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1,4,7,10-Tetraazacyclododecane incorporating salicyli acid moieties. Synthesis and properties
PublikacjaPochodne 1,4,7,10-tetraazacyklododekanu są związkami które znalazły szerokie zastosowanie w wielu dziedzinach: medycynie, chemii, farmacji, ochronie środowiska itd. Właściwości fizykochemiczne poszczególnych związków determinowane są przez pierścień makrocykliczny i podstawniki. Kwas salicylowy i salicylamid tworzą kompleksy chelatowe z kationami II grupy jak również z metalami przejściowymi. W reakcji acylowania cyklenu pochodnymi...
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Hydrothermal synthesis of vanadium ammonium compounds – the crucial role of the pressure
PublikacjaDue to the structural diversity and chemical activity, vanadium oxides and their derivatives are continuingly in the great interest of scientist. In a large family of vanadium compounds, one of the most interesting are ammonium vanadates (with the general formula (NH4)xVyOz). They have received much attention because of their promising application as cathode material in mono- and multivalent-ion batteries [1]. Hydrothermal synthesis...
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Synteza i właściwości nowych pochodnych 1,4,7,10-tetraazacyklododekanu
PublikacjaCelem pracy była synteza i zbadanie właściwości pochodych 1,4,7,10-tetraazacyklododekanu (cyklenu). Otrzymano trzy grupy związków: alkilowe pochodne cyklenu, acylowe pochodne cyklenu i pochodne posiadające w swojej budowie ugrupowanie azowe. Acylowe pochodne zostały zsyntezowane w reakcji z wykorzystaniem p-nitrofenylowych estrów aktywnych, co nie było do tej pory stosowane w chemii cyklenu. Jest to jednoetapowa reakcja w wyniku...
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Zastosowanie techniki GC-FPD do oznaczania związków cynoorganicznych w próbkach osadów dennych pobranych w morskim porcie Gdańsk oraz w morskim porcie Gdynia
PublikacjaObecność tributylocyny (TBT-tributyltin) w osadach morskich, a w szczególności w osadach portowych wynika głównie z zastosowania tego związku w farbach do zabezpieczania kadłubów statków przed porastaniem przez florę i faunę morską. Związek ten uwolniony do środowiska wodnego ulega kumulacji głównie w osadach dennych. Wydobywanie lub przemieszczanie tych osadów w trakcie prac pogłębieniowych może prowadzić do poważnych zagrożeń...
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Molecular Biology of Meniscal Healing: A Narrative Review
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The significance of the properties of water for the working cycle of the kinesin molecular motor
PublikacjaExplicit solvent molecular dynamics simulations were performed in this study to investigate and discuss several aspects of the influence of the properties of water on the working cycle of a molecular motor from the kinesin superfamily. The main objects of attention were: the binding of the neck linker and the association of the kinesin and the tubulin. The docking of the neck linker is considered a crucial event during the working...
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Long range molecular dynamics study of regulation of eukaryotic glucosamine-6-phosphate synthase activity by UDP-GlcNAc
PublikacjaGlucosamine-6-phosphate (GlcN-6-P) synthase catalyses the first and practically irreversible step in hexosamine metabolism. The final product of this pathway, uridine 5' diphospho N-acetyl-D-glucosamine (UDPGlcNAc), is an essential substrate for assembly of bacterialand fungal cell walls. Moreover, the enzyme is involved in phenomenon of hexosamine induced insulin resistance in type II diabetes, which makes it a potential target...
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CMGNet: Context-aware middle-layer guidance network for salient object detection
PublikacjaSalient object detection (SOD) is a critical task in computer vision that involves accurately identifying and segmenting visually significant objects in an image. To address the challenges of gridding issues and feature...
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Performance of a single layer fuel cell based on a mixed proton-electron conducting composite
PublikacjaMany of the challenges in solid oxide fuel cell technology stem from chemical and mechanical incompatibilities between the anode, cathode and electrolyte materials. Numerous attempts have been made to identify compatible materials. Here, these challenges are circumvented by the introduction of a working single layer fuel cell, fabricated from a composite of proton conducting BaCe0.6Zr0.2Y0.2O3-δ and a mixture of semiconducting...
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Electron-impact dissociation of molecular hydrogen: benchmark cross sections
PublikacjaWe present a joint experimental and theoretical investigation of a fundamental process in atomic and molecular physics: electron impact excitation of molecular hydrogen’s (H2) most dominant transition (X1Σg+ → b3Σu+). Excitation of this state is by far the main channel that causes the dissociation of H2 into H + H atoms at low energies. The Convergent Close-Coupling (CCC) calculations predicted significant, more than factor of...
