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Search results for: MOLECULAR-ORBITAL METHODS
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Chitosan-Based Membranes as Gentamicin Carriers for Biomedical Applications — Influence of Chitosan Molecular Weight
PublicationOver the past decade, much attention has been paid to chitosan as a potential drug carrier because of its non-toxicity, biocompatibility, biodegradability and antibacterial properties. The effect of various chitosan characteristics on its ability to carry different antibiotics is discussed in the literature. In this work, we evaluated the influence of the different molecular weights of this polymer on its potential as an antibacterial...
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Qualitative Research Methods
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FORECASTING - QUANTITATIVE METHODS
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The Indication Methods and Techniques of Urban Light Pollution
PublicationThe goal of this study is to review and categorize approaches and methods of facing urban light pollution. Probing various references and documents, the current practice focus on extracting and reviewing different types of urban light pollution detection, survey, and measurement to define a taxonomy of methods by instant comparison. The means of measurement and detecting this pollution include 14 most cited techniques that have...
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Molecular Oncology
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MOLECULAR PHARMACOLOGY
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Review of Cybersecurity Assessment Methods: Applicability Perspective
PublicationCybersecurity assessments are crucial in building the assurance that vital cyberassets are effectively protected from threats. Multiple assessment methods have been proposed during the decades of the cybersecurity field. However, a systematic literature search described in this paper reveals that their reviews are practically missing. Thus, the primary objective of this research was to fulfil this gap by comprehensively identifying...
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Molecular Umbrellas Modulate the Selective Toxicity of Polyene Macrolide Antifungals
PublicationAntifungal polyene macrolide antibiotics Amphotericin B (AmB) and Nystatin (NYS) were conjugated through the ω-amino acid linkers with diwalled “molecular umbrellas” composed of spermidine-linked deoxycholic or cholic acids. The presence of “umbrella” substituents modulated biological properties of the antibiotics, especially their selective toxicity. Some of the AmB-umbrella conjugates demonstrated antifungal in vitro activity...
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Advanced Ship Control Methods
PublicationThe chapter presents two main streams of research in vessel control at sea: dynamic positioning (DP) of the vessel and decision support in case of collision at sea. The control structure and basic requirements for the DP system are defined. Selected issues of automatic control of a dynamically positioned vessel are discussed. A review of advanced methods of controlling a DP ship is carried out, taking into account the tasks of...
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Quest for the Molecular Basis of Improved Selective Toxicity of All-Trans Isomers of Aromatic Heptaene Macrolide Antifungal Antibiotics
PublicationThree aromatic heptaene macrolide antifungal antibiotics, Candicidin D, Partricin A (Gedamycin) and Partricin B (Vacidin) were subjected to controlled cis-trans to all trans photochemical isomerization. The obtained all-trans isomers demonstrated substantially improved in vitro selective toxicity in the Candida albicans cells: human erythrocytes model. This effect was mainly due to the diminished hemotoxicity. The molecular modeling...
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Comparison of developed gaze point estimation methods
PublicationThis paper presents the software part of an inexpensive hands-free eye tracking system. The system works using infrared illumination like most of the available eye trackers. Two methods allowing estimation the gaze point on computer screen are compared. Research on effectiveness of these methods is discussed and the better one is indicated.
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Energy Consumption Analysis Methods in Industry
PublicationThis paper overviews applied methods to evaluate energy consumption in Industry. The most important law regulations are presented, which decide on the necessity to conduct an effec - tive energetic economy. Basic assumptions are defined to calculate direct and cumulative energy consumption. The pros and cons of using each method are presented.
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Capillary Electrophoresis in Determination of Low Molecular Mass Organic Acids
PublicationThis paper presents overviews the capabilities of capillary electrophoretic techniques to determine low molecular mass organic acids in a variety of aqueous, gas and solid samples. It mainly focuses on short - chain carboxylic acids containing one or more carboxylic groups and possibly some other functional groups (hydroxyl, keto-, amino- etc.). Finally the procedures applied to the determine the acids in different matrices are...
