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Wyniki wyszukiwania dla: Potential energy surfaces
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Synthesis of phosphono and phosphate derivatives of hydroxyimino-D-alditols as new potential antifungal agents
PublikacjaIn search for new effective we antyfungals we focus on two enzymes involved in biosynthesis of the fungal cell wall. The first enzyme is glucosamine-6-phosphate (GlmS), which catalyzes transformation of D-fructose-6-phosphate (Fru-6P) to D-glucosamine-6-phodphate (GlcN-6P) in the chitin biosynthesis pathway. The second enzyme is phosphomannose isomerase (PMI) repored to play a crucial role in biosynthesis of many mannosylated structures,...
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Effects of Ca2+, Mg2+, Na+, and K+ substitutions on the microstructure and electrical properties of GdCoO3 ceramics
PublikacjaGdCoO3-δ, Gd0.975Na0.025CoO3-δ, Gd0.98K0.02CoO3-δ, Gd0.98Ca0.02CoO3-δ, and GdCo0.99Mg0.01O3-δ ceramics were prepared via a solid-state reaction route. Among the dopants studied, substitution with Ca2+ slightly enhanced the densfication of GdCoO3 ceramics. All the lattice parameters of the doped ceramics were larger than those of pure GdCoO3-δ ceramic (a = 5.223 Å, b = 5.389 Å and c = 7.451 Å), and their cell volumes increased by...
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Noise Generated by Tyres Designet for Electric Vehicles - Results of Laboratory Experiments
PublikacjaA few years ago, electric and hybrid vehicles were rarely seen on public roads and were considered more as exotic curiosities or even as a sign of extravagance than a practical means of transport. Nowadays the situation has changes significantly. This was caused both by the technical development and legislative actions, as well as the organizational nature promoting the purchace and use of low emission vehicles. Electric vehicles...
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Electrochemically assisted deposition of hydroxyapatite on Ti6Al4V substrates covered by CVD diamond films — Coating characterization and first cell biological results
PublikacjaAlthough titaniumand its alloys are widely used as implant material for orthopedic and dental applications they show only limited corrosion stability and osseointegration in different cases. The aim of the presented research was to develop and characterize a novel surface modification system from a thin diamond base layer and a hydroxyapatite (HAp) top coating deposited on the alloy Ti6Al4V widely used for implants in contact with bone....
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Design and Preparation of Magnetically-Oriented Poly(styr-co-MMA)-3MPS Capped Fe(ZnO) Hybrid Microspheres for Ion Exchange Removal of Toxic Pollutants from Wastewater
PublikacjaIn this work, polymeric microspheres derived from polystyrene-co-methyl methacrylate embedded with magnetic ZnO nanoparticles (poly(styrene-co-MMA)-3MPS-Fe (ZnO)) were synthesized using the suspension polymerization method. The surfaces of polymeric Fe(ZnO) microspheres were improved by functionalization with amino and sulphonate groups. The physicochemical analysis indicated a large number of positively charged (anion exchange)...
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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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Turning maneuver as a potential cause of the next stability failure mode for a ship in operation
PublikacjaThe only formal stability-related requirement referring to a turning maneuver of a ship results from the IS Codeand its application is limited to passenger ships only. The goal of the adopted criterion is to prevent an excessiveangle of heel in turn. Likewise, the remaining prescriptive criteria, this one is simply based on the concept ofa threshold that must not be exceeded. In this case, the angle of heel...
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Energy Management for PV Powered Hybrid Storage System in Electric Vehicles Using Artificial Neural Network and Aquila Optimizer Algorithm
PublikacjaIn an electric vehicle (EV), using more than one energy source often provides a safe ride without concerns about range. EVs are powered by photovoltaic (PV), battery, and ultracapacitor (UC) systems. The overall results of this arrangement are an increase in travel distance; a reduction in battery size; improved reaction, especially under overload; and an extension of battery life. Improved results allow the energy to be used efficiently,...
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Proposal of edge-area form removal of cylindrical surfaces containing wide dimples by application of various robust processing techniques
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A novel approach to energy safety improvement in the marine power plants with active power surge compensator
PublikacjaPaper raises a point of power surges and theirs adverse effects in the marine power plants. The article explains a source of surges appearance, and presents measurements carried out on a modern ship. It discusses effects of dynamic power transients on the ship’s energy safety. Finally it proposes, a novel approach for power surge elimination, based on medium voltage active conditioner. As well as it propose the topology and control...
