY) and heteronuclearmultiple-bond correlation spectra (gHMBC), by 13Ccross-polarization/magic-angle spinning...
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A Novel Ru(II) Polypyridine Black Dye Investigated by Resonance Raman Spectroscopy and TDDFT Calculations
PublicationThe optical properties of a new(bipyridine)2Ru(4H-imidazole) complex presenting a remarkablebroad absorption in the visible range are investigated. Thestrong overlap of the absorption with the solar radiationspectrum renders the studied complex promising as a blackabsorber and hence as a starting structure for applications inthe field of dye-sensitized solar cells. The correlations betweenstructural and electronic features for...
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Preparation and Characterization of Indomethacin Supramolecular Systems with β-Cyclodextrin in Order to Estimate Photostability Improvement
PublicationCyclodextrins have found wide application in contemporary chemistry, pharmacy andmedicine. Because of their unique properties, cyclodextrins are constantly used in research on solubility or stability improvement, as well as other physicochemical properties of medicinal substances. Indomethacin (IND) is a photolabile molecule that also attracts the interest of researchers due to its therapeutic potential and the need to...
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SiMiSnoRNA: Collection of siRNA, miRNA, and snoRNA database for RNA Interference
PublicationObjective:The discovery of sequence specific gene silencing which occurs due to the presence of double-stranded RNAs has considerable impact on biology, revealing an unknown level of regulation of gene expression. This process is known as RNA interference (RNAi) or RNA silencing in which RNA molecules inhibit gene expression, typically by causing the destruction of specific mRNA molecule. Two types of small RNA molecules - small...
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Interactions of protons with furan molecules studied by collision-induced emission spectroscopy at the incident energy range of 50–1000 eV
PublicationInvestigations of the ion-molecule reactions provide insight into many fields ranging from the stellar wind interaction with interstellar media, up to medicine and industrial applications. Besides the applications, the understanding of these processes is itself a problem of fundamental importance. Thus, interactions of protons with the gas-phase furan molecules have been investigated for the first time in the energy range of 50–1000...
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Core–shell excitation of isoxazole at the C, N, and O K-edges – an experimental NEXAFS and theoretical TD-DFT study
PublicationThe near-edge X-ray absorption fine structure (NEXAFS) spectra of the gas-phase isoxazole molecule have been measured by collecting total ion yields at the C, N, and O K-edges. The spectral structures have been interpreted using time-dependent density functional theory (TD-DFT) with the short-range corrected SRC2-BLYP exchange–correlation functional. Experimental and calculated energies of core excitations are generally in good...
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Crystal structures of aminotransferases Aro8 and Aro9 from Candida albicans and structural insights into their properties
PublicationAminotransferases catalyze reversibly the transamination reaction by a ping-pong bi-bi mechanism with pyridoxal 5′-phosphate (PLP) as a cofactor. Various aminotransferases acting on a range of substrates have been reported. Aromatic transaminases are able to catalyze the transamination reaction with both aromatic and acidic substrates. Two aminotransferases from C. albicans, Aro8p and Aro9p, have been identified recently, exhibiting...
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3,3'-Dibenzoyl-1,1'-dibenzyl-1,1'-(ethane-1,2-diyl)dithiourea
PublicationIn the title compound, C32H30N4O2S2, the carbonyl and thiocarbonyl groups are found in a rare synclinal conformation, with an S-C···C-O pseudo-torsion angle of 62.6(2)°. The molecule has Ci = S2 point-group symmetry with a crystallographic center of inversion located in the middle of the ethylene bridge. One of the symmetry-independent phenyl...
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Fatty acyl benzamido antibacterials based on inhibition of DnaK-catalyzed protein folding
PublicationWe have reported that the hsp70 chaperone DnaK from Escherichia coli might assist protein folding by catalyzing the cis/trans isomerization of secondary amide peptide bonds in unfolded or partially folded proteins. In this study a series of fatty acylated benzamido inhibitors of the cis/trans isomerase activity of DnaK was developed and tested for antibacterial effects in E. coli MC4100 cells. Nα-[Tetradecanoyl-(4-aminomethylbenzoyl)]-l-asparagine...
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Anticancer Imidazoacridinone C-1311 is Effective in Androgen-Dependent and Androgen-Independent Prostate Cancer Cells
PublicationAndrogen receptor (AR) plays a crutial role in prostate cancer (PCa) development and metastasis. Here, we reported potent anti-PCa activity of a small molecule imidazoacridinone C-1311. In AR-positive PCa cells, C-1311 was found to inhibit the transcriptional activity of AR uncovering a novel mechanism that may be relevant for its anticancer effect. Mechanistically, C-1311 decreased AR binding to prostate-specific antigen (PSA)...
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GPR investigation of the strengthening system of a historic masonry tower
PublicationIn this paper the condition assessment of the strengthening system of a masonry tower was carried out by the GPR method. The study provided unique experimental data acquired during measurements of the reinforced concrete frame embedded in masonry walls. Conducted numerical and experimental investigations were focused on the phenomenon of the diffraction-refraction scattering of the electromagnetic energy. A hyperbola resulting...
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Effect of alkyl sulfate on the phase behavior of microemulsions stabilized with monoacylglycerols
PublicationIn this study the effect of an anionic surfactant (sodium dodecyl sulfate SDS) and oils (hydrocarbons: C12-C16) on the formation and phase behavior of the systems of oil/monoacylglycerols (MAG):SDS/propylene glycol/water has been investigated. The effects of the surfactant mixture on the phase behavior and the concentrationof water or oil in the systems were studied at three temperatures (50, 55, 60 C). Electrical conductivity...
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Data-Driven Surrogate-Assisted Optimization of Metamaterial-Based Filtenna Using Deep Learning
PublicationIn this work, a computationally efficient method based on data driven surrogate models is pro-posed for the design optimization procedure of a Frequency Selective Surface (FSS)-based filtering antenna (Filtenna). A Filtenna acts as a as module that simultaneously pre-filters unwanted sig-nals, and enhances the desired signals at the operating frequency. However, due to a typically large number of design variables of FSS unit elements,...
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Coda wave interferometry in monitoring the fracture process of concrete beams under bending test
PublicationEarly detection of damage is necessary for the safe and reliable use of civil engineering structures made of concrete. Recently, the identification of micro-cracks in concrete has become an area of growing interest, especially using wave-based techniques. In this paper, a non-destructive testing approach for the characterization of the fracture process was presented. Experimental tests were made on concrete beams subjected to mechanical...
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Vibrational Quenching of Optically Pumped Carbon Dimer Anions
PublicationCareful control of quantum states is a gateway to research in many areas of science such as quantum information, quantum-controlled chemistry, and astrophysical processes. Precise optical control of molecular ions remains a challenge due to the scarcity of suitable level schemes, and direct laser cooling has not yet been achieved for either positive or negative molecular ions. Using a cryogenic wire trap, we show how the internal...