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Long range molecular dynamics study of interactions of the eukaryotic glucosamine-6-phosphate synthase with fructose-6-phosphate and UDP-GlcNAc
PublicationGlucosamine-6-phosphate synthase (EC 2.6.1.16) is responsible for catalysis of the first and practically irreversible step in hexosamine metabolism. The final product of this pathway, uridine 5 diphospho Nacetyl- d-glucosamine (UDP-GlcNAc), is an essential substrate for assembly of bacterial and fungal cell walls. Moreover, the enzyme is involved in phenomenon of hexosamine induced insulin resistance in type II diabetes, which...
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ortho-Fluorobenzanilides and ortho-fluorothiobenzanilides: Molecular conformations and crystal packing
PublicationSeries of 2-fluoro and 2,6-difluorobenzanilides and their thiobenzanilide analogs have been synthesized to investigate the influence of the fluorine atom on their crystal structures and self-assembly in the crystal lattice. The X-ray analysis of the single crystal revealed that the synthesized molecules adopt a geometry being deflected from planarity. The deflection was investigated by analysis of dihedral angles between mean planes...
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Changes of Conformation in Albumin with Temperature by Molecular Dynamics Simulations
PublicationThis work presents the analysis of the conformation of albumin in the temperature range of 300K – 312K, i.e., in the physiological range. Using molecular dynamics simulations, we calculate values of the backbone and dihedral angles for this molecule. We analyze the global dynamic properties of albumin treated as a chain. In this range of temperature, we study parameters of the molecule and the conformational entropy derived from...
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Mathematical methods in engineering
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Microscopy methods in nanotechnology
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ESynthesis methods of nanomaterials
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Microscopy methods in nanotechnology
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Positron scattering on molecular hydrogen: Analysis of experimental and theoretical uncertainties
PublicationExperiments performed in recent years on positron scattering from molecular hydrogen indicated a rise of the total cross section in the limit of zero energy, but essentially disagree on the amplitude of this rise. Mitroy and collaborators [J.-Y. Zhang et al., Phys. Rev. Lett. 103, 223202 (2009)] predicted a scattering length somewhat different from values deduced experimentally. Using a Markov chain Monte Carlo modified effective...
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Recent developments in the determination of residual solvents in pharmaceutical products by microextraction methods
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Faults and Fault Detection Methods in Electric Drives
PublicationThe chapter presents a review of faults and fault detection methods in electric drives. Typical faults are presented that arises for the induction motor, which is valued in the industry for its robust construction and cost-effective production. Moreover, a summary is presented of detectable faults in conjunction with the required physical information that allow a detection of specific faults. In order to address faults of a complete...
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Field Methods (formerly: Cultural Anthropology Methods)
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Novel and Efficient Methods for the Synthesis of Symmetrical Trisulfides
PublicationWe have developed a convenient methods for the synthesis of symmetrical trisulfides under mild conditions in very good yields. The described methods are based on the straightforward preparation of 5,5-dimethyl-2-thioxo-1,3,2-dioxaphosphorinane-2-disulfanyl derivatives from readily available 5,5-dimethyl-2-sulfanyl-2-thioxo-1,3,2-dioxaphosphorinane or bis(5,5-dimethyl-2-thioxo-1,3,2-dioxaphosphorinan-2-yl) disulfide. The symmetrical...
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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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Data Mining Applications and Methods in Medicine
PublicationIn this paper we describe the research area of data mining and its applications in medicine. The origins of data mining and its crucial features are shortly presented. We discuss the specificity of medicine as an application area for computer systems. Characteristic features of the medical data are investigated. Common problems in the area are also presented as well as the strengths and capabilities of the data mining methods....
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Cybersecurity Assessment Methods—Why Aren’t They Used?
PublicationA recent survey of cybersecurity assessment methods proposed in academic and research environments revealed that their adoption in operational settings was extremely scarce. At the same time, the frameworks developed by industrial communities have been met with broad reception. The question arises of what contributed to the success of the methods. To answer it, three-part research that employed evaluation criteria, qualitative...
