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Search results for: MOLECULAR-ORBITAL METHODS
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Fifth Workshop on Atomic and Molecular Physics
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An ancestral molecular response to nanomaterial particulates
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Molecular structure and electrochemical properties of alkyldithiocarbamates.
PublicationZastosowano klasyczne metody elektroanalityczne do badania właściwości redoks ditiokarbaminianów litu w środowisku dimetylosulfotlenku. Użyto elektrody z platyny i węgla szklistego. Badane związki zsyntezowano z N,N'-dimetyloetylenodiaminy, do której podstawiono jedną lub dwie grupy ditiokarbonylowe na drodze reakcji z CS2 w środowisku alkalicznym. Stwierdzono, że elektrochemiczne utlenianie ditiokarbaminianów przebiega z udziałem...
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Molecular modelling of a psychrophilic β-galactosidase
PublicationAntarktyczny szczep, gram-ujemnych bakterii, wyizolowanych z przewodu pokarmowego kryla z gatunku Thyssanoessa macrura, sklasyfikowany na podstawie analizy sekwencji nukleotydowej geny 16S rDNA jako Pseudoalteromonas sp. 22b jest producentem wewnątrzkomórkowej zimnolubnej beta-galaktozydazy. Ponieważ enzym ten wykazuje wysoką aktywność katalityczną w zakresie temperatur od 0 do 30 stC, stanowi on atrakcyjny biokatalizator, użyteczny...
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Methods of structural studies for GT
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Applications of AI methods in enterprise
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METHODS FOR QUALITY ASSURANCE AND CONTROL
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Application of AI Methods in Enterprise
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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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Comparison of Tracking Methods in Respect of Automation of Animal Behavioral Test
PublicationAutomation in experiments carried out on animals is getting more and more important in research. Computers take over laborious and time-consuming activities like recording and analysing images of experiment scene. The first step in an image analysis is finding and distinguishing between the observed animals, and then tracking all objects during the experiment. In this paper four tracking methods are presented. Quantitative and...
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Methods of Improving Speech Intelligibility for Listeners with Hearing Resolution Deficit
PublicationMethods developed for real-time time scale modification (TSM) of speech signal are presented. They are based onthe non-uniform, speech rate depended SOLA algorithm (Synchronous Overlap and Add). Influence of theproposed method on the intelligibility of speech was investigated for two separate groups of listeners, i.e. hearingimpaired children and elderly listeners. It was shown that for the speech with average rate equal to or...
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Review of methods for assessing traffic conditions on basic motorway and expressway sections
PublicationMotorways and expressways are the core of each country’s road system. Road planning, design and management requires tools to ensure that roads have the right geometry, traffic layout and equipment. These include methods for capacity estimation and assessing traffic conditions. Because the paper focusses on the basic segments of motorways and expressways (sections located between interchanges and outside of their influence), its...
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Molecular dynamics study of the influence of calcium ions on the conformation of gelsolin S2 domain
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Endothelial dysfunction due to eNOS uncoupling: molecular mechanisms as potential therapeutic targets
PublicationNitric oxide (NO) is one of the most important molecules released by endothelial cells, and its antiatherogenic properties support cardiovascular homeostasis. Diminished NO bioavailability is a common hallmark of endothelial dysfunction underlying the patho‑ genesis of the cardiovascular disease. Vascular NO is synthesized by endothelial nitric oxide synthase (eNOS) from the substrate L‑arginine (L‑Arg), with tetrahydrobiopterin...
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Applying molecular dynamics simulation to take the fracture fingerprint of polycrystalline SiC nanosheets
PublicationGraphene-like nanosheets are the key elements of advanced materials and systems. The mechanical behavior of the structurally perfect 2D nanostructures is well documented, but that of polycrystalline ones is less understood. Herein, we applied molecular dynamics simulation (MDS) to take the fracture fingerprint of polycrystalline SiC nanosheets (PSiCNS), where monocrystalline SiC nanosheets (MSiCNS) was the reference nanosheet....
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Molecular mechanism(s) of regulation(s) of c-MET/HGF signaling in head and neck cancer
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Overview of the three multicriteria approaches applied to a global assessment of analytical methods
PublicationCritical and global evaluation of analytical methods should be one of the primary goals in analytical chemistry. A holistic approach, however, requires a look at the varied features: commonly discussed validation criteria, often underrated practical and economic aspects, and typically overlooked compliance with the principles of green analytical chemistry. Carrying out such an assessment in a critical and transparent way is extremely...
