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Search results for: Classical MD
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Impact of Tensile and Compressive Stress on Classical and Acoustic Barkhausen Effects in Grain-Oriented Electrical Steel
PublicationIn this paper, we present the results of the investigation of impact of tensile and compressive stress on the classical Barkhausen effect, magnetoacoustic emission (MAE) signal properties, and B(H) hysteresis loops for grain-oriented (GO) electrical steel. Samples have been glued to a nonmagnetic steel bar and stressed within elastic range (±800 μdef) by means of four-point bending method. The samples were cut out in two directions...
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Elastic waves in the railroad track substructures and its surroundings analyzed with non-classical operational methods
PublicationWe analyze the propagation of the waves generated by the rolling stock and the interaction of those waves on the medium and its surroundings. We use non-classical operational methods for monitoring construction of the railway infrastructure and for noise damping.
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IDENTIFICATION OF ODOR OF VOLATILE ORGANIC COMPOUNDS USING CLASSICAL SENSORY ANALYSIS AND ELECTRONIC NOSE TECHNIQUE
PublicationThe paper compares two methods of analysis of odour of volatile organic compounds: classical sensory analysis and electronic nose technique. Eight volunteers participated in the classical sensory analysis investigations, which lasted two weeks. An instrumental odour analysis involved a prototype of 6-sensor electronic nose designed by the authors. The research performed with this device provided higher reproducibility and reliability...
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Adaptive resolution simulation of liquid para-hydrogen: testing the robustness of the quantum-classical adaptive coupling
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Tribological synergy between classical ZDDP and innovative MoS2 and MoO3 nanotube additives at elevated temperatures
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Psychometric properties of the Bern illegitimate tasks scale using classical test and item response theories
PublicationCombining a classical test theory and an item response theory (IRT), this study aimed to investigate the psychometric properties of the Bern Illegitimate Tasks Scale (BITS) by measuring two conceptually separate dimensions capturing unnecessary tasks (perceived by employees as pointless) and unreasonable tasks (perceived as unfairly or inappropriately assigned). Data collected among Polish employees in two samples (N= 965 and N=...
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Interaction of cisplatin and two potential antitumoral platinum(ii) complexes with a model lipid membrane: a combined NMR and MD study
PublicationIn this study, the interaction of cisplatin (1) and two potential antitumoral Pt(II) complexes (2 and 3) with a model DMPC bilayer was investigated by multinuclear NMR spectroscopy and MD simulations in order to understand its implication for the different antitumoral properties shown by the three complexes. In particular, 31P, 13C and 2H solid state NMR experiments were performed to obtain information on the phase structure, phase...
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Schemes of transmission of classical information via quantum channels with many senders: Discrete- and continuous-variable cases
PublicationSuperadditivity effects in the classical capacity of discrete multiaccess channels and continuous variable (CV) Gaussian MACs are analyzed. Several examples of the manifestation of superadditivity in the discrete case are provided, including, in particular, a channel which is fully symmetric with respect to all senders. Furthermore, we consider a class of channels for which input entanglement across more than two copies of the...
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Performance of extended Lagrangian schemes for molecular dynamics simulations with classical polarizable force fields and density functional theory
PublicationIterative energy minimization with the aim of achieving self-consistency is a common feature of Born-Oppenheimer molecular dynamics (BOMD) and classical molecular dynamics with polarizable force fields. In the former, the electronic degrees of freedom are optimized, while the latter often involves an iterative determination of induced point dipoles. The computational effort of the self-consistency procedure can be reduced by re-using...
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Energy Efficiency Analysis of Railway Turnout Heating With a Simplified Snow Model Using Classical and Contactless Heating Method
PublicationElectrical heating of railway turnouts is a considerable technical and economic challenge, hence the need to conduct research for optimisation of a railway turnouts heating system. This paper presents results of a numerical analysis and experimental research on heating systems mounted on rail turnouts in line with the classical method and including a heater thermally insulated from the base of a rail. The numerical calculations...
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Trends in biomedical analysis of red blood cells – Raman spectroscopy against other spectroscopic, microscopic and classical techniques
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Investigation of magnetic and magnetomechanical hysteresis properties of Fe Si alloys with classical and mechanical Barkhausen effects and magnetoaco ustic emission.
PublicationW stopach Fe 3,5% Si o strukturze GO oraz NO badano własności histerezowe za pomocą polowego HBE i mechanicznego MEB efektu Barkhausena oraz emisji magnetoakustycznej EMA. Rozkład naprężeń wewnętrznych został wyznaczony wykorzystując zależność natężenia MEB od naprężeń zewnętrznych (próba pierwszego naprężania). Stwierdzenie MEB oraz EMA o znaczącym naprężeniu dowodzi występowania granic typu 90 deg. Są to granice domen typu...
