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Search results for: MOLECULAR-ORBITAL METHODS
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A Novel Approach of Using Selected Unconventional Geodesic Methods of Estimation on VTS Areas
PublicationThe Vessel Traffic Service (VTS) systems belong to the fundamental tools used in ensuring a high level of safety across sea basins with heavy traffic, where the presence of navigational hazards poses a great risk of collision or a ship running aground. In order to determine the mutual location of ships, VTS systems obtain information from different facilities, such as coastal radar stations, AIS, and vision systems. Fixing a ship’s...
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The Impact of Different Drying Methods on the Metabolomic and Lipidomic Profiles of Arthrospira platensis
PublicationDrying is an inseparable part of industrial microalgae production. In this work, the impacts of eight different drying methods on the metabolome and lipidome of Arthrospira platensis were investigated. The studied drying methods were freeze drying (FD), sun drying (SD), air drying at 40 and 75 °C (AD′ and AD″), infrared drying at 40 and 75 °C (IRD′ and IRD″), and vacuum drying at 40 and 75 °C (VD′ and VD″). Results gathered by...
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Molecular transformation of dissolved organic matter in manganese ore-mediated constructed wetlands for fresh leachate treatment
PublicationThe organic matter (OM) and nitrogen in Fresh leachate (FL) from waste compression sites pose environmental and health risks. Even though the constructed wetland (CW) can efficiently remove these pollutants, the molecular-level transformations of dissolved OM (DOM) in FL remain uncertain. This study reports the molecular dynamics of DOM and nitrogen removal during FL treatment in CWs. Two lab-scale vertical-flow CW systems were...
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CLEANING METHODS FOR DUST DEPOSITED ON THE FRONT COVER OF PHOTOVOLTAIC MODULE
PublicationPhotovoltaic modules are one of the renewable energy sources with great potential for application in various regions of the world as well as for different terrain. They are, however, sensitive to external factors, affecting the overall amount of energy generated, such as solar irradiance, shading effects and any form of soil build-up on the front glass cover of solar device. The latter issue happens over a course of weeks, months...
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Energy requirements for methods improving gas detection by modulating physical properties of resistive gas sensors
PublicationAbstract. One of the most important disadvantage of resistive gas sensors is their limited gas selectivity. Therefore, various methods modulating their physical properties are used to improve gas detection. These methods are usually limited to temperature modulation or UV light irradiation for the layers exhibiting photocatalytic effect. These methods cause increased energy consumption. In our study we consider how much energy...
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Stability analysis of a road scarp in the Carpathian Mountains and methods of its protection
PublicationThe purpose of the study was to analyse the stability of a road scarp endangered by a landslide and to consider some measures for its stabilization. The potential landslide could unfavourably alter the shape of the slope, thus a religious sanctuary situated above the slope. The present research has resulted in suggestions of possible protection methods, namely, drainage, soil nailing, installation of piles, supporting the scarp...
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Specific Binding of Cholesterol to the Amyloid Precursor Protein: Structure of the Complex and Driving Forces Characterized in Molecular Detail
PublicationC99 is the C-terminal membrane-bound fragment of the amyloid precursor protein that is cleaved by γ-secretase to release Aβ peptides, the hallmark of Alzheimer’s disease (AD). Specific interactions of C99 with cholesterol have been proposed to underlie the recognized role of cholesterol in promoting amyloidogenesis. By using molecular dynamics simulations, we studied cholesterol binding to C99 in a lipid bilayer. We determined...
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Theoretical Design of the Molecular Structure of Bent-Core Mesogens with Large Second-Order Nonlinear Optical Properties
PublicationABSTRACT: The first hyperpolarizability of two series of moleculeswith bent-shaped structures has been calculated at the ab initio level.The two series consist of carboxyl derivatives for which somemolecules are known to exhibit banana phases and of their sulfinatehomologues that have not been synthesized yet. The final purpose isto reveal the relevance or not in synthesizing these latter molecules.The strategy is based on reporting...
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A Review of Reduction Methods of Impact of Common-Mode Voltage on Electric Drives.
PublicationIn this survey paper, typical solutions that focus on the reduction in negative effects resulting from the common-mode voltage influence in AC motor drive applications are re-examined. The critical effectiveness evaluation of the considered methods is based on experimental results of tests performed in a laboratory setup with an induction machine fed by an inverter. The capacity of a common-mode voltage level reduction and voltage...
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Molecular dynamics simulations reveal the balance of forces governing the formation of a guanine tetrad—a common structural unit of G-quadruplex DNA
PublicationG-quadruplexes (G4) are nucleic acid conformations of guanine-rich sequences, in which guanines are arranged in the square-planar G-tetrads, stacked on one another. G4 motifs form in vivo and are implicated in regulation of such processes as gene expression and chromosome maintenance. The structure and stability of various G4 topologies were determined experimentally; however, the driving forces for their formation are not fully...