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Ammonia Gas Sensors: Comparison of Solid-State and Optical Methods
PublicationHigh precision and fast measurement of gas concentrations is important for both understanding and monitoring various phenomena, from industrial and environmental to medical and scientific applications. This article deals with the recent progress in ammonia detection using in-situ solid-state and optical methods. Due to the continuous progress in material engineering and optoelectronic technologies, these methods are among the most...
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A study on signal processing methods applied to hearing aids
PublicationThis paper presents a short survey on current technology available in hearing aids with a focus on digital signal processing techniques used. First, factors influencing the hearing aid effectiveness are introduced. Then, examples of the present DSP methods and strategies are provided. Also, a description of current limitations of hearing aids and future trends of development are shown. Finally, the notion of computational auditory...
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Some Optimization Methods for Simulations in Volunteer and Grid Systems
PublicationIn this chapter, some optimization methods have been presented for improving performance of simulations in the volunteer and grid computing system called Comcute. Some issues related to the cloud computing can be solved by presented approaches as well as the Comcute platform can be used to simulate execution of expensive and energy consuming long-term tasks in the cloud environment. In particular, evolutionary algorithms as well...
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Methods of navigation in the mobile application supporting movement of the blind
PublicationThis paper presents conclusions from the last development phase of the “Voice Maps” project. Authors specify newly found available options for navigation in affordable system for the blind with all their related aspects. System uses dedicated geographical data, built-in smartphone GPS receivers and DGPS external device in order to assist blind users in their everyday travelling. Authors also discuss new methods to improve positioning...
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Molecular picture of hydroxide anion hydration in aqueoussolutions studied by FT-IR ATR spectroscopy
PublicationHydratacja anionu hydroksylowego w wodnych roztworach wodorotlenków metali alkalicznych (LiOH, NaOH, KOH) została zbadana metodą spektroskopii oscylacyjnej FT-IR całkowitego wewnętrznego odbicia (ATR). Widma oscylacyjne wody dostarczają cennych informacji na temat stanu strukturalnego cząsteczek wody w sferach hydratacyjnych, wynikających ze sprzężeń oscylatorów w układzie. Wykazano, że drganie normalne rozciągające cząsteczki...
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Wojciech Wojnowski dr inż.
PeopleUkończył V Liceum Ogólnokształcące w Gdańsku w klasie o profilu matematyczno-fizycznym z wykładowym językiem angielskim. W 2009 roku rozpoczął studia na Wydziale Chemicznym PG na kierunku technologia chemiczna, uzyskując w 2012 roku tytuł inżyniera, a w 2013 tytuł magistra. W latach 2013–2015 studiował sinologię na Uniwersytecie w Nankinie dzięki uzyskaniu Stypendium Rządu ChRL. Po powrocie do Polski w 2015 roku rozpoczął studia...
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Comparative Analysis of Text Representation Methods Using Classification
PublicationIn our work, we review and empirically evaluate five different raw methods of text representation that allow automatic processing of Wikipedia articles. The main contribution of the article—evaluation of approaches to text representation for machine learning tasks—indicates that the text representation is fundamental for achieving good categorization results. The analysis of the representation methods creates a baseline that cannot...
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Comparison of three methods of EPR retrospective dosimetry in watch glass
PublicationIn this article we present results of our follow-up studies of samples of watch glass obtained and examined within a framework of international intercomparison dosimetry project RENEB ILC 2021. We present three methods of dose reconstruction based on EPR measurements of these samples: calibration method (CM), added dose method (ADM) and added dose&heating method (ADHM). The study showed that the three methods of dose reconstruction...
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ANALYSIS OF BONE WEDGE DIMENSIONS SELECTION METHODS IN HIGH TIBIAL OSTEOTOMY
PublicationThe article presents the analysis of methods for selecting dimensions of bone wedge for high tibial osteotomy. The existing methods are described along with the procedure. In the following paragraphs, deficiencies in the selection of bone wedge dimensions and global trends in this field have been demonstrated. Based on the numerical analysis, the problem appearing in the wrong choice of bone wedge imensions was illustrated.
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New PCR test for detection of Candida glabrata based on the molecular target chosen by the RAPD technique
PublicationRapid, reliable diagnosis is a necessary condition for the successful treatment of infections. Such diagnostic assays are continually being developed. #e paper presents a method for selecting the molecular target for PCR-based diagnostics based on the comparison of RAPD patterns. A sequence encoding Candida glabrata CBS138 hypothetical protein was selected. The limit of detection for PCR and real-time PCR reactions with DNA extracted...
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Application of gas chromatographic data and 2D molecular descriptors for accurate global mobility potential prediction
PublicationMobility is a key feature affecting the environmental fate, which is of particular importance in the case of persistent organic pollutants (POPs) and emerging pollutants (EPs). In this study, the global mobility classification artificial neural networks-based models employing GC retention times (RT) and 2D molecular descriptors were constructed and validated. The high usability of RT was confirmed based on the feature selection...