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Application of gas chromatographic data and 2D molecular descriptors for accurate global mobility potential prediction
PublikacjaMobility is a key feature affecting the environmental fate, which is of particular importance in the case of persistent organic pollutants (POPs) and emerging pollutants (EPs). In this study, the global mobility classification artificial neural networks-based models employing GC retention times (RT) and 2D molecular descriptors were constructed and validated. The high usability of RT was confirmed based on the feature selection...
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Hydrogen Embrittlement and Oxide Layer E ect in the Cathodically Charged Zircaloy-2
PublikacjaThe present paper is aimed at determining the less investigated effects of hydrogen uptake on the microstructure and the mechanical behavior of the oxidized Zircaloy-2 alloy. The specimens were oxidized and charged with hydrogen. The different oxidation temperatures and cathodic current densities were applied. The scanning electron microscopy, X-ray electron diffraction spectroscopy, hydrogen absorption assessment, tensile, and...
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Investigation of the Few‐Layer Black Phosphorus Degradation by the Photonic Measurements
PublikacjaFew-layer black phosphorus (FLBP) is a 2D material that gains worldwide interest for its possible applications, mainly in electronics and optoelec-tronics. However, as FLBP is prone to a degradation process under envi-ronmental conditions, there is a need for a monitoring method allowing investigation of its surface quality. Among many techniques, optoelectronic ones have unique advantages of fast response, non-contact, and non-invasive...
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Identification of 1H‐indene‐(1, 3, 5, 6)‐tetrol derivatives as potent pancreatic lipase inhibitors using molecular docking and molecular dynamics approach
PublikacjaPancreatic lipase is a potential therapeutic target to treat diet-induced obesity in humans, as obesity-related diseases continue to be a global problem. Despite intensive research on finding potential inhibitors, very few compounds have been introduced to clinical studies. In this work, new chemical scaffold 1H-indene-(1,3,5,6)-tetrol was proposed using knowledge-based approach, and 36 inhibitors were derived by modifying its...
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Equivalent single-layer models in deformation analysis of laminated multilayered plates
PublikacjaThe performance of selected Equivalent Single-Layer (ESL) models is evaluated within several classical benchmark tests for linear static analysis of multi-layered plates. The authors elaborated their own Finite Element software based on the first-order shear deformation theory (FOSD) with some modifications incorporated including a correction of the transverse shear stiffness and an application of zig-zag type functions. Seven...
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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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Mechanical Properties of Twisted Carbon Nanotube Bundles with Carbon Linkers from Molecular Dynamics Simulations
PublikacjaThe manufacturing of high-modulus, high-strength fibers is of paramount importance for real-world, high-end applications. In this respect, carbon nanotubes represent the ideal candidates for realizing such fibers. However, their remarkable mechanical performance is difficult to bring up to the macroscale, due to the low load transfer within the fiber. A strategy to increase such load transfer is the introduction of chemical linkers...
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Determination of the refractive index and wavelength‐dependent optical properties of few‐layer CrCl3 within the Fresnel formalism
PublikacjaBased on previous reports on the optical microscopy contrast of mechanically exfoliated few layer CrCl3 transferred on 285 nmand 270 nmSiO2 on Si(100), we focus on the experimental determination of an effective mean complex refractive index via a fitting analysis based on the Fresnel equations formalism. Accordingly, the layer and wavelength-dependent absorbance and reflectance are calculated. Layer and wavelength-dependent optical...
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Molecular dynamics of fentanyl bound to μ-opioid receptor
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Mechanical Behavior of Bi-Layer and Dispersion Coatings Composed of Several Nanostructures on Ti Substrate
PublikacjaThree coatings suitable for biomedical applications, including the dispersion coating composed of multi-wall carbon nanotubes (MWCNTs), MWCNTs/TiO2 bi-layer coating, and MWCNTs-Cu dispersion coating, were fabricated by electrophoretic deposition (EPD) on Ti Grade II substrate. Optical microscopy, scanning electron microscopy, energy-dispersive X-ray spectroscopy, and nanoindentation were applied to study topography, chemical, and...
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Molecular Dynamics to Predict Cryo-EM: Capturing Transitions and Short-Lived Conformational States of Biomolecules
PublikacjaSingle-particle cryogenic electron microscopy (cryo-EM) has revolutionized the field of the structural biology, providing an access to the atomic resolution structures of large biomolecular complexes in their near-native environment. Today’s cryo-EM maps can frequently reach the atomic-level resolution, while often containing a range of resolutions, with conformationally variable regions obtained at 6 Å or worse. Low resolution...