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The Arctic mutation alters helix length and type in the 11–28 β-amyloid peptide monomer—CD, NMR and MD studies in an SDS micelle
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Contribution to the capacity analysis of the classic composite girder of Möller
PublicationThe analysis (brief history, experiments, numerical method) of the classic composite girder of Moller has been presented.
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HYBRID ENERGY SYSTEM FOR A CLASSIC SHIP POWER PLANT
PublicationThe article presents a brief overview of hybrid energy systems used on ships. The area of their application is outlined. The benefits of using such systems are also indicated. Then, the classic ship power plant is defined. The most important part of the article is a proposal how to modify a classic engine room by using a hybrid energy system. The idea is: to accumulate a part of electricity in areas where it is allowed to burn...
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Comparison of classical and modern approach of determination of highly polar compounds by High Performance Liquid Chromatography coupled with Tandem Mass Spectrometry
PublicationAbstract: Sugars and sugar alcohols are known as highly polar compounds. Four analytes were taken into consideration for comparison of classical and modern approach of separation of highly polar substances. Mannitol was chosen as an example of simple sugar alcohol, sucrose and lactulose as examples of disaccharides and structural isomers, raffinose as an example of complex trisaccharide. Raffinose was also used as internal standard...
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Conformational solution studies of the SDS micelle-bound 11-28 fragment of two Alzheimer's β-amyloid variants (E22K and A21G) using CD, NMR, and MD techniques
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C-1311 (Symadex), a potential anti-cancer drug, intercalates into DNA between A and G moieties. NMR-derived and MD-refined stereostructure of the d(GAGGCCTC) 2 :C-1311 complex
PublicationImidazoacridinone C-1311 (Symadex®) is an antitumor agent which has been recommended for Phase II clinical trials a few years ago. Previously, it was shown experimentally that during the initial stage of its action C-1311 forms stable intercalation complexes with DNA duplexes. Herein, a NMR-derived stereostructure of d(GAGGCCTC)2:C-1311 complex was reported. The ligand was found locating itself between A and G moieties, forming...
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COMPARISON OF NOISE EMISSION OF HCT AND CLASSIC VEHICLE COMBINATIONS FOR TIMBER TRANSPORTATION IN SWEDEN
PublicationBy means of a special simulation tool, the noise emission of a high-capacity heavy vehicle (11 axles) was compared to that of a classic heavy vehicle (a truck-dolly-semitrailer with 8 axles). The two cases are designated “Extended vehicle” versus “Classic vehicle” in this study, having total lengths of 34 and 25 m, respectively. The Classic vehicle represents the most common articulated heavy vehicle configuration for transport...
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Classic electrocardiogram-based and mobile technology derived approaches to heart rate variability are not equivalent
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Evaluation of applicability of classic methods of a fault loop impedance measurement to circuits with residual current devices
PublicationMeasurement of fault loop impedance in low voltage grids and systems is in most cases performed to verify the effectiveness of protection against electric shock by automatic disconnection of supply. For the sake of measurement accuracy, it is advisable to perform it using large current. Unfortunately, in circuits with residual current devices which are very widely used nowadays, a large measurement current may trigger those devices...
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Advantages and limitations of classic and 3D QSAR approaches in nano-QSAR studies based on biological activity of fullerene derivatives
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New insights of nanomaterials usage toward superhydrophobic membranes for water desalination via membrane distillation: A review
PublicationMembrane distillation (MD) is a promising technology for seawater desalination due to the ability to process high-salinity waters and the ability to be driven by low-grade or waste heat. However, practical applications of MD membranes are limited by the low vapor flux and fouling problem. Recently, there is a growing interest in developing novel MD membrane materials with enhanced hydrophobicity to improve the efficiency of desalination...
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How to make membrane distillation greener? A review on environmentally friendly and sustainable aspects
PublicationThere is an urgent need for the development of new water resources in order to solve the problem of the world’s growing demand for clean water. Membrane distillation (MD) is a promising alternative to conventional seawater desalination. Although MD itself is often defined as sustainable desalination technology, there are many aspects within the membrane manufacture and process operation that make it far from being green. For instance,...
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Progress in module design for membrane distillation
PublicationThere have been tremendous advances in membrane distillation (MD) since the concept was introduced in 1961: new membrane designs and process configurations have emerged, and its commercial viability has been evaluated in several pilot-scale studies. However, its high energy consumption has hindered its commercialization. One of the most promising ways to overcome this obstacle is to develop more energy-efficient membrane modules....