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Development of novel smartphone-based methods of wine quality assessment
PublicationThe doctoral dissertation concerns the development of novel smartphone-based analytical methods of wine quality evaluation, which would be in line with the stipulations of green and equitable analytical chemistry. This solution is based on the analysis of biogenic amines and selected bioactive compounds. The dissertation is based on four articles containing the results of research which led to the development of smartphone-based...
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State of the art and prospects of methods for determination of lipophilicity of chemical compounds
PublicationLipophilicity of the compounds is useful to (i) explain their distribution in biological systems, which is different in plant and in animal organisms, (ii) predict the possible pathways of pollutant transport in the environment, and (iii) support drug discovery process and select optimal composition in terms of bioactivity and bioavailability. The lipophilic properties can be determined by two main approaches, experimental, which...
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Spectral Methods for Modelling of Wave Propagation in Structures in Terms of Damage Detection—A Review
PublicationModern methods of detection and identification of structural damage direct the activities of scientific groups towards the improvement of diagnostic methods using for example the phenomenon of mechanical wave propagation. Damage detection methods that use mechanical wave propagation in structural components are extremely effective. Many different numerical approaches are used to model this phenomenon, but, due to their universal...
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Low-power device simulator for micro-energy measurement methods testing
PublicationThe paper presents low-power device simulator designed for testing of micro-energy measurement methods. Such kind methods can be used for evaluation of power systems based on Energy Harvesting. The device allows to set the current consumption characteristic over the time, thus making possible playing the role of different types of low-power devices e.g. simulating sensor network node.
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Time-of-flight electron scattering from molecular hydrogen: Benchmark cross sections for excitation of the X1Σ+g→b3Σ+u transition
PublicationThe electron impact X1Σ+g to b3Σ+u transition in molecular hydrogen is one of the most important dissociation pathways to forming atomic hydrogen atoms, and is of great importance in modeling astrophysical and industrial plasmas where molecular hydrogen is a substantial constituent. Recently it has been found that the convergent close-coupling (CCC) cross sections of Zammit et al. [Phys. Rev. A 95, 022708 (2017)] are up to a factor...
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A comparative analysis of methods and tools for low impact development (LID) site selection
PublicationThe site selection for Low Impact Development (LID) practices is a significant process. It affects the effectiveness of LID in controlling stormwater surface runoff, volume, flow rate, and infiltration. This research paper presents a comprehensive review of various methods used for LID site selection. It starts by introducing different methods and tools. Three main methods: index-based methods, GIS-based multi-criteria decision...
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Gains selection of non-proportional observers of an induction motor with dyadic methods
PublicationThe paper presents issues related to calculation of gains of non-proportional observers of magnetic fluxes of an induction motor. A transformation is discussed, based on dyadic matrices, that affords possibility of applying well-known methods used in single-output systems to observers of multi-output systems. The impact of dyadic transformation on possibility of poles placement of the observer is analyzed....
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Simple smartphone-based methods for the determination of bioactive compounds in wine
PublicationA set of simple smartphone-based methods of bioactive compounds determination were developed for wine analysis. Procedures for smartphone-based determination of the total content of phenolic compounds, flavonoids, anthocyanins and biogenic amines, as well as measurement of antioxidant activity were developed and fully validated. The experimental setup is based on smartphone and 3D-printed device, though it is very simple and can...
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The Product of Matrix Metalloproteinase Cleavage of Doxorubicin Conjugate for Anticancer Drug Delivery: Calorimetric, Spectroscopic, and Molecular Dynamics Studies on Peptide–Doxorubicin Binding to DNA
PublicationMatrix metalloproteinases (MMPs) are extracellular matrix degradation factors, promoting cancer progression. Hence, they could provide an enzyme-assisted delivery of doxorubicin (DOX) in cancer treatment. In the current study, the intercalation process of DOX and tetrapeptide-DOX, the product of the MMPs' cleavage of carrier-linked DOX, into dsDNA was investigated using stationary and time-resolved fluorescence spectroscopy, UV-Vis...
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Fractional Spectral and Fractional Finite Element Methods: A Comprehensive Review and Future Prospects
PublicationIn this article, we will discuss the applications of the Spectral element method (SEM) and Finite element Method (FEM) for fractional calculusThe so-called fractional Spectral element method (f-SEM) and fractional Finite element method (f-FEM) are crucial in various branches of science and play a significant role. In this review, we discuss the advantages and adaptability of FEM and SEM, which provide the simulations of fractional...