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Implementation of Non-Probabilistic Methods for Stability Analysis of Nonlocal Beam with Structural Uncertainties
PublicationIn this study, a non-probabilistic approach based Navier’s Method (NM) and Galerkin Weighted Residual Method (GWRM) in term of double parametric form has been proposed to investigate the buckling behavior of Euler-Bernoulli nonlocal beam under the framework of the Eringen's nonlocal elasticity theory, considering the structural parameters as imprecise or uncertain. The uncertainties in Young’s modulus and diameter of the beam are...
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Collagen Type II—Chitosan Interactions as Dependent on Hydroxylation and Acetylation Inferred from Molecular Dynamics Simulations
PublicationChitosan–collagen blends have been widely applied in tissue engineering, joints diseases treatment, and many other biomedical fields. Understanding the affinity between chitosan and collagen type II is particularly relevant in the context of mechanical properties modulation, which is closely associated with designing biomaterials suitable for cartilage and synovial fluid regeneration. However, many structural features influence...
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Experimental study on the effect of selected sterilization methods on mechanical properties of polylactide FFF specimens
PublicationPurpose: Biodegradable polymers are widely used in personalized medical devices or scaffolds for tissue engineering. The manufacturing process should be finished with sterilization procedure. However, it is not clear how the different sterilization methods have an impact on the mechanical strength of the three-dimensional (3D)-printed parts, such as bone models or personalized mechanical devices. This paper aims to present the...
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Prediction of Overall In Vitro Microsomal Stability of Drug Candidates Based on Molecular Modeling and Support Vector Machines. Case Study of Novel Arylpiperazines Derivatives
PublicationOther than efficacy of interaction with the molecular target, metabolic stability is the primary factor responsible for the failure or success of a compound in the drug development pipeline. The ideal drug candidate should be stable enough to reach its therapeutic site of action. Despite many recent excellent achievements in the field of computational methods supporting drug metabolism studies, a well-recognized procedure to model...
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Palladium versus Platinum: The Metal in the Catalytic Center of a Molecular Photocatalyst Determines the Mechanism of the Hydrogen Production with Visible Light
PublicationTo develop highly efficient molecular photocatalysts for visible light-driven hydrogen production, a thorough understanding of the photophysical and chemical processes in the photocatalyst is of vital importance. In this context, in situ X-ray absorption spectroscopic (XAS) investigations show that the nature of the catalytically active metal center in a (N^N)MCl2 (M=Pd or Pt) coordination sphere has a significant impact on the...
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Encapsulation of an anticancer drug Isatin inside a host nano-vehicle SWCNT: a molecular dynamics simulation
PublicationThe use of carbon nanotubes as anticancer drug delivery cargo systems is a promising modality as they are able to perforate cellular membranes and transport the carried therapeutic molecules into the cellular components. Our work describes the encapsulation process of a common anticancer drug, Isatin (1H-indole-2,3-dione) as a guest molecule, in a capped single-walled carbon nanotube (SWCNT) host with chirality of (10,10). The...
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Mercury in Living Organisms: Sources and Forms of Occurrence, Bioaccumulation, and Determination Methods
PublicationMercury (Hg) is a heavy metal with well-known and broadly tested toxicity. Since Hg pollution and its impacts on human health are of global concern, it has become necessary to develop analytical methodologies that will provide tools to obtain reliable analytical information about the levels of Hg in samples, which very often have a complex matrix composition. This chapter summarizes key information on Hg and its chemical forms,...
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An incorporation of contemporary daylight assessment methods into architecture and urban planning of residential areas in Poland
PublicationThis paper presents the preliminary results of the ongoing research focusing on daylight design methods for the urban planning of residential areas in Poland. The purpose of this research is to find out if modern daylight performance metrics and design methods can be beneficial to the process of urban residential planning. The paper presents a review of daylight guidelines derived from historic, Polish building regulations. A summary...
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Methods of data extraction from sub-bottom profiler's signal
PublicationData obtain during sounding Gdansk Bay with SES-2000 Standard parametric sub-bottom profiler has two types of information: envelope and pure signal. First is used to plot echograms in real time and contain envelope of echo. The second one is stored during sounding and can be processed after recording data. Comparison of results will be shown and discussed. First step in investigation was proper configuration of small measurement...
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Geoscience Methods in Real Estate Market Analyses Subjectivity Decrease
PublicationReal estate management, including real estate market analysis, is part of a so-called geosystem. In recent years, the popularity of creating various types of systems and automatic solutions in real estate management, including those related to property classification and valuation, has been growing in the world, mainly to reduce the impact of human subjectivity, to increase the scope of analyses and reduce research time. A very...
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Detection methods of dynamic spammer's behavior
PublicationPoczta elektroniczna ze względu na swoją naturę jest bardzo podatna na zjawisko spamu. Oddzielanie spamu od dobrych wiadomości jest zadaniem żmudnym i pracochłonnym. Dlatego jest rzeczą istotną opracowanie skutecznej metody walki ze spamem uwzględniającej nie tylko aktualne metody działania spamerów, ale również wzięcie pod uwagę dynamicznych aspektów zmieniających się stale ich zachowań.Artykuł opisuje metodę klasyfikacji wiadomości...