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Positron collisions with molecular hydrogen: cross sections and annihilation parameters calculated using theR-matrix with pseudo-states method
PublikacjaThe molecular R-matrix with pseudo-states (MRMPS) method is employed to study positron collisions with H2. The calculations employ pseudo-continuum orbital sets containing up to h (l = 5) functions. Use of these high l functions is found to give converged eigenphase sums. Below the positronium formation threshold, the calculated cross sections agree with other high-accuracy theories and generally with the measurements. Calculation...
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The accretion of the new ice layer on the surface of hexagonal ice crystal and the influence of the local electric field on this process
PublikacjaThe process of creation of a new layer of ice on the basal plane and on the prism plane of a hexagonal ice crystal is analyzed. It is demonstrated that the ordering of water molecules in the already existing crystal affects the freezing. On the basal plane, when the orientations of water molecules in the ice block are random, the arrangement of the new layer in a cubic manner is observed more frequently — approximately 1.7 times...
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Chitosan-Based Membranes as Gentamicin Carriers for Biomedical Applications — Influence of Chitosan Molecular Weight
PublikacjaOver the past decade, much attention has been paid to chitosan as a potential drug carrier because of its non-toxicity, biocompatibility, biodegradability and antibacterial properties. The effect of various chitosan characteristics on its ability to carry different antibiotics is discussed in the literature. In this work, we evaluated the influence of the different molecular weights of this polymer on its potential as an antibacterial...
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Molecular dynamics and verisimilitude - to what extent can one trust a computational simulation?
PublikacjaFor the last several tens of years, computer simulations have become of undeniable importance. Molecular Dynamics (MD) simulation techniques are used to examine the phenomena which occur at the level that cannot be observed directly. Thus, they can be successfully exploited in many different scientific fields such as: materials science, applied mathematics and theoretical physics, biochemistry, biophysics or drug design. Despite...
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Systematic Study of Hydration Patterns of Phosphoric(V) Acid and Its Mono-, Di-, and Tripotassium Salts in Aqueous Solution
PublikacjaSpektroskopia oscylacyjna FTIR w zakresie drgania OD cząsteczki HDO została zastosowana do zbadania różnych form fosforanów w kolejności malejącego stopnia protonacji: H3PO4, KH2PO4, K2HPO4, K3PO4. HDO rozcieńczona izotopowo w H2O została otrzymana przez dodanie odpowiednich ilości wody ciężkiej (D2O) do roztworów w wodzie zwykłej. Do wyizolowania widm HDO zaburzonej przez substancję rozpuszczoną zastosowano metodę widm różnicowych....
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Advanced Potential Energy Surfaces for Molecular Simulation
PublikacjaAdvanced potential energy surfaces are defined as theoretical models that explicitly include many-body effects that transcend the standard fixed-charge, pairwise-additive paradigm typically used in molecular simulation. However, several factors relating to their software implementation have precluded their widespread use in condensed-phase simulations: the computational cost of the theoretical models, a paucity of approximate models...
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Thermal and hydraulic phenomena in boundary layer of minijets impingement on curved surfaces
PublikacjaPresented work considers flow and thermal phenomena occurring during the single minijet impingement on curved surfaces, heated with a constant heat flux, as well as the array of minijets. Numerical analyses, based on the mass, momentum and energy conservation laws, were conducted, regarding single phase and two-phase simulations. Focus was placed on the proper model construction, in which turbulence and boundary layer modeling...
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Microporous Polyurethane Thin Layer as a Promising Scaffold for Tissue Engineering
PublikacjaThe literature describes that the most efficient cell penetration takes place at 200–500 µm depth of the scaffold. Many different scaffold fabrication techniques were described to reach these guidelines. One such technique is solvent casting particulate leaching (SC/PL). The main advantage of this technique is its simplicity and cost efficiency, while its main disadvantage is the scaffold thickness, which is usually not less than...
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Wear Resistance Enhancement of Al6061 Alloy Surface Layer by Laser Dispersed Carbide Powders
PublikacjaIn this paper, results of the experimental study on improving wear resistance in sliding friction of Al-based alloy are presented. The technique used involves the formation of a metal matrix composite (MMC) in the alloy surface layer by laser dispersion of carbide powders such as WC, TiC and SiC. For WC and TiC MMC surface coatings fabricated under conditions typical for most of the technologically relevant solid-state lasers (wavelength...