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[NF] Physical Research Methods I: Computational methods for transport phenomena
e-Learning Courses{mlang pl} Dyscyplina: NF Zajęcia obowiązkowe dla doktorantów I i II roku Prowadzący: Prof. Maurizio Dapor Liczba godzin: 15 Forma zajęć: wykład/seminarium {mlang} {mlang en} Discipline: NF Obligatory course for 1st and 2nd-year PhD students Academic teacher: Prof. Maurizio Dapor Total hours of training: 15 teaching hours Course type: lecture/seminar {mlang}
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Investigation of educational processes with affective computing methods
PublicationThis paper concerns the monitoring of educational processes with the use of new technologies for the recognition of human emotions. This paper summarizes results from three experiments, aimed at the validation of applying emotion recognition to e-learning. An analysis of the experiments’ executions provides an evaluation of the emotion elicitation methods used to monitor learners. The comparison of affect recognition algorithms...
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Fabrication methods of smart composite coatings - review
PublicationPostoperative bacterial infections are one of the main reasons for unsuccessful implantation of long-term implants. The development of bacterial infection requires antibiotic therapy, in extreme cases a reimplantation procedure is necessary. In order to provide materials for implants with antibacterial properties, they are subjected to modifications to create a coating that will release the drug substance, when the inflammation...
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SACAM A Model for Describing and Classifying Sentiment Analysis Methods
PublicationIn this paper we introduce SACAM — a model for describing and classifying sentiment analysis (SA) methods. The model focuses on the knowledge used during processing textual opinions. SACAM was designed to create informative descriptions of SA methods (or classes of SA methods) and is strongly integrated with its accompanying graphical notation suited for presenting the descriptions in diagrammatical form. The paper discusses applications...
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Methods of trend removal in electrochemical noise data – overview
PublicationIn this paper we shall review popular methods of trend removal from electrochemical noise time records. The basic principles of operation of the six most popular methods are explained. The proposed methods are: high - pass filtering, Moving Average Removal, polynomial detrending, wavelet detrending, Empirical Mode Decomposition and Variational Mode Decomposition. Estimation of trend removal quality...
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Application of Multivariate Analysis Methods in Welding Engineering
PublicationPhenomena and processes taking place during welding are usually very complex and, for this reason, should be described using multivariate methods. The article discusses the methodological basis and selected application areas as regards the solving of welding problems using statistical multivariate methods. In addition, the article presents exemplary applications of the design of experiment, multiple regression analysis, cluster...
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Measurement of sub-nanometer molecular layers with ISFET without a reference electrode dependency
PublicationA new method of detection and measurement with sub-nanometer resolution of layers adsorbed or bonded to the ISFET's gate dielectric was presented. The sensitivity of this method is high enough to detect even partial mono-layer covering. The transconductance measurement of the ISFET provides independence of the output signal from pH changes and the driving electrode electrochemical potential instabilities. The stable reference electrode...
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Magnetic and infrared thermography methods in detection of antipersonnel landmines
PublicationIn this paper the two alternative methods of antipersonnel landmine detection are shown: the magnetic method and the active infrared thermography. The experimental results of the detection of selected, plastic mines using both methods are also presented.
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Developing competences for cooperation in international teams - tools and methods
PublicationThe article presents the training methods that can be used to develop intercultural competences which are extremely important while working in intercultural teams. The mentioned methods like: case-studies, collaborating, role-play simulations, team working, video presentations and others are presented on the basis of authors’ experiences while teaching the international groups of students at Faculty of Management and Economics...
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Corrosion Monitoring in Petroleum Installations—Practical Analysis of the Methods
PublicationThis paper presents the most typical corrosion mechanisms occurring in the petroleum industry. The methods of corrosion monitoring are described for particular corrosion mechanisms. The field and scope of the application of given corrosion-monitoring methods are provided in detail. The main advantages and disadvantages of particular methods are highlighted. Measurement difficulties and obstacles are identified and widely discussed...
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Nuclear Magnetic Resonance data for the synthesis of esterase cleavable antifungal conjugates containing fatty acids as molecular carriers
Open Research DataNMR data for novel organic compounds - conjugates composed of C2-18 fatty acid (FA) residues as a molecular carrier and 5-fluorocytosine (5-FC) as an active agent, released upon the action of intracellular esterases on the ester bond between FA and “trimethyl lock” intramolecular linker.
