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Wyniki wyszukiwania dla: folded proteins
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Structural and dynamic changes adopted by EmrE, multidrug transporter protein—Studies by molecular dynamics simulation
PublikacjaEmrE protein transports positively charged aromatic drugs (xenobiotics) in exchange for two protons and thus provides bacteria resistance to variety of drugs. In order to understand how this protein may recognize ligands, the monomer and asymmetric apo-form of the EmrE dimer embedded in a heterogeneous phospholipid (POPE + POPG) membrane were studied by molecular dynamics simulations. Dimer is regarded as a functional form of the...
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Structural and dynamic insights on the EmrE protein with TPP+ and related substrates through molecular dynamics simulations
PublikacjaEmrE is a bacterial transporter protein that forms an anti-parallel homodimer with four transmembrane helices in each monomer. EmrE transports positively charged aromatic compounds, such as TPP+ and its derivatives. We performed molecular dynamics (MD) simulations of EmrE in complex with TPP+, MeTPP+, and MBTPP+ embedded in a membrane. The detailed molecular properties and interactions were analysed for all EmrE-ligand complexes....
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Improvements and new functionalities of UNRES server for coarse-grained modeling of protein structure, dynamics, and interactions
PublikacjaIn this paper we report the improvements and extensions of the UNRES server (https://unres-server.chem.ug.edu.pl) for physics-based simulations with the coarse-grained UNRES model of polypeptide chains. The improvements include the replacement of the old code with the recently optimized one and adding the recent scale-consistent variant of the UNRES force field, which performs better in the modeling of proteins with the β and the...
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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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Properties of water in the region between a tubulin dimer and a single motor head of kinesin
PublikacjaA kinesin is a molecular motor that can perform movement on a microtubule track in a stepping-like manner. This motion is connected with processes of association and dissociation of kinesin and tubulin. Water is an important participant in these kinds of molecular interactions. This is why we have decided to investigate the dynamical and structural properties of water in the region between the kinesin catalytic domain and the tubulin...
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Human proteinase 3 resistance to inhibition extends to alpha‐2 macroglobulin
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Design of selective substrates of proteinase 3 using combinatorial chemistry methods
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Mechanical, Thermal and Rheological Properties of Polyethylene-Based Composites Filled with Micrometric Aluminum Powder
PublikacjaInvestigations related to polymer/metal composites are often limited to the analysis of the electrical and thermal conductivity of the materials. The presented study aims to analyze the impact of aluminum (Al) filler content (from 1 to 20 wt%) on the rarely investigated properties of composites based on the high-density polyethylene (HDPE) matrix. The crystalline structure, rheological (melt flow index and oscillatory rheometry),...
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Modelling of elastic wave propagation in a bolted joint using a thin layer of shell elements
PublikacjaThere are many mathematical models describing the propagation of elastic waves through the imperfect boundary of two media. They were successfully applied to modelling of high frequency bulk waves and their interaction with local defects. On the other hand, the existing literature models of bolted connections ignore the aspect of imperfect connection between elements. Therefore, this paper presents the concept of application of...
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Recycling of Waste Rubber by the Manufacturing of Foamed Polyurethane-Based Composites—Current State and Perspectives
PublikacjaWorn car tires are disruptive waste, and the issue of their management is crucial for the natural environment. In many countries, the primary method of end-of-life tires utilization is energy recovery. However, more effective and beneficial for the environment is material recycling. Using them for the production of polymer-rubber composites seems to be an auspicious direction of research. Incorporation of ground tire rubber into...
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Manufacturing Parameters, Materials, and Welds Properties of Butt Friction Stir Welded Joints–Overview
PublikacjaThe modern and eco-friendly friction stir welding (FSW) method allows the combination of even such materials that are considered to be non-weldable. The development of FSW technology in recent years has allowed a rapid increase in the understanding of the mechanism of this process and made it possible to perform the first welding trials of modern polymeric and composite materials, the joining of which was previously a challenge....
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INFLUENCE OF TACK WELDS DISTRIBUTION AND WELDING SEQUENCE ON THE ANGULAR DISTORTION OF TIG WELDED JOINT
PublikacjaIn this paper the influence of tack welds distribution and welding sequence on angular distortion of the Tungsten Inert Gas (TIG) welded joint was tested. Additionally, the effect of welding current on angular distortion was assessed. For research X2CrTiNb18 (AISI 441) stainless steel (2.5 mm thick) was chosen. During research specimens were prepared with different distributionsof tack...