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A COMPREHENSIVE REVIEW OF LIFE CYCLE ASSESSMENT AND ENERGY EFFICIENCY IN 3D PRINTING FOR CONSTRUCTION: CURRENT STATE, BENEFITS, LIMITATIONS, AND FUTURE OUTLOOK
PublikacjaThe agenda of Industry 4.0 strongly affects design and construction at all its phases, and three-Dimensional Printing (3DP) is an essential part of it. The emerging technology has the potential to become a more valid and accepted form of construction. This research is based on a literature review regarding the relationships between the concepts of Life Cycle Assessment (LCA) and energy efficiency for 3DP in construction research...
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Polyurethanes as a Potential Medical-Grade Filament for Use in Fused Deposition Modeling 3D Printers – a Brief Review
PublikacjaThe possibility of using 3D printing technology (3DP) in medical field is a kind of revolution in health care. This has contributed to a rapid growth in demand for 3D printers, whose systems and materials are adapted to strict medical requirements. In this paper, we report a brief review of polyurethanes as a potential medical-grade filament for use in Fused Deposition Modeling (FDM) 3D printer technology. The advantages of polyurethanes...
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Performance of the AMOEBA Water Model in the Vicinity of QM Solutes: A Diagnosis Using Energy Decomposition Analysis
PublikacjaThe importance of incorporating solvent polarization effects into the modeling of solvation processes has been well-recognized, and therefore a new generation of hybrid quantum mechanics/molecular mechanics (QM/MM) approaches that accounts for this effect is desirable. We present a fully self-consistent, mutually polarizable QM/MM scheme using the AMOEBA force field, in which the total energy of the system is variationally minimized...
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Methodology for determining the elemental composition, as well as energy and ignition properties of the low-sulfur marine fuels
PublikacjaThe key metrological issue of substance and energy balance in research engines is the precise determination of the elemental composition of the applied fuel and its net calorific value. This makes it possible to calculate the amount of heat brought with the fuel into the combustion chamber, as well as the amount and gas composition of the exhaust. However, to fully assess the energy quality of the fuel used, its ignition properties...
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Mathematical model of the energy consumption calculation during the pine sawn wood (Pinus sylvestris L.) drying process
PublikacjaThe article presents the modification of the existing mathematical model to calculate energy consumption during conventional drying process. Apart from energy consumption the model permits to estimate the time of high-temperature drying process. The drying medium is air and superheated steam mixture. The obtained calculation results were compared with conducted experimental tests of drying square-edged sawn sapwood timber (Pinus...
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Theoretical and experimental study on scattering of low-energy electrons by dimethyl and diethyl ethers
PublikacjaWe report a joint theoretical and experimental investigation on low-energy electron scattering by dimethyl and diethyl ethers. The experimental elastic differential cross sections were measured at impact energies from 1 eV up to 30 eV and scattering angle range of 10◦ to 130◦. Theoretical elastic differential, integral and momentum-transfer cross sections are calculated at impact energies up to 30 eV, employing the Schwinger multichannel...
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Investigating Fuel Injection Strategies to Enhance Ship Energy Efficiency in Wave Conditions
PublikacjaThe prediction of fuel consumption and resulting transportation costs is a crucial stage in ship design, particularly for conditions involving motion in waves. This study investigates the real-time fuel consumption of a container ship when sailing in waves. The overall ship performance is evaluated using a novel non-linear coupled hull-engine-propeller interaction model. A series of towing tank experiments for hull resistance in...
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Embedded system using Bluetooth Low Energy sensors for smart farming applications
PublikacjaThe main goal of this Bachelor of Engineering project titled Embedded system using Bluetooth Low Energy sensors for smart farming applications is to create a prototype of a system consistent with Agriculture 4.0 concept using Bluetooth Low Energy (BLE) technology. Developed solution shall be easy in implementation and its main functionality shall be periodic gathering of data from environmental sensors...