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Equivalent temperature for design of airport pavements using mechanistic-empirical methods
PublicationThe paper presents implementation of equivalent temperature for design of airport asphalt pavements. The calculation methods of equivalent temperature: the Shell method, the French method and method that use the Asphalt Institute fatique criteria were presented. An example of calculations of equivalent temperature for Gdansk Airport was introduced and discussed. It was shown that methods of calculation of equivalent temperature...
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A Note on Knowledge Management Education: Towards Implementing Active Learning Methods
PublicationKnowledge Management as an area of education is still a big challenge for teachers and practitioners. Nevertheless, there are several useful teaching methods in active education, especially oriented towards courses where innovation and delivering dynamic knowledge are critical. The goal of the paper is to present and discuss criteria relevant in the selection of active educational methods supporting knowledge management courses....
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Furan Fragmentation in the Gas Phase: New Insights from Statistical and Molecular Dynamics Calculations
PublicationWe present a complete exploration of the different fragmentation mechanisms of furan (C4H4O) operating at low and high energies. Three different theoretical approaches are combined to determine the structure of all possible reaction intermediates, many of them not described in previous studies, and a large number of pathways involving three types of fundamental elementary mechanisms: isomerization, fragmentation, and H/H2 loss...
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The application of non-destructive methods in the diagnostics of the approach pavement at the bridges
PublicationThe article presents the possibility of using non-destructive methods of road pavement diagnostics as an alternative to traditional means to assess the reasons for premature cracks adjacent to bridge objects. Two scanning methods were used: laser scanning to measure geometric surface deformation and ground penetrating radar (GPR) inspection to assess the road pavement condition. With the use of a laser scanner, an effective tool...
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Performance of LSP preemption methods in different MPLS networks
PublicationPreemption in Multiprotocol Label Switching (MPLS) is an optional traffic engineering technique used to create a new path of high priority when there is not enough bandwidth available. In such case the path is admitted by removing one or more previously allocated paths of lower priority. As there are usually many possible sets of low priority paths which can be selected, a preemption algorithm is being started to select the best...
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Analysis of GNSS, Hydroacoustic and Optoelectronic Data Integration Methods Used in Hydrography
PublicationThe integration of geospatial data in hydrography, performed using different measurement systems, involves combining several study results to provide a comprehensive analysis. Each of the hydroacoustic and optoelectronic systems is characterised by a different spatial reference system and the method for technical implementation of the measurement. Therefore, the integration of hydrographic data requires that problems in selected...
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Novel 2-alkythio-4-chloro-N-[imino(heteroaryl)methyl]benzenesulfonamide Derivatives: Synthesis, Molecular Structure, Anticancer Activity and Metabolic Stability
PublicationA series of novel 2-alkythio-4-chloro-N-[imino-(heteroaryl)methyl]benzenesulfonamide derivatives, 8–24, were synthesized in the reaction of the N-(benzenesulfonyl)cyanamide potassium salts 1–7 with the appropriate mercaptoheterocycles. All the synthesized compounds were evaluated for their anticancer activity in HeLa, HCT-116 and MCF-7 cell lines. The most promising compounds, 11–13, molecular hybrids containing benzenesulfonamide...
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Evaluation of Path Based Methods for Conceptual Representation of the Text
PublicationTypical text clustering methods use the bag of words (BoW) representation to describe content of documents. However, this method is known to have several limitations. Employing Wikipedia as the lexical knowledge base has shown an improvement of the text representation for data-mining purposes. Promising extensions of that trend employ hierarchical organization of Wikipedia category system. In this paper we propose three path-based...
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Relation of the polymorphism of cyp51A sequence and the susceptibility of Aspergillus fumigatus isolates to triazoles determined by commercial gradient test (Etest) and by reference methods
PublicationThe aim of this study was to evaluate the accuracy of commercial gradient test (Etest) in the detection of triazole resistant Aspergillus fumigatus isolates using reference microdilution methods and the analysis of sequences of the cyp 51A gene. The study was performed on twenty clinical isolates which were identified as Aspergillus fumigatus based on the DNA sequences of the ITS1-2 fragment of ribosomal DNA and the β-tubulin gene,...
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Study of data scheduling methods in the WiMAX Mobile metropolitan area networks
PublicationThe paper discusses basic assumptions of the WiMAX Mobile system. It also presents and analyses the results of simulation tests run for selected data scheduling methods and subcarrier allocation. Based on the test results, the authors have prepared a comparative analysis of two popular data scheduling methods, i.e. WRR and PF, and their own method CDFQ which uses information about the current channel situation for the queuing processes...
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Research Methods BiM 2022/23
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Research Methods BiM 2023/24
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