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Quality increase for single-welded joints of thin-walled structures by means of simulation modelling
PublikacjaThe Simulation calculation module and the SolidWorks software package have helped to define the optimal shape and dimensions of single-welded joints which may serve the basis for calculating the process parameters of welding. Having compared the models with different weld cross-sections the authors have defined that the weld height and width do not significantly affect the stress concentration, and the stress concentration and...
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Effect of native air-formed oxidation on the corrosion behavior of AA 7075 aluminum alloys
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Simulation of Structure Formation Processes of Dissimilar Steels Welded Joints Using an Intermediate Layer
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The influence of solution annealing temperature on the properties of Lean Duplex 2101 welded joints in tubes
PublikacjaThe article presents a technology of TIG longitudinal welding without filler material (142) of heat exchanger tubes made of Lean Duplex 2101. The results of studies on the effect of heat treatment (solution annealing) on tensile strength, plasticity, delta ferrite and the structure of smooth tubes are shown. It was found, that the change in solution annealing temperature across the tested range has an impact on mechanical properties...
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Preparation, morphology and properties of natural rubber composites filled with untreated short jute fibres
PublikacjaGreen composites were obtained by incorporation of short jute fibres in natural rubber matrix using a laboratory two-roll mill. The influence of untreated fibre content (1, 2.5, 5, 7.5 and 10 phr) on the mechanical properties, dynamic mechanical properties, swelling properties was examined. The behaviour of prepared green composites under cyclic compression was also investigated. Fibre dispersion in rubber matrix was studied by...
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Forced Degradation Studies of Ivabradine and In Silico Toxicology Predictions for Its New Designated Impurities
PublikacjaAll activities should aim to eliminate genotoxic impurities and/or protect the API against degradation. There is a necessity to monitor impurities from all classification groups, hence ivabradine forced degradation studies were performed. Ivabradine was proved to be quite durable active substance, but still new and with insufficient stability data. Increased temperature, acid, base, oxidation reagents and light were found to cause...
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Nonlinear free and forced vibrations of a dielectric elastomer-based microcantilever for atomic force microscopy
PublikacjaThe majority of atomic force microcode (AFM) probes work based on piezoelectric actuation. However, some undesirable phenomena such as creep and hysteresis may appear in the piezoelectric actuators that limit their applications. This paper proposes a novel AFM probe based on dielectric elastomer actuators (DEAs). The DE is modeled via the use of a hyperelastic Cosserat model. Size effects and geometric nonlinearity are included...
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The energy approach to fatigue crack growth of S355 steel welded specimens subjected to bending
PublikacjaThe study presents the results of the research on the rate of fatigue crack growth subjected to bending in the ferritic-pearlitic structure. The studies were carried out at a constant amplitude of the moment and at various values of the load ratios R and at the operating frequency of the machine of 28.4 Hz. Flat specimens made of S355 steel and with fillet welds and with double-sided blunt external notches as well as concave...
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Rheological Characteristics of Novel Meloxicam-Loaded Complex Organogels Based on Fumed Silica and Poloxamer
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Forced degradation studies of ivabradine and in silico toxicology predictions for its new designated impurities
PublikacjaAll activities should aim to eliminate genotoxic impurities and/or protect the API againstdegradation. There is a necessity to monitor impurities from all classification groups,hence ivabradine forced degradation studies were performed. Ivabradine was provedto be quite durable active substance, but still new and with insufficient stability data.Increased temperature, acid, base, oxidation reagents and...
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Nickel loaded zeolites FAU and MFI: Characterization and activity in water-phase hydrodehalogenation of TCE
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Photovoltaic effect in hybrid heterojunction formed from cadmium telluride and zinc perfluorophthalocyanine layers
PublikacjaPraca przedstawia wyniki badań zjawska fotowoltaicznego w planarnym układzie złożonym z następujących warstw: ITO, CdTe, perfluoroftalocyjanina cynku, BCP, Ag.
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Polymer membranes loaded with lipids for taste sensing: electrochemical impedance spedance spectroscopy studies
PublikacjaZcharakteryzowano metodą impedancyjnej spektroskopii elektrochemicznej membrany polichlorku winilu z lipidami zanurzone w roztworze kwasu cytrynowego. Badano membrany elektrod dodatnio naładowanych (heksadecyloamina, chlorek, benzyloheksadecylodimetyloamoniowy) i ujemne naładowanych (kwas elaidynowy, cholesterol, l-dodekonol). Badania impedacyjne pozwoliły na rozróznienie czterech stałych czasowych: rezystancja wysokiej częstotliwości,...