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Processing of Polyester-Urethane Filament and Characterization of FFF 3D Printed Elastic Porous Structures with Potential in Cancellous Bone Tissue Engineering
PublikacjaThis paper addresses the potential of self-made polyester-urethane filament as a candidate for Fused Filament Fabrication (FFF)-based 3D printing (3DP) in medical applications. Since the industry does not provide many ready-made solutions of medical-grade polyurethane filaments, we undertook research aimed at presenting the process of thermoplastic polyurethane (TPU) filament formation, detailed characteristics, and 3DP of specially...
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Molecular docking studies towards development of novel Gly-Phe analogs for potential inhibition of Cathepsin C (dipeptidyl peptidase I).
PublikacjaCathepsin C is a cysteine protease required for activation of various pro-inflammatory serine proteases and, essentially, is of interest as a therapeutic target. Cathepsin C coordinate system was employed as a model to study the interaction of some already available inhibitors of Cathepsin C. Compounds containing Gly-Phe fragment with functional groups at its ends were designed by knowledge based approach. Using AutoDock and...
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Effect of Linear Energy and Microstructure on the Content of Residual Hydrogen in Welded Joints made of Superduplex Steels
PublikacjaThe article presents tests concerning the content of retained hydrogen present in FCAW and SAW welded joints made of superduplex steel. The use of various welding technologies resulted in the obtainment of welds having different microstructures and ferrite contents. Measurements of retained hydrogen present in joints (performed using the complete combustion method) revealed various contents of hydrogen in the base material and...
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Low-energy positron scattering from DNA nucleobases: the effects from permanent dipoles
PublikacjaAb initio quantum calculations for low-energy positron scattering from gas-phase isolated molecular nucleobases which are part of the DNA structure are presented and discussed over the range of 1 eV to 25 eV. The calculations report the integral cross sections (ICSs) and the momentum-transfer cross sections (MTCSs) for Adenine, Guanine, Thymine and Cytosine. The calculations show very clearly the important role of the dominant...
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Low-energy positron scattering from gas-phase pyrimidine: A quantum treatment of the dynamics and a comparison with experiments
PublikacjaWe are reporting detailed quantum scattering calculations that describe the diffusion of a beam of low-energy positrons interacting with the pyrimidine target as a gas-phase partner. The calculations have employed an essentially ab initio model for the short-range correlation interaction and for the electrostatic interaction of an impinging positron and the electron+nuclear structure of the target molecule at its equilibrium geometry.
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Large-Scale and Low-Cost Motivation of Nitrogen-Doped Commercial Activated Carbon for High-Energy-Density Supercapacitor
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An analytical four-layer horizontal electric current dipole model for analysing underwater electric potential in shallow seawater
PublikacjaThe paper presents a new analytical four‑layer (air–water–bottom–non‑conductive layer) horizontal electric dipole model which allows an accurate approximation of ship’s Underwater Electric Potential (UEP) from a sufficient depth in shallow coastal marine waters. The numerical methods, usually Finite Element Method (FEM) or Boundary Elements Method (BEM), are typically used to estimate the electric field and the distribution of...
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Voltage variations and their reduction in a rural low-voltage network with PV sources of energy
PublikacjaRenewable sources of energy (RES), especially photovoltaic (PV) micro-sources, are very popular in many countries. This way of clean power production is applied on a wide scale in Poland as well. The Polish legal regulations and tariffs specify that every prosumer in a low-voltage network may feed this network with a power not higher than the maximum declared consumed power. In power networks with RES, the voltage level changes...
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Starter for Voltage Boost Converter to Harvest Thermoelectric Energy for Body-Worn Sensors
PublikacjaThis paper examines the suitability of selected configurations of ultra-low voltage (ULV) oscilla-tors as starters for a voltage boost converter to harvest energy from a thermoelectric generator (TEG). Important properties of particularly promising configurations, suitable for on-chip imple-mentation are compared. On this basis, an improved oscillator with a low startup voltage and a high output voltage swing is proposed. The applicability...
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Water needs of production of biomass for energy in Poland
PublikacjaPrzedstawiono polskie zamierzenia polityczne dotyczące rozwoju produkcji biomasy do celów energetycznych. Produkcja biomasy wymagać będzie zwiększonego zużycia wody przez rośliny. Wprawdzie w Polsce potrzeby wodne roślin energetycznych będą 2-3 krotnie niższe niż w krajach śródziemnomorskich, tym niemniej opady atmosferyczne w Polsce będą niewystarczające i potrzeby wodne wymagać będą nawodnień na poziomie 50% aktualnych opadów...
