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Wyniki wyszukiwania dla: protein structure prediction, multiscale modeling, unres force field, free and bioinformatics-assisted modeling, replica-exchange molecular dynamics
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COMPLEXITY OF INNOVATIVE FINANCIAL PRODUCTS: THE CASE OF SYNTHETIC EXCHANGE TRADED FUNDS IN EUROPE
PublikacjaThe aim of the text is the presentation of the most important categories of exchange traded funds (ETFs) – physical and synthetic ones. A theoretical part of the text includes an overview of the main features of ETFs, the presentation of differences between physical and synthetic funds and the main risks posed by both types to their users and the whole financial systems. An empirical part focuses on the European market. Time span...
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Rheology of potato starch chemically modified with microwave-assisted reactions
PublikacjaNative potato starch was sulfated, selenated, borated, silicated and zincatated by means of microwave-assisted reactions with varying doses of relevant reagents. Resulting products were characterized involving rheological behavior of pastes, their weight-average molecular weight (Mw), and radius of gyration (Rg). Most of the pastes showed shear-thinning behavior, with the flow behavior index (n) below unity. The pastes of starch...
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Evaluation the P-Delta Effect on Collapse Capacity of Adjacent Structures Subjected to Far-field Ground Motions
PublikacjaIn urban areas, adjacent structures can be seen in any insufficient distance from each other, because of economic reasons and refusal of acquired minimum separation distance according to seismic previsions. Collapse capacity assessment of structures is one of the important objectives of performance-based seismic engineering. The purpose of this study is to consider the pounding phenomenon and P-Delta effect in seismic collapse...
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Measurements and visualization of sound field distribution around organ pipe
PublikacjaMeasurements and visualization of acoustic field around an organ pipe are presented. Sound intensity technique was applied for this purpose. Measurements were performed in free field. The organ pipe was activated with a constant air flow, produced by an external compressor, aimed at obtaining long-term steady state responses of generated acoustic signal. Sound energy distribution was measured in a defined fixed grid of points...
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Power System Dynamics. Stability and Control. 3rd edition
PublikacjaComprehensive, state-of-the-art review of information on the electric power system dynamics and stability. It places the emphasis first on understanding the underlying physical principles before proceeding to more complex models and algorithms. The book explores the influence of classical sources of energy, wind farms and virtual power plants, power plants inertia and control strategy on power system stability. The book cover...
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ARIMA vs LSTM on NASDAQ stock exchange data
PublikacjaThis study compares the results of two completely different models: statistical one (ARIMA) and deep learning one (LSTM) based on a chosen set of NASDAQ data. Both models are used to predict daily or monthly average prices of chosen companies listed on the NASDAQ stock exchange. Research shows which model performs better in terms of the chosen input data, parameters and number of features. The chosen models were compared using...
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Comparison of mass spectrometry data and bioinformatics predictions to assess the bona fide localization of proteins identified in cell wall proteomics studies
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Rhamnolipid CMC Prediction
PublikacjaRelationships between the purity, pH, hydrophobicity (log Kow) of the carbon substrate, and the critical micelle concentration (CMC) of rhamnolipid type biosurfactants (RL) were investigated using a quantitative structure–property relationship (QSPR) approach and are presented here for the first time. Measured and literature CMC values of 97 RLs, representing biosurfactants at different stages of purification, were considered....
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Intelligent Decision Forest Models for Customer Churn Prediction
PublikacjaCustomer churn is a critical issue impacting enterprises and organizations, particularly in the emerging and highly competitive telecommunications industry. It is important to researchers and industry analysts interested in projecting customer behavior to separate churn from non‐churn consumers. The fundamental incentive is a firm’s intent desire to keep current consumers, along with the exorbitant expense of gaining new ones....
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Optical fiber aptasensor for label-free bacteria detection in small volumes
PublikacjaHighly sensitive devices for fast bacteria detection are sought to be developed with the task of quantifying the worldwide problem of pathogenic bacteria and thus helping to take control over spreading bacterial infections. This work concerns a sensing solution based on microcavity in-line Mach-Zehnder interferometer (μIMZI) induced in an optical fiber. Such a device exhibits ultrahigh sensitivity to refractive index changes...
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Impact of the trap–assisted recombination in the perovskite solar cells
PublikacjaTo achieve the highest performance using perovskite solar cells it is necessary to understand all the dominant mechanisms which affect the operation of solar cell. Here, we have investigated the bulk and interface trap–assisted recombination processes in the solar cells with p–i–n architecture. These studies are based on the numerical and experimental methods to get better understanding of these physical processes. The following results...
