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Search results for: MOLECULAR-ORBITAL METHODS
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Comment on “Molecular Origin of Anticooperativity in Hydrophobic Association”
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Molecular simulation study of cooperativity in hydrophobic association
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Molecular Modeling of the Neurohypophyseal Receptor/Atosiban Complexes
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Multigap superconducting state in molecular metallic hydrogen
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Do positrons measure atomic and molecular diameters?
PublicationWe report on density functional calculations (DFT) of elastic integral scattering cross-sections for positron collisions with argon, krypton, nitrogen and methane. The long-range asymptotic polarization potential is described using higher-order terms going much beyond an induced dipole potential (−α / r 4) while the short-range interaction is modeled by two different forms of electron – positron correlation potential (Boroński-Nieminen...
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Professor Edward Borowski and molecular aspects of chemotherapy.
PublicationPrzedstawiono sylwetkę naukową i krótkie podsumowanie najważniejszych osiągnięć badawczych profesora Edwarda Borowskiego. Profesor Borowski jest autorem lub współautorem około 800 publikacji naukowych oraz 70 patentów, a jego prace były cytowane ponad 1100 razy. Do najważniejszych osiągnięć prof. Borowskiego i Jego zespołu naukowego należy zaliczyć: izolację i charakterystykę antybiotyków peptydowych, tetainy i edeiny oraz antybiotyków...
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Analytical methods for exhaustive characterization of Brassica plants and dietary products based on them
PublicationGlucosinolates (GLs), and particularly two classes of their degradation products - isothiocyanates (ITC) and indoles - released upon myrosinase catalyzed hydrolysis, belong to the most promising chemopreventive dietary components. Despite their wide use in plant research, studies on chemopreventive mechanisms and industrial utilization in the production of e.g. dietary supplements, the methods of reliable characterization of myrosinase-GLs...
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Reliability assessment of null allele detection: inconsistencies between and within different methods
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Identification of anisakid nematodes from the Southern Baltic Sea usingPCR-based methods
PublicationZaproponowano metodę identyfikacji nicieni gatunków Anisakis, Hysterothyla-cium, Contracaecum przy użyciu techniki PCR/RFLP.
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Use of numerical methods in the analysis of traction energy systems—an overview of the practical examples
PublicationA characteristic feature of trolleybus transport is the random nature of traffic caused by congestion. It predestinates statistical and numerical methods for the analysis of trolleybus energy system. There are presented 3 methods of trolleybus traction system analysis: simulation of supply system based on Monte Carlo method, analysis of energy recovery potential based on statistical data analysis and benchmark of trolleybus supply...
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The use of fast molecular descriptors and artificial neural networks approach in organochlorine compounds electron ionization mass spectra classification
PublicationDeveloping of theoretical tools can be very helpful for supporting new pollutant detection. Nowadays, a combination of mass spectrometry and chromatographic techniques are the most basic environmental monitoring methods. In this paper, two organochlorine compound mass spectra classification systems were proposed. The classification models were developed within the framework of artificial neural networks (ANNs) and fast 1D and...
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Modelling and simulations in time-fractional electrodynamics based on control engineering methods
PublicationIn this paper, control engineering methods are presented with regard to modelling and simulations of signal propagation in time-fractional (TF) electrodynamics. That is, signal propagation is simulated in electromagnetic media described by Maxwell’s equations with fractional-order constitutive relations in the time domain. We demonstrate that such equations in TF electrodynamics can be considered as a continuous-time system of...
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Experimental verification and comparison of mode shape-based damage detection methods
PublicationThis paper presents experimental verification and comparison of damage detection methods based on changes in mode shapes such as: mode shape curvature (MSC), modal assurance criterion (MAC), strain energy (SE), modified Laplacian operator (MLO), generalized fractal dimension (GFD) and Wavelet Transform (WT).
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Calculation methods of interaction of electromagnetic waves with objects of complex geometries
PublicationModeling of the electromagnetic interaction with different homogeneous or inhomo-geneous objects is a fundamental and important problem. It is relatively easy to solve Maxwellequations analytically when the scattering object is spherical or cylindrical, for example. How-ever, when it loses these properties all that is left for us is to useapproximation models, to ac-quire the solution we need. Modeling of complex, non-spherical,...