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Mechanism for Damage to DNA by Low-Energy Electrons
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Energy levels in CaWO4:Tb3+ at high pressure
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Energy of change in commercial, innovative and inteligent spaces
PublikacjaW artykule miasto zostanie zakwalifikowane do przestrzeni komercyjnych, które charakteryzuje ciągłe dążenie do atrakcyjności. Napędza to wykorzystywanie rozwiązań innowacyjnych w zakresie kształtowania przestrzeni, będących nowym źródłem miejskiej energii. W artykule uwaga skupi się innowacyjności przestrzeni, wynikającej z udziału technologii informacyjnych, które na styku z architekturą i sztuką czynią tą przestrzeń inteligentną....
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Numerical simulation of energy buoy motion in wave
PublikacjaW pracy przedstawiono opis numerycznej metody modelowania ruchu boi energetycznej na fali. Wyniki obliczeń porównano z wynikami otrzymanymi z badań modelowych przeprowadzonych w basenie hydromechanicznym.
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Renewable and Sustainable Energy: Current State and Prospects
PublikacjaThe last two decades of the twentieth century represented a period of above-average, systematic growth of formal and informal interdependencies between economies of different countries and between world markets. The intensity, magnitude, and diversity of these interdependencies have never been recorded before in economic history, and the market transformations taking place have been referred to in the literature as the process...
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Analysis of the interfacial energy of GaAs-Si hetrostructures
PublikacjaPrzeprowadzono obliczenia numeryczne energii powierzchni heterogranicy GaAs-Si z zastosowaniem półempirycznego modelu czteroparametrycznego Acklanda. Pokazano zależność energii heterogranicy od orientacji podłoża Si. Minima energetyczne otrzymano dla orientacji Si równych (011), (133), (112) i (113) co wskazuje ich zastosowanie do epitaksjalnego wzrostu warstw GaAs.
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Low-energy electron-hexafluoropropene (C3F6) scattering
PublikacjaZmierzono przekrój czynny na rozproszenie elektronów na drobinie C3F6 a zakresie energii 0.5 - 30 eV. Zaobserwowano dwa maksima o charakterze rezonansowym dla energii 3.2 eV oraz 9.5 eV. Wykazano wyraźny wpływ fluoryzacji na otrzymywane zależności energetyczne przekroju czynnego.
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Energy optimisation in resilient self-stabilizing processes
PublikacjaW pracy rozważa się rozproszony model obliczeń, w którym struktura systemu jest reprezentowana przez graf bezpośrednich połączeń komunikacyjnych. W tym modelu podajemy nowy samostabilizujący algorytm kolorowania grafów oparty na konstrukcji drzewa spinającego. Zgodnie z naszą wiedzą jest to pierwszy algorytm z gwarantowaną wielomianową liczbą ruchów, który dokładnie koloruje grafy dwudzielne.
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Onboard Energy Storage and Power Management Systems forAll-Electric Cargo Vessel Concept
PublikacjaThis paper presents an innovative approach to the design of a forthcoming, fully electric-powered cargo vessel. This work begins by defining problems that need to be solved when designingvessels of this kind. Using available literature and market research, a solution for the design of apower management system and a battery management system for a cargo vessel of up to 1504 TEUcapacity was developed. The proposed solution contains...
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Electrochemical Stability of Few-Layered Phosphorene Flakes on Boron-Doped Diamond: A Wide Potential Range of Studies in Aqueous Solutions
PublikacjaTwo-dimensional phosphorene has attracted great interest since its discovery as a result of its extraordinary properties. Two-dimensional single crystals of phosphorene can be useful for electrochemical (EC) sensing applications due to their enhanced surface-to-volume ratio. We proposed to investigate the electrochemical performance of phosphorene deposited directly on boron-doped diamond (BDD) electrodes. Noncovalent interaction...