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Integrating Optical Spectroscopy and Chemometric Methods
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The methods of technological machines’ rotors balance
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Monitoring of metal structures with the dynamic methods
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Theoretical methods in thermodynamics of condensed phases
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Developments in Methods of Analysis for Naphthalene Sulfonates
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Data acquisition methods for GEM detectors
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Methods Used for the Eradication of Staphylococcal Biofilms
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Approximate methods for functional differential equations
PublicationW pracy przedstawione są dwie klasy przybliżonych metod rozwiązywania równań różniczkowo funkcyjnych ze szczególnym uwzględnieniem równań różniczkowych z opóźnieniem. Do pierwszej klasy należą metody bezpośrednie reprezentowane w przedkładanej rozprawie przez dwukrokowe metody Rungego-Kutty. Należą one do klasy ogólnych metod liniowych rozwiązywania równań różniczkowych. Druga klasę przybliżonych metod rozwiązywania równań różniczkowo...
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Data gathering methods : review - questionnaire
PublicationArtykuł przedstawia koncepcję, pochodzenie oraz zastosowania dla jednej z metod oceny użyteczności - wywiadu, wraz z jego głównym narzędziem - ankietami. Stanowi część przeglądu dostępnych metod poprawy użyteczności.
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Data gathering methods : card sorting
PublicationArtykuł przedstawia koncepcję, pochodzenie oraz zastosowania dla jednej z metod oceny użyteczności i budowania menu w aplikacjach informatycznych - sortowania kart. Stanowi część przeglądu dostępnych metod poprawy użyteczności.
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Methods for the characterizing hydrogen degradation of materials
PublicationDokonano przeglądu różnych metod szacowania podatności na niszczenie wodorowe materiałów metalowych. Zaprezentowano charakterystyki warunków środowiskowych: standardowe składy środowisk ciekłych i gazowych, temperatury, warunki polaryzacji elektrochemicznej. Omówiono metody mechaniczne szacowania niszczenia wodorowego różniące się stanem naprężeń, w tym badania: przy stałym obciążeniu, stałym odkształceniu i stałej niskiej szybkości...
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The methods of design reliable distributed networks
PublicationOpisano dwie metody projektowania niezawodnych sieci rozległych. W pierwszej metodzie przyjęto, że koszt konstrukcji każdego połączenia jest jednakowy, w drugiej koszty opisuje zadana macierz kosztów. Jako parametr niezawodnościowy przyjęto liczbę niezależnych dróg pomiędzy węzłami sieci. Pierwsza z metod jest metodą dokładną, druga heurystyczną. Zdefiniowano i oceniono błąd metody heurystycznej. Opublikowano wyniki otrzymane...
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Application of chemometric methods in environmental research.
PublicationW badaniach analitycznych zastosowanie nowoczesnych technik pomiarowych, połączone ze skróceniem czasu analiz, prowadzi do uzyskiwania obszernych zbiorów danych w stosunkowo krótkim czasie. Zastosowanie specjalnych technik obróbki zbiorów wyników pomiarowych sprawia, że możliwe jest ''wydobycie'' dodatkowych informacji z posiadanych danych. Idealnym narzędziem do tego typu zabiegów może być chemometria. W opracowaniu omówiono teorię...
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Intelligent methods for musical rhythm retrieval.
PublicationW pracy przedstawiono postać funkcji rankingujacej poszczególnych dźwięków frazy muzycznej. Opracowano metodę tworzenia wszystkich możliwych hierarchicznych struktur rytmicznych, zwanych hipotezami rytmicznymi. Otrzymane hipotezy są następnie porządkowane w kolejności malejącej wartości funkcji rankingującej, aby ustalić, która ze znalezionych hipotez będzie uznana za właściwą strukturę rytmiczną utworu muzycznego. Postać funkcji...
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Molecular Characterisation of Uterine Endometrial Proteins during Early Stages of Pregnancy in Pigs by MALDI TOF/TOF
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Low-Molecular-Weight Aldehyde Inhibitors of Cathepsin G
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Role of electronic correlations in the transport characteristics of molecular junctions
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An efficient molecular docking using conformational space annealing
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Lipid-protein interactions in membranes: a molecular modelling study
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Reply to “Comment on ‘Molecular Origin of Anticooperativity in Hydrophobic Association'”
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Molecular factors involved in the development of diabetic foot syndrome.
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Shape resonance of the ethylene anion stabilized in a molecular trap
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Plasma Treatment as an Unconventional Molecular Magnet Engineering Method
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Molecular diagnosis in type I epithelial ovarian cancer
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Molecular dynamics simulations of ultraprecision machining of fcc monocrystals
PublicationArtykuł zawiera wyniki wielkoskalowych symulacji dynamiczno-molekularnych ultraprecyzyjnego skrawania monokryształów metali niedeformowalnym narzędziem. Zmiennymi parametrami symulacji były: szybkość i głębokość skrawania, temperatura, orientacja krystalograficzna skrawanego kryształu oraz kształt narzędzia.Analizie poddano zmiany strukturalne w obrabianym materiale.
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Cellular and Molecular Bioengineering
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DIAGNOSTIC MOLECULAR PATHOLOGY
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MOLECULAR BRAIN RESEARCH
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AIMS Molecular Science
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