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The comparison of the removal of copper(II) and zinc(II) ions from aqueous solution using 2,6-diaminopyridine in a polymer inclusion membrane and in a classic solvent extraction
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Membrane distillation assisting food production processes of thermally sensitive food liquid items: a review
PublicationPhysical separation technologies have become important tool for processing in the current food manufacturing industries, especially for the products containing bioactive compounds thanks to their health benefits in costumers. As for the processing of bioactive food ingredients implies the implementation of integrated systems oriented to their separation, fractionation, and recovery. In this field, membrane distillation (MD), which...
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Catalytic Mechanism of Non-Target DNA Cleavage in CRISPR-Cas9 Revealed by Ab Initio Molecular Dynamics
PublicationCRISPR-Cas9 is a cutting-edge genome editing technology, which uses the endonuclease Cas9 to introduce mutations at desired sites of the genome. This revolutionary tool is promising to treat a myriad of human genetic diseases. Nevertheless, the molecular basis of DNA cleavage, which is a fundamental step for genome editing, has not been established. Here, quantum–classical molecular dynamics (MD) and free energy methods are used...
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Molecular Dynamics to Predict Cryo-EM: Capturing Transitions and Short-Lived Conformational States of Biomolecules
PublicationSingle-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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Molecular basis and potential activity of HIV-1 reverse transcriptase toward trimethylamine-based compounds
PublicationReverse 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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Symulacje dynamiczno-molekularne ultraprecyzyjnego skrawania metali.
PublicationW pracy krótko przedstawiono powstałe w latach 1995-2001 algorytmy MD specjalizowane do symulacji przebiegu skrawania w skali nanometrycznej (ARMD iLRMD). W świetle tych algorytmów zaprezentowano opracowany przez autorów nowy algorytm i program do symulacji nanociencia, nano MD, oraz pokazano wybrane wyniki uzyskane za jego pomocą.
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Food Bioactive Ingredients Processing Using Membrane Distillation
PublicationSeparation processes are an important part of today’s food industries, especially in the case of specific bioactive components due to their health benefits. In general, processing of bioactive food ingredients assumes the introduction of integrated system directed to their separation, fractionation, and recovery. Recently, membrane distillation (MD) has been considered as an alternative membrane-based separation and concentration...
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Unveiling the electron-induced ionization cross sections and fragmentation mechanisms of 3,4-dihydro-2H-pyran
PublicationThe interactions of electrons with molecular systems under various conditions are essential to interdisciplinary research fields extending over the fundamental and applied sciences. In particular, investigating electron-induced ionization and dissociation of molecules may shed light on the radiation damage to living cells, the physicochemical processes in interstellar environments, and reaction mechanisms occurring in combustion...
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Keep It Flexible: Driving Macromolecular Rotary Motions in Atomistic Simulations with GROMACS
PublicationWe describe a versatile method to enforce the rotation of subsets of atoms, e.g., a protein subunit, in molecular dynamics (MD) simulations. In particular, we introduce a “flexible axis” technique that allows realistic flexible adaptions of both the rotary subunit as well as the local rotation axis during the simulation. A variety of useful rotation potentials were implemented for the GROMACS 4.5 MD package. Application to the...
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Teleportation seen from spacetime: on 2-spinor aspects of quantum information processing
PublicationZastosowanie formalizmu 2-spinowego do kwantowego przetwarzania informacji zilustrowane przykładem teleportacji i relatywistycznej korelacji błędu.
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The role of low-energy electrons in the charging process of LISA test masses
PublicationThe estimate of the total electron yield is fundamental for our understanding of the test-mass charging associated with cosmic rays in the Laser Interferometer Space Antenna (LISA) Pathfinder mission and in the forthcoming gravitational wave observatory LISA. To unveil the role of low energy electrons in this process owing to galactic and solar energetic particle events, in this work we study the interaction of keV and sub-keV...
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Anharmonic Infrared Spectroscopy through the Fourier Transform of Time Correlation Function Formalism in ONETEP
PublicationDensity functional theory molecular dynamics (DFT-MD) provides an efficient framework for accurately computing several types of spectra. The major benefit of DFTMD approaches lies in the ability to naturally take into account the effects of temperature and anharmonicity, without having to introduce any ad hoc or a posteriori corrections. Consequently, computational spectroscopy based on DFT-MD approaches plays a pivotal role in...
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"Car-Parrinello molecular dynamics" jako kluczowe narzędzie informatyczne w badaniach syntezy cienkich warstw diamentowych metodą PA CVD
PublicationPraca omawia zastosowanie metody Car-Parrinello MD w symulacji procesu wzrostu cienkich warstw diamentowych w metodzie PAC VD.
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Improvements to the two-phase sandwich method for calculating the melting points of pure metals
PublicationThe thermophysical properties of metal alloys are often investigated via molecular dynamics (MD) simulations.An exact and reliable estimation of the thermophysical parameters from the MD data requires a properly and carefullyelaborated methodology. In this paper, an improved two-phase sandwich method for the determination of the metal meltingtemperature is proposed, based on the solid-liquid equilibrium theory. The new method was...