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Effect of Chitosan Deacetylation on Its Affinity to Type III Collagen: A Molecular Dynamics Study
PublicationThe ability to form strong intermolecular interactions by linear glucosamine polysaccharides with collagen is strictly related to their nonlinear dynamic behavior and hence bio-lubricating features. Type III collagen plays a crucial role in tissue regeneration, and its presence in the articular cartilage affects its bio-technical features. In this study, the molecular dynamics methodology was applied to evaluate the effect of...
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Thermodynamics and kinetics of amphotericin B self-association in aqueous solution characterized in molecular detail
PublicationAmphotericin B (AmB) is a potent but toxic drug commonly used to treat systemic mycoses. Its efficiency as a therapeutic agent depends on its ability to discriminate between mammalian and fungal cell membranes. The association of AmB monomers in an aqueous environment plays an important role in drug selectivity, as oligomers formed prior to membrane insertion – presumably dimers – are believed to act differently on fungal (ergosterol-rich)...
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Comparison of GC–MS and MEKC methods for caffeine determination in preworkout supplements
PublicationIn this study, GC–MS- and MEKC-based methods for determination of caffeine (CAF) in preworkout supplements were developed and validated. The proposed protocols utilized minimal sample preparation (simple dilution and syringe filtration). The developed methods achieved satisfactory validation parameters, i.e. good linearity (R2 0.9988 and R2 0.9985 for GC–MS- and MEKC-based method, respectively), satisfactory intraand interaccuracy...
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A general approach to study molecular fragmentation and energy redistribution after an ionizing event
PublicationWe propose to combine quantum chemical calculations, statistical mechanical methods, and photoionization and particle collision experiments to unravel the redistribution of internal energy of the furan cation and its dissociation pathways. This approach successfully reproduces the relative intensity of the different fragments as a function of the internal energy of the system in photoelectron–photoion coincidence experiments and...
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Formation of Protein Networks between Mucins: Molecular Dynamics Study Based on the Interaction Energy of the System
PublicationMolecular dynamics simulations have been performed for a model aqueous solution of mucin. As mucin is a central part of lubricin, a key component of synovial fluid, we investigate its ability to form cross-linked networks. Such network formation could be of major importance for the viscoelastic properties of the soft-matter system and crucial for understanding the lubrication mechanism in articular cartilage. Thus,the inter- and...
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Silica In Silico: A Molecular Dynamics Characterization of the Early Stages of Protein Embedding for Atom Probe Tomography
PublicationA novel procedure for the application of atom probe tomography (APT) to the structural analysis of biological systems, has been recently proposed, whereby the specimen is embedded by a silica matrix and ablated by a pulsed laser source. Such a technique, requires that the silica primer be properly inert and bio-compatible, keeping the native structural features of the system at hand, while condensing into an amorphous, glass-like...
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A BRIEF REVIEW AND COMPARISON OF SELECTED EXPERIMENTAL METHODS FOR MEASURING NATURAL FREQUENCIES OF CIRCULAR SAW BLADES
PublicationDifferent methods for the empirical determination of the natural frequencies of circular saw blades are presented. Stationary methods, such as the harmonic and impulse tests, are discussed and the results of related comparison are given. The comparison of the methods revealed their degree of practical usefulness and their accuracy in determining natural frequencies. A combination of specific methods is proposed, which should allow...
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Methods of the privatization process of Polish state-owned enterprises in years 1990‒2015
PublicationThis article presents methods of the privatization process of state-owned enterprises in Poland in the period of years 1990‒2015. The author presents the change of number of state-owned companies over the selected period as well as describes the main methods of ownership transformation used in Poland. First part presents the mechanism of commercialization. Second discusses the indirect privatization and contribution to NFI. Next,...
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‘Personas for lighting’. Three methods to develop personas for the indoor lighting environment
PublicationThe objective of this research is to describe and compare three different methods of generating ‘persona for lighting’ to envision users’ behaviour within the lighting environment. ‘Personas’ are used to represent typical users, highlighting their needs, perspectives, and expectations to aid user-centric design approaches. The researchers looked for the most useful method of shaping ‘personas for lighting’ to learn about users’...