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Influence of a lipid bilayer on the conformational behavior of amphotericin B derivatives - A molecular dynamics study.
PublicationAmphotericin B (AmB) is an effective but very toxic antifungal antibiotic. In our laboratory a series of AmB derivatives of improved selectivity of action was synthesized and tested. To understand molecular basis of this improvement, comparative conformational studies of amphotericin B and its two more selectivederivatives were carried out in an aqueous solution and in a lipid membrane. These molecular simulation studies revealed...
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Spectroscopic studies on physicochemical properties of selected unsymmetrical bisacridine derivatives and NMR analysis of their interactions with the model sequence Pu22 aided by molecular dynamics
PublicationIn recent years, new promising acridine derivatives have appeared, belonging to the unsymmetrical bisacridines (UAs) family with high anticancer activity. Both their physicochemical properties and their mechanism of action at the molecular level have not been thoroughly analyzed so far. Four derivatives were selected for the study, termed as: C-2028, C-2041, C-2045 and C-2053. The first aim of this work was to determine the protonation...
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Homocitrate synthase gene as a new molecular target in diagnostics of Candida spp. infections
PublicationNew potential molecular target which will be investigated during this research (homocitrate synthase gen) is the innovative target other than ribosomal DNA. This gene encodes enzyme present only in fungi and some Archaea what significantly increases specificity. It also reduces risk of contamination or influence of other factors (reaction with other DNA present in sample derived from bacteria or host cells) what excludes false...
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Determination of Antioxidant Activity of Vitamin C by Voltammetric Methods
PublicationVoltammetric methods—cyclic (CV) and differential pulse voltammetry (DPV) are considered the most appropriate way to evaluate antioxidant activity of redox active compounds. They provide information about both mechanism and kinetics of electrochemical oxidation of antioxidants as well as their physical and chemical properties such as the redox potential or the number of electrons transferred. These methods are helpful for understanding...
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CONCRETE MIX DESIGN USING ABRAMS AND BOLOMEY METHODS
PublicationOne way to reduce the consumption of cement is to optimize its use. Many known methods of concrete design, based on the Abrams law and the Bolomey method. Therefore, the authors chose those methods for analysis. The concrete composition with the assumed strength class, calculated by any method differs significantly. This applies especially to the cement content, as its content in the composition of concrete varies from 20 to 50%....
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Selected Methods for the Chemical Phosphorylation and Thiophosphorylation of Phenols
PublicationThis Focus Review gathers together a selection of methods for the chemical phosphorylation of phenols that employ three‐ and four‐coordinate phosphorus compounds. Phosphorylated scaffolds can exhibit enhanced properties compared to their non‐phosphorylated analogues, such as increased biological activity and increased/decreased solubility; as such, phosphorus compounds have gained more and more interest in organic and medicinal...
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Methods of Tire Rolling Resistance Measurements
PublicationTire rolling resistance is one of the factors related to tire/road interaction that has important influence on road vehicles performance. Raising fuel price and increased concern related to the environmental changes result in growing interest in reduction of tire rolling resistance that influences fuel consumption, especially in free-flowing highway traffic with moderate speeds. There are several methods of tire rolling resistance measurements....
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Analysis of Historic Brick Walls' Strengthening Methods
PublicationAnalysis of the behavior of historical brick walls is difficult and complicated. However, computer calculations are being increasingly used in the evaluation of cultural heritage buildings and some of their elements. The aim of this paper is to analyze the historic brick walls reinforcement. Different methods of strengthening are compared and discussed. Numerical analysis, based on finite element method, was conducted on the assumption...
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Molecular dynamics-based model of VEGF-A and its heparin interactions
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Molecular Insight into the Self-Assembly Process of Cellulose Iβ Microfibril
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Agile Methods In Formation of Metropolis Neighbourhood
PublicationA study of the zone adjoining the metropolis area of Tricity (Poland) was conducted on the basis of analyses of changes in spatial development, outline planning decisions and local plans of spatial development. Localities placed at several dozen kilometres from strongly urbanized areas do not constitute metropolis outskirts. The vicinity of large urban centres is an obstacle to the development of localities as self-sufficient units...