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The Problems of Application of PVD/CVD Thin Hard Coatings for Heavy-Loaded Machine Components
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Polyfunctional chemically bonded stationary phase for reversed phase high-performance liquid chromatography
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Potential of Biocellulose Carrier Impregnated with Essential Oils to Fight Against Biofilms Formed on Hydroxyapatite
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Low temperature removal of SO2 traces from air by MgO-loaded porous carbons
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Influence of Filler Metal on Electrochemical Characteristics of a Laser-Welded CoCrMoW Alloy Used in Prosthodontics
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Phenomenon of hydraulic jump formed on liquid layer by single-phase impinging liquid jet
PublikacjaPrzedstawiono analizę teoretyczną zjawiska uskoku hydraulicznego tworzonego przez uderzającą strugę. rezultaty analizy teoretycznej porównano z wynikami badań eksperymentalnych.
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Prediction of corrosion fatigue crack propagation life for welded joints under cathodic potentials
PublikacjaPrzy ochronie katodowej poniżej potencjału optymalnego obserwuje się przyspieszenie propagacji pęknięcia korozyjno-zmęczeniowego w porównaniu do konstrukcji nie chronionej. Zaproponowano własną formułę empiryczną na wpływ potencjału ochronnego na prędkość propagacji pęknięcia oraz własny wzór na [delta]K w złączu pachwinowym. Wyprowadzono wzór na krzywą ''S-Np'' (naprężenie - długość okresu propagacji pęknięcia). Zaprezentowana...
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Neurotrophic factors in human milk in early lactation and the effect of Holder and microwave pasteurization on their concentrations
PublikacjaObjective: The objective of this study was to determine the level of brain-derived neurotrophic factor (BDNF) and glial cell line-derived neurotrophic factor (GDNF) in human milk in the first two weeks of breastfeeding and compare of the effects of Holder pasteurization (HoP, 62.5°C, 30 minutes) and microwave pasteurization (MP) at constant temperature (62.5°C) on the concentraion of both neurotrophic factors (NFs). Methods: Concentration...
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Nonlinear Free and Forced Vibrations of a Hyperelastic Micro/Nanobeam Considering Strain Stiffening Effect
PublikacjaIn recent years, the static and dynamic response of micro/nanobeams made of hyperelasticity materials received great attention. In the majority of studies in this area, the strain-stiffing effect that plays a major role in many hyperelastic materials has not been investigated deeply. Moreover, the influence of the size effect and large rotation for such a beam that is important for the large deformation was not addressed. This...
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Effect of slag coal ash and foamed glass on the mechanical properties of two-stage concrete
PublikacjaTwo-stage concrete (TSC) is known by various names such as colcrete, Polcrete, preplaced aggregate concrete and prepacked concrete. It is different from traditional concrete in two fundamental ways, namely method of construction and mix proportion. Two-stage concrete (TSC) is defined as firstly, coarse aggregates are placed into the formwork and grout is applied to fill in the between coarse aggregate particles voids. Secondly,...
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Kinetics of Intermetallic Phase Precipitation in Manual Metal Arc Welded Duplex Stainless Steels
PublikacjaThe article presents the influence of heat treatment on the kinetics of transformations in lean duplex LDX2101 steel and a weld made of standard duplex 2209 material, which was welded by manual metal arc welding. Changes in the microstructure, hardness, and magnetic phase content were analyzed after heat treatment was conducted at a temperature of 800 °C for a period ranging from 15 to 1440 min. Light and scanning microscopy, Vickers...
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Comparative study on homogeneity, filling ratio and purity of iron filled multiwalled carbon nanostructures
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Cisplatin filled multiwalled carbon nanotubes – a novel molecular hybrid of anticancer drug container
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Dielectric properties of modified graphene oxide filled polyurethane nanocomposites and its correlation with rheology
PublikacjaThis study aims at investigating the dynamic mechanical, dielectric and rheological properties of reinforced polyurethane (PU) nanocomposites containing hydrophilic graphene oxide (GO) and/or hydrophobic modified graphene oxide (mGO) sheets. The organic modification of GO was performed with 4,4′-methylenebis (phenyl isocyanate) (MDI) and the samples were prepared by solvent mixing. We found that addition of mGO provides a more...
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Foamed Polyurethane Composites With Different Types of Ash – Morphological, Mechanical and Thermal Behavior Assessments
Publikacjancorporation of two types of ash particles into flexible polyurethane foams has been investigated, wood ash from gasification process and fly ash resulting from coal burning in power plant. Samples were modified with 5, 10 and 15 wt% of fillers. Structure, mechanical and thermal properties of obtained foams were investigated. Incorporation of both types of ash particles resulted in materials showing...