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Molecular biaxiality determines the helical structure – infrared measurements of the molecular order in the nematic twist-bend phase of difluoro terphenyl dimer
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Comparison of the tests for equivalence of the measurement methods for measurement of PM10 dust in ambient air
PublicationThe paper presents the motives for conducting the equivalence tests and the reasons of discrepancies between the results of PM10 dust concentration obtained via the reference method and the methods based on 'on-site' measurement. The reference and non-reference methods of measurement of PM10 dust concentration in air have been discussed. Field tests for equivalence, following the Polish standard and the European Union (EU) guidelines,...
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Conformational studies of [Nphe5]SFTI-1 by means of 2D NMR spectroscopy in conjunction with molecular dynamics calculations
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Evaluation of Decision Fusion Methods for Multimodal Biometrics in the Banking Application
PublicationAn evaluation of decision fusion methods based on Dempster-Shafer Theory (DST) and its modifications is presented in the article, studied over real biometric data from the engineered multimodal banking client verification system. First, the approaches for multimodal biometric data fusion for verification are explained. Then the proposed implementation of comparison scores fusion is presented, including details on the application...
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Intramolecular transformation of an antifungal antibiotic nystatin A1 into its isomer, iso-nystatin A1 - structural and molecular modeling studies
PublicationNystatin A1, a polyene macrolide antifungal antibiotic, in a slightly basic or acidic solution undergoes an intramolecular transformation, yielding a structural isomer, the translactonization product, iso-nystatin A1 with lactone ring diminished by two carbon atoms. Structural evidence is provided by advanced NMR and Mass Spectrometry (MS) studies. Molecular dynamics simulations and quantum mechanics calculations gave the insight...
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Examining Statistical Methods in Forecasting Financial Energy of Households in Poland and Taiwan
PublicationThis paper examines the usefulness of statistical methods in forecasting the financial energy of households. The study’s objective is to create the innovative ratios that combine both financial and demographic information of households and implement them in the forecasting models. To conduct this objective, six forecasting models are developed using three different methods—discriminant analysis, logit analysis, and decision trees...
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Are the short cationic lipopeptides bacterial membrane disruptors? Structure-Activity Relationship and molecular dynamic evaluation
PublicationShort cationic lipopeptides are amphiphilic molecules that exhibit antimicrobial activity mainly against Grampositives. These compounds bind to bacterial membranes and disrupt their integrity. Here we examine the structure-activity relation (SAR) of lysine-based lipopeptides, with a prospect to rationally design more active compounds. The presented study aims to explain how antimicrobial activity of lipopeptides is affected by...
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A COMPARISON OF THE WIND SPECTRUM ACCORDING TO DIFFERENT METHODS - AN ORIGINAL PROJECT OF A BUILDING ON A CLIFF IN GDYNIA
PublicationThe article presents numerical simulations of the dynamic wind loads on the structure of a building designed on a cliff in Gdynia. The results obtained from the two methods: Davenport’s and Karman’s are compared. The results allowed a comparison of the two methods, and they provided an answer to the question how a construction, designed in such an unusual condition of a cliff behaves under the influence of the gusting wind. The...
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Comparison of Methods for Real and Imaginary Motion Classification from EEG Signals
PublicationA method for feature extraction and results of classification of EEG signals obtained from performed and imagined motion are presented. A set of 615 features was obtained to serve for the recognition of type and laterality of motion using 8 different classifications approaches. A comparison of achieved classifiers accuracy is presented in the paper, and then conclusions and discussion are provided. Among applied algorithms the...
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Performance Analysis of Machine Learning Methods with Class Imbalance Problem in Android Malware Detection
PublicationDue to the exponential rise of mobile technology, a slew of new mobile security concerns has surfaced recently. To address the hazards connected with malware, many approaches have been developed. Signature-based detection is the most widely used approach for detecting Android malware. This approach has the disadvantage of being unable to identify unknown malware. As a result of this issue, machine learning (ML) for detecting malware...