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Modeling, run-time optimization and execution of distributed workflow applications in the JEE-based BeesyCluster environment
PublikacjaArtykuł prezentuje kompletne rozwiązanie do modelowania naukowych i biznesowych scenariuszy. statycznego i dynamicznego wyboru usług z uwzględnieniem parametrów jakościowych oraz wykonanie scenariuszy w rzeczywistym środowisku. Scenariusz jest modelowany jako acykliczny graf skierowany, w którym węzły reprezentują zadania zaś krawędzie zależności pomiędzy zadaniami. Warstwa pośrednia BeesyCluster jest wykorzystana do umożliwienia...
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Modelowanie asymetrycznego procesu walcowania blach bimetalowych = The modeling of asymetrical rolling process of bimetallic plate
PublikacjaW pracy rozważano problem płynięcia plastycznego bimetalowego pasma podczas asymetrycznego procesu walcowania blach bimetalowych. Asymetrię procesu uzyskano w wyniku wprowadzenia różnic w wartościach sił tarcia na powierzchniach styku pasma z poszczególnymi walcami.
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Numerical Modeling of Steel Surface Hardening in the Process of High Energy Heating by High Frequency Currents
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Count Data Modeling About Relationship Between Dubai Housing Sales Transactions and Financial Indicators
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The Impact of Lightning Flashes and Sprites on the Earth’s Global Electric Circuit: An Overview of Recent Modeling Results
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Modeling of the L and M x-ray line structures for tungsten in high-temperature tokamak plasmas
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Comparison of single best artificial neural network and neural network ensemble in modeling of palladium microextraction
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Brassica Napus Florescence Modeling Based on Modified Vegetation Index Using Sentinel-2 Imagery
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Fabrication and Characterization of Flexible Medical-Grade TPU Filament for Fused Deposition Modeling 3DP Technology
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Modeling and simulation of a demonstration robot fed by a modular hybrid source with the dc brushless motor drive.
PublikacjaPrzedstawiono model demonstracyjnego robota mobilnego wykonany w środowisku Matlab-Simulink. Robot napędzany jest przez dwa silniki bezszczotkowe prądu stałego. Hybrydowe źródło energii składa się z wodorowego ogniwa paliwowego PEMFC oraz banku superkondensatorów. Wyniki symulacji przedstawiają zapotrzebowanie na moc podczas znormalizowanego cyklu jazdy robota oraz zachowanie układu w zależności od struktury hybrydowego źródła...
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Spectral reflectance and transmission modeling of multi-cavity Fabry-Pérot interferometer with ZnO thin films
PublikacjaIn this paper spectral reflectance and transmission of a low-coherence fiber-optic Fabry-Pérot interferometer with thin ZnO layers is analyzed using a multi-cavity approach. In the investigated setup two standard single-mode optical fibers (SMF-28) with thin ZnO films deposited on their end-faces form an extrinsic Fabry-Pérot interferometer with air cavity. Calculations of the spectral response of the interferometer were performed...
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Modeling of Common Mode Currents Induced by Motor Cable in Converter Fed AC Motor Drives
PublikacjaInvestigation of conducted EMI generation in AC motor fed by pulse width modulated frequency converters requires to consider parasitic capacitances in converters, motor windings and feeding cables to be taken into account. Motor voltage transients and related common mode currents are significantly correlated with resonance effects occurring in load circuits. An analysis of frequency converter load impedance-frequency characteristics...
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Modeling process of planning finished product sales volumes at industrial enterprises in modern economic conditions
PublikacjaThis article presents improving the existing system of planning finished products sales volumes. The influencing factors of the sales volumes in modern economic conditions have been determined: falling world oil prices, the reduction of pipe consumption in the domestic market, the global pandemic. The algorithm of planning finished products sales volumes has been constructed. Calculations based on the Holt forecasting method has...
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Count Data Modeling About Relationship Between Dubai Housing Sales Transactions and Financial Indicators
PublikacjaIn this study, illustrating and comparing the performances of count data models such as Poisson, negative binomial (NB), Hurdle and zero-inflated models for the determination of factors affected housing sales in Dubai. Model comparisons are made via Akaike’s information criterion (AIC), the Vuong test and examining the residuals. Main purpose of this study is building reliable statistical model for relationship between Dubai housing...