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Bearing Capacity of aluminum bars with built-up cross section and glued or welded connections
PublikacjaThe paper is focused on numerical analysis and experimental test of aluminum bars with glued and welded connections between separate members. The connection properties were tested experimentally. The numerical analysis were conducted for the beam and shell model of the structure. The shape and magnitude of initial geometric imperfection was taken into account
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Multistage Coupling of Eight Mistuned Bladed Disk on a Solid Shaft, Forced Vibration Analysis
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Standing Acoustic Waves and Relative Nonlinear Phenomena in a Vibrationally Relaxing Gas-Filled Resonator
PublikacjaStanding acoustic waves in one-dimensional resonator filled with vibrationally relaxing gas, are studied. Two regimes of excitation of molecular vibrational degrees of freedom are considered, equilibrium and nonequilibrium. The acoustic energy enlarges with time in the non-equilibrium regime and decreases otherwise before formation of discontinuity. After that, it decreases due to nonlinear absorption and tends to zero in equilibrium...
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Acoustic field and the entropy mode induced by it in a waveguide filled with some non-equilibrium gases
PublikacjaThe non-linear propagation of an acoustic beam in a rectangular waveguide is considered. The medium of sound propagation, is a gas where thermodynamically non-equilibrium processes take place: such as exothermic chemical reactions or excitation of vibrational degrees of a molecule’s freedom. The incident and reflected compounds of the acoustic field do not interact in the leading order in the case of periodic weakly nonlinear sound...
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Morphology of bio-based polyurethane composites filled by mer-cerized or silanized natural fibres
PublikacjaBio-composites are materials which possess unique properties and undergo biodegra-dation under specific conditions. Bio-composites belong to the group of materials produced with the use of renewable raw materials. They contain reinforcement, mainly in the form of natural fiber, which has high stiffness and resistance; filler powders are less frequently used. Significant features of natural fibers are elongation, density, thermal...
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The effect of pre-hydrogen charging on corrosion behaviour of superduplex stainless steel welded joints
PublikacjaThe paper presents results of research undertaken to determine the influence of hydrogen on passivity and corrosion resistance of 2507 super duplex stainless steel welded joints. Butt welded joints were made with low heat input using flux corded arc welding (FCAW) method. Coupons of 5.0 x 5.0 mm were cut from the welded joints containing weld metal (WM), heat affected zone (HAZ) and parent metal (PM). Hydrogen was introduced...
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EFFECT OF WORKING FLUID SELECTION ON THERMAL PERFORMANCE OF HEAT EXCHANGER FILLED BY THE POROUS MATERIAL
PublikacjaThermal management of electronics semiconductor technologies that are located i.e. in a novel marine power plants or computer server rooms become very important issue for designers of such systems. Motivation and need for research in development of novel cooling strategies for modern electronics is of paramount importance. Heat exchangers filled by the porous material are a novel research topic in current heat pipe science. The...
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On photovoltaic effect in hybrid heterojunction formed from palladium phthalocyanine and titanium dioxide layers
PublikacjaPraca omawia własności fotowoltaiczne hybrydowego heterozłączy utworzonego z ftalocyjaniny palladu i dwutlenku tytanu. Warstwy TiO2 otrzymano metodą zol-żel, a warstwę organiczną nanoszono metodą próżniowego naparowywania. W pracy przedstawione są charakterystyki prądowo-napięciowe, zależność prądu zwarcia i napięcia rozwarcia od natężenia oświetlenia oraz spektralna charakterystyka prądu zwarcia.
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ENVIRONMENTAL DEGRADATION OF DISSIMILAR AUSTENITIC 316L AND DUPLEX 2205 STAINLESS STEELS WELDED JOINTS
PublikacjaThe paper describes structure and properties of dissimilar stainless steels welded joints between duplex 2205 and austenitic 316L steels. Investigations were focused on environmentally assisted cracking of welded joints. The susceptibility to stress corrosion cracking (SCC) and hydrogen embrittlement was determined in slow strain rate tests (SSRT) with the strain rate of 2.2 × 10–6 s–1. Chloride-inducted SCC was determined in the...
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Local buckling of compressed flange of cold-formed channel members made of aluminum alloy
PublikacjaThe paper deals with local buckling of a compressed single flange of thin-walled channel cold- formed columns and beams made of aluminum alloy. Material is described by means of the Ramberg-Osgood constitutive equation. Axial compression of the columns and beams undergoing bending is taken into consid- eration. A simple model of the member flange in the form a long beam elastically connected to the web is used to find the critical...