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Molecular Umbrellas Modulate the Selective Toxicity of Polyene Macrolide Antifungals
PublikacjaAntifungal polyene macrolide antibiotics Amphotericin B (AmB) and Nystatin (NYS) were conjugated through the ω-amino acid linkers with diwalled “molecular umbrellas” composed of spermidine-linked deoxycholic or cholic acids. The presence of “umbrella” substituents modulated biological properties of the antibiotics, especially their selective toxicity. Some of the AmB-umbrella conjugates demonstrated antifungal in vitro activity...
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Real-Time PCR: molecular technique of many applications
PublikacjaReal-Time PCR is a sensitive DNA amplification technique initially applied in genetics and molecular biology. It enables in vivo copying of the selected DNA fragment (flanked by two primers) by the thermostable polymerase (in the presence of magnesium ions and deoxynucleotide triphosphates) and simultaneous measurement of the fluorescence. For one or more specific sequences in a DNA sample, real-time PCR enables both detection...
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Superconductivity in three-layer Na0.3CoO2·1.3H2O
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Analysis of nonlinear generation in bubble layer
PublikacjaRozważano zagadnienie liniowego i nieliniowego rozpraszania w warstwie z pęcherzykami. Badania numeryczne dotyczyły rozpraszania koherentnego i różnych własności rozchodzenia się fal wewnątrz warstwy z pęcherzykami jak odbicie od brzegu, dyspersja, tłumienie. Badania dla różnych rozkładów pęcherzyków przeprowadzono w oparciu o równanie Rayleigha-Plesseta.
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Modeling of nonlinear generation in a bubble layer
PublikacjaPraca prezentuje numeryczne podejście do zagadnienia liniowego i nieliniowego rozpraszania w warstwie z pęcherzykami. Badania numeryczne niekoherentnego rozpraszania wykonano stosując metodę Monte Carlo. Propagację i wsteczne rozpraszanie sygnałów badano w oparciu o równanie Rayleigha-Plesseta.
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High - voltage thin - layer fuses
PublikacjaZaprezentowano nową technologię i konstrukcję bezpieczników wysokonapięciowych wykorzystując technologie stosowane w mikroelektronice. Cienką warstwę topika naniesiono na quasiceramiczne podłoże. Wykonane modele bezpieczników charakteryzują się wysoką pewnością działania oraz małymi stratami I2t.
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Electrochemical analysis of aluminium passive layer
PublikacjaZbadano proces pękania warstwy pasywnej na aluminium dla liniowo narastających naprężeń rozciągających oraz różnych warunków elektrochemicznych. Badania prowadzono w 0.1M NaCl metodą dynamicznej elektrochemicznej spektroskopii impedancyjnej przy różnych poziomach polaryzacji anodowej. Określono progową wartość naprężeń, przy której następowało zniszczenie warstwy pasywnej wskutek działania sił rozciągających.
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Superconductivity in three-layer Na0.3CoO2*1.3H2O
PublikacjaOdkryto nadprzewodnictwo w trójwarstwowym związku uwodnionego sodowo -kobaltowego tlenku Na0.3CoO2 * 1.3H2O. Opisany został sposób syntezy, badania strukturalne (XRD i TGA) a także badania podatności magnetycznej.
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Quest for the Molecular Basis of Improved Selective Toxicity of All-Trans Isomers of Aromatic Heptaene Macrolide Antifungal Antibiotics
PublikacjaThree aromatic heptaene macrolide antifungal antibiotics, Candicidin D, Partricin A (Gedamycin) and Partricin B (Vacidin) were subjected to controlled cis-trans to all trans photochemical isomerization. The obtained all-trans isomers demonstrated substantially improved in vitro selective toxicity in the Candida albicans cells: human erythrocytes model. This effect was mainly due to the diminished hemotoxicity. The molecular modeling...
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Capillary Electrophoresis in Determination of Low Molecular Mass Organic Acids
PublikacjaThis paper presents overviews the capabilities of capillary electrophoretic techniques to determine low molecular mass organic acids in a variety of aqueous, gas and solid samples. It mainly focuses on short - chain carboxylic acids containing one or more carboxylic groups and possibly some other functional groups (hydroxyl, keto-, amino- etc.). Finally the procedures applied to the determine the acids in different matrices are...
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Long range molecular dynamics study of interactions of the eukaryotic glucosamine-6-phosphate synthase with fructose-6-phosphate and UDP-GlcNAc
PublikacjaGlucosamine-6-phosphate synthase (EC 2.6.1.16) is responsible for catalysis of the first and practically irreversible step in hexosamine metabolism. The final product of this pathway, uridine 5 diphospho Nacetyl- d-glucosamine (UDP-GlcNAc), is an essential substrate for assembly of bacterial and fungal cell walls. Moreover, the enzyme is involved in phenomenon of hexosamine induced insulin resistance in type II diabetes, which...