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In-Out Surface Modification of Halloysite Nanotubes (HNTs) for Excellent Cure of Epoxy: Chemistry and Kinetics Modeling
PublikacjaIn-out surface modification of halloysite nanotubes (HNTs) has been successfully performed by taking advantage of 8-hydroxyquinolines in the lumen of HNTs and precisely synthesized aniline oligomers (AO) of different lengths (tri- and pentamer) anchored on the external surface of the HNTs. Several analyses, including FTIR, H-NMR, TGA, UV-visible spectroscopy, and SEM, were used to establish the nature of the HNTs’ surface engineering....
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Modeling and Simulation for Exploring Power/Time Trade-off of Parallel Deep Neural Network Training
PublikacjaIn the paper we tackle bi-objective execution time and power consumption optimization problem concerning execution of parallel applications. We propose using a discrete-event simulation environment for exploring this power/time trade-off in the form of a Pareto front. The solution is verified by a case study based on a real deep neural network training application for automatic speech recognition. A simulation lasting over 2 hours...
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Modeling of Accidental Bunker Oil Spills as a Result of Ship's Bunker Tanks Rupture - a Case Study
PublikacjaAIS (Automatic Identification System) data analysis is used to define ship domain for grounding scenarios. The domain has been divided into two areas as inner and outer domains. Inner domain has clear border, which is based on ship dynamic characteristics. Violation of inner domain makes the grounding accident unavoidable. Outer domain area is defined with AIS data analyzing. Outer domain shows the situation of own ship in compare...
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Modeling of a cyclic plane strain compression-extension test in granular bodies within a polar hypoplasticity
PublikacjaW artykule przedstawiono wyniki numerycznej analizy wpływu cyklicznego ściskania-rozciągania na lokalizację odkształceń stycznych w materiałach granulowanych. Obliczenia wykonano stosując metodę elementów skończonych i mikropolarne hipoplastyczne prawo konstytutywne. Analizę przeprowadzono dla piasku zagęszczonego i luźnego dla różnych amplitud obciążenia.
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Modeling of shear localization during confined granular flow in silos within non-local hypoplasticity.
PublikacjaW artykule przedstawiono wyniki numerycznej analizy lokalizacji odkształceń w materiałach granulowanych podczas przepływu w silosach. Obliczenia wykonano przy zastosowaniu metody elementów skończonych i mikropolarnego modelu hipoplastycznego. Zastosowano podejście ALE. Pokazano wpływ szorstkości ścian silosu i zagęszczenia materiału sypkiego na typ lokalizacji.
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Structure-rheology relationship of fully bio-based linear polyester polyols for polyurethanes - Synthesis and investigation
PublikacjaThe synthesis of polyols from renewable substances as an alternative for petrochemical-based polyols play important matter in the polyurethane industry. In this work, the fully bio-based linear polyester polyols with different catalyst amounts were synthesized via two-step polycondensation method. The effect of various catalyst content on the structure and rheological behavior were established. Fourier Transform Infrared Spectroscopy,...
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Investigation of the laser generated ablation plasma plume dynamics and plasma plume sound wave dynamics
PublikacjaWe investigated the dynamics of laser generated ablation plasma plume expanding in ambient air and dynamics of the sound wave generated by the expanding plasma. The ablation plasma plume was generated during nanosecond laser micromachining of the thin metal foil. The time-resolved images of the expanding plasma plume and sound wave were captured at several nanosecond intervals. Using captured images the expansion rate of the plasma...
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Optimization of vortex-assisted supramolecular solvent-based liquid liquid microextraction for the determination of mercury in real water and food samples
PublikacjaA novel method was developed for sample preparation for spectrophotometric determination of Hg(II) in water and food samples. The method was based on vortex-assisted supramolecular solvent-assisted liquid-liquid microextraction (VA-SUPRASs-LLME). Analytical parameters such as pH, chelating agent, solvent type and volume, vortex time and salting out effect were optimized. Surface and normal probability plots were drawn for the variables...
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BALCONY: an R package for MSA and functional compartments of protein variability analysis
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Molecular identification and genotyping of Staphylococci: genus, species, strains, colnes, lineages, and interspecies exchanges
PublikacjaStaphylococci are increasingly recognized as etiological agents of many opportunistic human and animal infections, emphasizing the need for a rapid and accurate identification, even to a genotypical level of these bacteria. In the recent years, there has been a significant progress in typing and phylogenetic study of Staphylococcus species. Here, we describe molecular methods used in taxonomy as well as staphylococci characterization....