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Analysis of Transformation Methods of Hydroacoustic and Optoelectronic Data Based on the Tombolo Measurement Campaign in Sopot
PublicationMeasurements in the coastal zone are carried out using various methods, including Global Navigation Satellite Systems (GNSS), hydroacoustic and optoelectronic methods. Therefore, it is necessary to develop coordinate transformation models that will enable the conversion of data from the land and marine parts to one coordinate system. The article presents selected issues related to the integration of geodetic and hydrographic data....
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Verification of Selected Calculation Methods Regarding Shear Strength in Reinforced and Prestressed Concrete Beams
PublicationThe purpose of this article was an attempt to compare selected calculation methods regarding shear strength in reinforced and prestressed concrete beams. Several calculation methods were tested. This included codes: PN-EN 1992-1-1:2008 [1], ACI 318- 14 [2] and fib Model Code for Concrete Structures 2010 [3]. The analysis also consists of methods published in technical literature. Calculations of shear strengths were made based...
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Molecular basis of the osmolyte effect on protein stability: a lesson from the mechanical unfolding of lysozyme
PublicationOsmolytes are a class of small organic molecules that shift the protein folding equilibrium. For this reason, they are accumulated by organisms under environmental stress, and find applications in biotechnology where proteins need to be stabilized or dissolved. However, despite years of research, debate continues over the exact mechanisms underpinning the stabilizing and denaturing effect of osmolytes. Here, we simulated the mechanical...
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A Study on Influence of Normalization Methods on Music Genre Classification Results Employing kNN Algorithms
PublicationThis paper presents a comparison of different normalization methods applied to the set of feature vectors of music pieces. Test results show the influence of min-nlax and Zero-Mean normalization methods, employing different distance functions (Euclidean, Manhattan, Chebyshev, Minkowski) as a pre-processing for genre classification, on k-Nearest Neighbor (kNN) algorithm classification results.
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METHODS OF TEACHING SPATIAL AND URBAN PLANNING AT GEODESY AND CARTOGRAPHY
PublicationSpatial and town planning is a complex process caused by the interaction between natural and social systems at different temporal and spatial scales. That is the reason, why it is difficult to introduce this subject to students studying disciplines other than spatial or urban planning. The main problem is to define goals, the scope and expected educational effects. The second step is to choose the appropriate teaching and assessment...
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Comparison of two methods of sound extraction from guitar string video recordings
PublicationA comparison of two sound extraction methods from guitar string video recordings is presented in the paper. A brief overview of highframe rate camera technology and possible applications are included. The method using the image analysis from two such cameras is presented. The cameras are placed at the angle of 90 degrees for recording the image in three planes. The results achieved...
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Searching of the buried objects in the sea bottom by means of noninvasive methods
PublicationSearching of objects on the seabed or under its surface currently is a challenge for a number of researchers interested in the sea bottom. The problem relates to the objects on the depths of up to several tens of meters from the surface of the seabed. Finding the objects is the subject of interest for a wide group of users starting from archaeologists, and ending on groups interested in marine safety, as well as in military application...
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Verification of selected calculation methods regarding shear strength in beams without web reinforcement
PublicationThe purpose of the article was to compare selected calculation methods regarding shear strength in reinforced concrete beams without web reinforcement. Several calculation methods were tested. This included codes: PN-EN 1992-1-1:2008, ACI 318-14 and fib Model Code for Concrete Structures 2010. The analysis also consists of authorial methods published in technical literature. Calculations of shear strengths were made based on experimental...
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Developing Methods for Building Intelligent Systems of Information Resources Processing Using an Ontological Approach
PublicationThe problem of developing methods of information resource processing is investigated. A formal procedure description of processing text content is developed. A new ontological approach to the implementation of business processes is proposed. Consider that the aim of our work is to develop methods and tools for building intelligent systems of information resource processing, the core of knowledge bases of which are ontology’s, and...
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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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Review of sewage sludge management: standards, regulations and analytical methods
PublicationThis article presents the most popular methods of sewage sludge management and associated unit operations and processes referring to them. The most popular methods are: Reclamation and adaptation of lands to specific needs; plant cultivation not intended for consumption or for production of food; usage in agriculture; usage in building; recovery of phosphorus, rare earth metals or fats and usage in industry; producing combustible...
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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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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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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...