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Procesy termiczne i chemiczne w recyklingu ogniw i modułów fotowoltaicznych z krystalicznego krzemu
PublikacjaW pracy przedstawiono opracowaną technologię kompleksowego recyklingu wyeksploatowanych, zużytych lub uszkodzonych ogniw fotowoltaicznych (PV) z krystalicznego krzemu. Opracowano szereg technik i procesów technologicznych, odmiennych dla etapu delaminacji (separacji) i oczyszczania. Przedstawiono opracowane koncepcje, metody badawcze oraz rezultaty badań nad recyklingiem krzemowych ogniw i modułów fotowoltaicznych. Zaproponowano...
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Cross-layer integration of network mechanisms for increasing efficiency of multimedia session support in IEEE 802.11s environment
PublikacjaWith an IEEE 802.11 wireless networks operating in Point-to-Multipoint mode being the most popular WLAN access technology employed today, it can be expected that a Wireless Mesh Network (WMN) based on the technology can provide significant advantages for such network systems. The IEEE 802.11s standard amendment provides the comprehensive set of mechanisms required to implement and deploy a WMN utilizing this widely popular technology....
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Biophotonic low-coherence sensors with boron-doped diamond thin layer
PublikacjaLow-coherence sensors using Fabry-Perot interferometers are finding new applications in biophotonic sensing, especially due to the rapid technological advances in the development of new materials. In this paper we discuss the possibility of using boron-doped nanodiamond layers to protect mirror in a Fabry-Perot interferometer. A low-coherence sensor using Fabry-Perot interferometer with a boron-doped nanodiamond (B-NCD) thin protective...
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Evaluation of the Cathodic Electrodeposition Effectiveness of the Hydroxyapatite Layer Used in Surface Modification of Ti6Al4V-Based Biomaterials
PublikacjaThe important issue associated with the design and the fabrication of the titanium and titanium alloy implants is the increase of their biointegration with bone tissue. In the presented paper, the research results concerning the conditions used in the cathodic deposition of hydroxyapatite on the surface Ti6Al4V substrates primarily modified by the production of TiO2 nanoporous coatings, TiO2 nanofibers, and titanate coatings, are...
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Measurements of ASON/GMPLS connection control layer performance according to the ETSI methodology
PublikacjaMeasurements of performance have always been crucial for evaluation of telecommunication systems, especially for implementation of network control elements responsible for connection handling which regards to bandwidth reservation, modification and release. That problem also arises in Automatically Switched Optical Network/Generalized Multiprotocol Label Switching (ASON/GMLPS) architecture, which is considered as one of the components...
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ortho-Fluorobenzanilides and ortho-fluorothiobenzanilides: Molecular conformations and crystal packing
PublikacjaSeries of 2-fluoro and 2,6-difluorobenzanilides and their thiobenzanilide analogs have been synthesized to investigate the influence of the fluorine atom on their crystal structures and self-assembly in the crystal lattice. The X-ray analysis of the single crystal revealed that the synthesized molecules adopt a geometry being deflected from planarity. The deflection was investigated by analysis of dihedral angles between mean planes...
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Changes of Conformation in Albumin with Temperature by Molecular Dynamics Simulations
PublikacjaThis work presents the analysis of the conformation of albumin in the temperature range of 300K – 312K, i.e., in the physiological range. Using molecular dynamics simulations, we calculate values of the backbone and dihedral angles for this molecule. We analyze the global dynamic properties of albumin treated as a chain. In this range of temperature, we study parameters of the molecule and the conformational entropy derived from...
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Positron scattering on molecular hydrogen: Analysis of experimental and theoretical uncertainties
PublikacjaExperiments performed in recent years on positron scattering from molecular hydrogen indicated a rise of the total cross section in the limit of zero energy, but essentially disagree on the amplitude of this rise. Mitroy and collaborators [J.-Y. Zhang et al., Phys. Rev. Lett. 103, 223202 (2009)] predicted a scattering length somewhat different from values deduced experimentally. Using a Markov chain Monte Carlo modified effective...
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Data Partitioning and Task Management in the Clustered Server Layer of the Volunteer-based Computation System
PublikacjaWhile the typical volunteer-based distributed computing system focus on the computing performance, the Comcute system was designed especially to keep alive in the emergency situations. This means that designers had to take into account not only performance, but the safety of calculations as well. Quadruple-layered architecture was proposed to separate the untrusted components from the core of the system. The main layer (W) consists...