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Sustainable investing exchange-traded funds: US and European market
PublikacjaThe key aim of the paper is to examine the diffusion of the sustainable investing exchange-traded funds (ETFs) on the European and US ETFs markets, with the special focus on the market shares of sustainable investing and conventional funds. The model of diffusion of innovation (logistic growth model) is applied. Monthly data on the assets of ETFs in the time period of 2006-2017 are used. Increasing assets of sustainable investing...
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Deciphering the Molecular Mechanism of Substrate-Induced Assembly of Gold Nanocube Arrays toward an Accelerated Electrocatalytic Effect Employing Heterogeneous Diffusion Field Confinement
PublikacjaThe complex electrocatalytic performance of gold nanocubes (AuNCs) is the focus of this work. The faceted shapes of AuNCs and the individual assembly processes at the electrode surfaces define the heterogeneous conditions for the purpose of electrocatalytic processes. Topographic and electron imaging demonstrated slightly rounded AuNC (average of 38 nm) assemblies with sizes of ≤1 μm, where the dominating patterns are (111) and...
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Molecular Design Using Selected Concentration Effects in Optically Activated Fluorescent Matrices
PublikacjaMolecular physics plays a pivotal role in various fields, including medicine, pharmaceuticals, and broader industrial applications. This study aims to enhance the methods for producing specific optically active materials with distinct spectroscopic properties at the molecular level, which are crucial for these sectors, while prioritizing human safety in both production and application. Forensic science, a significant socio-economic...
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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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A critical review on biochar-assisted free radicals mediated redox reactions influencing transformation of potentially toxic metals: Occurrence, formation, and environmental applications
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Evolution towards simplicity in bacterial small heat shock protein system
PublikacjaEvolution can tinker with multi-protein machines and replace them with simpler single-protein systems performing equivalent functions in an equally efficient manner. It is unclear how, on a molecular level, such simplification can arise. With ancestral reconstruction and biochemical analysis, we have traced the evolution of bacterial small heat shock proteins (sHsp), which help to refold proteins from aggregates using either two...
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Crystal structure and electronic structure of CePt2In7
PublikacjaWe report a corrected crystal structure for the CePt2In7 superconductor, refined from single crystal x-ray diffraction data. The corrected crystal structure shows a different Pt–In stacking along the c-direction in this layered material than was previously reported. In addition, all of the atomic sites are fully occupied with no evidence of atom site mixing, resolving a discrepancy between the observed high resistivity ratio of...
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Application of Feed Forward Neural Networks for Modeling of Heat Transfer Coefficient During Flow Condensation for Low and High Values of Saturation Temperatur
PublikacjaMost of the literature models for condensation heat transfer prediction are based on specific experimental parameters and are not general in nature for applications to fluids and non-experimental thermodynamic conditions. Nearly all correlations are created to predict data in normal HVAC conditions below 40°C. High temperature heat pumps operate at much higher parameters. This paper aims to create a general model for the calculation...
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Dynamics of algae growth and nutrients in experimental enclosures culturing bighead carp and common carp: Phosphorus dynamics
PublikacjaThis is the third paper of the series about “Dynamics of algae growth and nutrients in experimental enclosures culturing bighead carp and common carp”. In this paper, phosphorus dynamics were investigated under the condition of culturing bighead carp and common carp with added fish food (nitrogen dynamics is discussed in the second paper because their behaviors are so different from each other). Nearly fifty days’ observation results...
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Antimicrobial molecular nanocarrier–drug conjugates
PublikacjaMany antimicrobial drugs are poorly active against pathogenic microbes causing intracellular infections, such as Mycobacterium tuberculosis or Plasmodium falciparum. On the other hand, several known antimicrobial agents are not effective enough because of their limited cellular penetration. A common feature of both challenges is the inability of an active agent to cross the biological membrane(s). One of the possible approaches...
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Structure of the twist-bend nematic phase with respect to the orientational molecular order of the thioether-linked dimers
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Municipal landfill leachate nitrification in RBC biofilm – Process efficiency and molecular analysis of microbial structure
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Effect of bio-polyol molecular weight on the structure and properties of polyurethane-polyisocyanurate (PUR-PIR) foams
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Aerodynamic shape optimization by variable-fidelity computational fluid dynamics models: a review of recent progress
PublikacjaA brief review of some recent variable-fidelity aerodynamic shape optimization methods is presented.We discuss three techniques that—by exploiting information embedded in low-fidelity computationalfluid dynamics (CFD) models—are able to yield a satisfactory design at a low computational cost, usu-ally corresponding to a few evaluations of the original, high-fidelity CFD model to be optimized. Thespecific techniques considered here...
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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...