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Comparative molecular dynamics study of dimeric and monomeric forms of HIV-1 protease in ligand bound and unbound state
PublicationHuman immunodeficiency virus type 1 protease (HIV-1 PR) is a viral-encoded enzyme that forms a homodimer. HIV-1 PR is essential for replication and assembly of the virus and inactivation of HIV-1 PR enzyme causes production of immature, noninfectious viral particles and thus HIV-1 PR is an attractive target in anti-AIDS drug design. In our current work, we performed molecular dynamics (MD) calculations (500 ns) for two different...
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Molecular basis and quantitative assessment of TRF1 and TRF2 protein interactions with TIN2 and Apollo peptides
PublicationShelterin is a six-protein complex (TRF1, TRF2, POT1, RAP1, TIN2, and TPP1) that also functions in smaller subsets in regulation and protection of human telomeres. Two closely related proteins, TRF1 and TRF2, make high-affinity contact directly with double-stranded telomeric DNA and serve as a molecular platform. Protein TIN2 binds to TRF1 and TRF2 dimer-forming domains, whereas Apollo makes interaction only with TRF2. To elucidate...
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Efficient Recovery of Noble Metal Ions (Pd2+, Ag+, Pt2+, and Au3+) from Aqueous Solutions Using N,N'-Bis(salicylidene)ethylenediamine (Salen) as an Extractant (Classic Solvent Extraction) and Carrier (Polymer Membranes)
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Structural and dynamic insights on the EmrE protein with TPP+ and related substrates through molecular dynamics simulations
PublicationEmrE 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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News that Moves the Market: DSEX-News Dataset for Forecasting DSE Using BERT
PublicationStock market is a complex and dynamic industry that has always presented challenges for stakeholders and investors due to its unpredictable nature. This unpredictability motivates the need for more accurate prediction models. Traditional prediction models have limitations in handling the dynamic nature of the stock market. Additionally, previous methods have used less relevant data, leading to suboptimal performance. This study...
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Sensorless Rotor Position Estimation of Doubly-Fed Induction Generator Based on Backstepping Technique
PublicationThis paper proposes a speed observer algorithm for the sensorless control of a doubly-fed induction generator based on classical adaptive backstepping technique. The sensorless control is shown using classic stator field oriented control which is used to active and reactive power control. Performance of the proposed algorithm of a speed observer is validated by simulation and experimental results obtained using a small-rating generator...
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Structure of liquid gold from tight-binding driven molecular-dynamics
PublicationPraca przedstawia wyniki symulacji ciekłego złota w nadkomórce periodycznej przy użyciu stworzonego przez autorów programu komputerowego, za pomocą połączonych metod dynamiki molekularnej (MD) i ciasnego wiązania (TB). Omówiono strukturę tak symulowanej cieczy, porównując ją z dostępnymi danymi doświadczalnymi oraz wynikami innych symulacji, pod kątem radialnej i kątowej funkcji rozkładu i elektronowej gęstości stanów.A tight-binding...
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Bounds on the cover time of parallel rotor walks
PublicationThe rotor-router mechanism was introduced as a deterministic alternative to the random walk in undirected graphs. In this model, a set of k identical walkers is deployed in parallel, starting from a chosen subset of nodes, and moving around the graph in synchronous steps. During the process, each node successively propagates walkers visiting it along its outgoing arcs in round-robin fashion, according to a fixed ordering. We consider...
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Bounds on the Cover Time of Parallel Rotor Walks
PublicationThe rotor-router mechanism was introduced as a deterministic alternative to the random walk in undirected graphs. In this model, a set of k identical walkers is deployed in parallel, starting from a chosen subset of nodes, and moving around the graph in synchronous steps. During the process, each node maintains a cyclic ordering of its outgoing arcs, and successively propagates walkers which visit it along its outgoing arcs in...
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Establishing the allosteric mechanism in CRISPR‐Cas9
PublicationAllostery is a fundamental property of proteins, which regulates biochemical information transfer between spatially distant sites. Here, we report on the critical role of molecular dynamics (MD) simulations in discovering the mechanism of allosteric communication within CRISPR‐Cas9, a leading genome editing machinery with enormous promises for medicine and biotechnology. MD revealed how allostery intervenes during at least three...
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Characterization of PVDF/Graphene Nanocomposite Membranes for Water Desalination with Enhanced Antifungal Activity
PublicationSeawater desalination is a worldwide concern for the sustainable production of drinking water. In this regard, membrane distillation (MD) has shown the potential for effective brine treatment. However, the lack of appropriate MD membranes limits its industrial expansion since they experience fouling and wetting issues. Therefore, hydrophobic membranes are promising candidates to successfully deal with such phenomena that are typical...