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Double layer adhesive silicone dressing as a potential dermal drug delivery film in scar treatment
PublikacjaThe present studies focused on the evaluation of design of an adhesive silicone film intended for scar treatment. Developed silicone double layer film was examined in terms of its future relevance to therapy and applicability on the human skin considering properties which included in vitro permeability of water vapor and oxygen. In order to adapt the patches for medical use in the future there were tested such properties as...
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Linear-scaling calculation of Hartree-Fock exchange energy with Non-orthogonal Generalised Wannier Functions
PublikacjaWe present a method for the calculation of four-centre two-electron repulsion integrals in terms of localised non-orthogonal generalised Wannier functions (NGWFs). Our method has been imple- mented in the ONETEP program and is used to compute the Hartree-Fock exchange energy component of Hartree-Fock and Density Functional Theory (DFT) calculations with hybrid exchange-correlation functionals. As the NGWFs are optimised in situ...
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Combined Single Neuron Unit Activity and Local Field Potential Oscillations in a Human Visual Recognition Memory Task
PublikacjaGOAL: Activities of neuronal networks range from action potential firing of individual neurons, coordinated oscillations of local neuronal assemblies, and distributed neural populations. Here, we describe recordings using hybrid electrodes, containing both micro- and clinical macroelectrodes, to simultaneously sample both large-scale network oscillations and single neuron spiking activity in the medial temporal lobe structures...
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Indole-Acrylonitrile Derivatives as Potential Antitumor and Antimicrobial Agents—Synthesis, In Vitro and In Silico Studies
PublikacjaA series of 2-(1H-indol-2-yl)-3-acrylonitrile derivatives, 2a–x, 3, 4a–b, 5a–d, 6a–b, and 7, were synthesized as potential antitumor and antimicrobial agents. The structures of the prepared compounds were evaluated based on elemental analysis, IR, 1H- and 13NMR, as well as MS spectra. X-ray crystal analysis of the representative 2-(1H-indol-2-yl)-3-acrylonitrile 2l showed that the acrylonitrile double bond was Z-configured. All...
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Hybrid Multi-Criteria Method of Analyzing the Location of Distributed Renewable Energy Sources
PublikacjaThis paper presents the development and the application of a hybrid multi-criteria method, the combination of the Analytic Hierarchy Process (AHP), and numerical taxonomy (NT),to support the decision making on the location of distributed renewable energy sources meetingvarious types of assessment criteria. Finding criteria weights, using the AHP method, eliminates thedisadvantage of NT—which, in current form, is defined by its...
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A simplified energy dissipation based model of heat transfer for post-dryout flow boiling
Publikacjamodel for post dryout mist flow heat transfer is presented based on considerations of energy dissipation in the flow. The model is an extension of authors own model developed earlier for saturated and subcooled flow boiling. In the former version of the model the heat transfer coefficient for the liquid singlephase convection as a reference was used, due to the lack of the appropriate model for heat transfer coefficient for the...
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Effect of the let-through energy of overcurrent protective devices on the temperature of conductors during short-circuits
PublikacjaThe scope of the verification of low-voltage systems covers the earth fault loop impedance measurement. This measurement is usually performed with the use of low-value current meters, which force a current many times lower than the one occurring during a real short-circuit. Therefore, the international standard recommends consideration of the increase of resistance of conductors with the increase of temperature, which may occur...
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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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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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Utilization of rapeseed pellet from fatty acid methyl esters production as an energy source
PublikacjaRapeseed pellet – crushed seed residue from oil extraction is a by-product of fatty acid methyl esters production process. As other types of biomass, it can either be burned directly in furnaces or processed to increase its energetic value. Biomass is renewable, abundant and has domestic usage; the sources of biomass can help the world reduce its dependence on petroleum products, fossil coal and natural gas. Energetically effective...
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Novel chalcone-derived pyrazoles as potential therapeutic agents for the treatment of non-small cell lung cancer
PublikacjaLung cancer is considered to account for approximately one-fifth of all malignant tumor-related deaths worldwide and is therefore one of the most lethal malignancies. Pyrazole scaffold possesses a wide range of biological and pharmacological activities, which play important roles in medicinal chemistry. The present study reports the synthesis and in vitro biological characterization of nine pyrazoles derived from chalcones as potential...
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CD73 Expression as a Potential Marker of Good Prognosis in Breast Carcinoma
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