Filters
total: 6926
filtered: 5962
-
Catalog
Chosen catalog filters
displaying 1000 best results Help
Search results for: MOLECULAR-ORBITAL METHODS
-
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...
-
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...
-
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...
-
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...
-
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...
-
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...
-
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...
-
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...
-
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...
-
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,...
-
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...
-
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...
-
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...
-
Monitoring of metal structures with the dynamic methods
Publication -
Theoretical methods in thermodynamics of condensed phases
Publication -
Integrating Optical Spectroscopy and Chemometric Methods
Publication -
Data acquisition methods for GEM detectors
Publication -
Methods Used for the Eradication of Staphylococcal Biofilms
Publication -
Developments in Methods of Analysis for Naphthalene Sulfonates
Publication -
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...
-
The methods of technological machines’ rotors balance
Publication -
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...
-
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.
-
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.
-
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...
-
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...
-
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...
-
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...
-
Molecular Characterisation of Uterine Endometrial Proteins during Early Stages of Pregnancy in Pigs by MALDI TOF/TOF
Publication -
Plasma Treatment as an Unconventional Molecular Magnet Engineering Method
Publication -
Molecular diagnosis in type I epithelial ovarian cancer
Publication -
Molecular factors involved in the development of diabetic foot syndrome.
Publication -
Shape resonance of the ethylene anion stabilized in a molecular trap
Publication -
Low-Molecular-Weight Aldehyde Inhibitors of Cathepsin G
Publication -
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.
-
Role of electronic correlations in the transport characteristics of molecular junctions
Publication -
An efficient molecular docking using conformational space annealing
Publication -
Lipid-protein interactions in membranes: a molecular modelling study
Publication -
Reply to “Comment on ‘Molecular Origin of Anticooperativity in Hydrophobic Association'”
Publication -
Methods of solving the Atkins equation determine shear angle with taking into consideration a modern fracture mechanics
PublicationIn the paper are presented methods of solving nonlinear Atkins equation . The Atkins equation describe shear angle with taking into account properties of material cutting. To solve Atkins equation has been used iterative methods: Newton method and simplified method of simple iteration. Method of simple iteration is presented in the form of Java application.
-
Comparison of direct and inverse methods of satellite observations downscaling for the coastal zone area
PublicationThe Earth observation satellite imaging systems have known limitations, especially regarding their spatial and temporal resolution. Therefore, approaches which aim to combine data retrieved from sensors of higher temporal and lower spatial resolution with the data characterized by lower temporal but higher spatial resolution are of high interest. This allows for joint utilization of the advantages of both these types of sensors....
-
Methods of measurement signal acquisition from the rotational flow meter for frequency analysis
PublicationOne of the simplest and commonly used instruments for measuring the flow of homogeneous substances is the rotational flow meter. The main part of such a device is a rotor (vane or screw) rotating at a speed which is the function of the fluid or gas flow rate. A pulse signal with a frequency proportional to the speed of the rotor is obtained at the sensor output. For measurements in dynamic conditions, a variable interval between...
-
A Review of Emotion Recognition Methods Based on Data Acquired via Smartphone Sensors
PublicationIn recent years, emotion recognition algorithms have achieved high efficiency, allowing the development of various affective and affect-aware applications. This advancement has taken place mainly in the environment of personal computers offering the appropriate hardware and sufficient power to process complex data from video, audio, and other channels. However, the increase in computing and communication capabilities of smartphones,...
-
Targeting Spike‐ACE2 Interface of SARS‐CoV‐2 and its Omicron Variant: A Comparative Screening of Potential Inhibitors for Existing and Anticipating Variants Using Molecular Modelling Approach
PublicationThe recent COVID pandemic has shown major impact on public health and economic crisis. Despite the development of many vaccines and drugs against the severe acute respiratory syndrome (SARS) coronavirus 2, the pandemic still persists. The continued spread of the virus is largely driven by the emergence of viral variants such as α, β, γ, delta, epsilon spike, omicron and its subvariants (BA.1,2,3) which can evade the current vaccines...
-
Interaction of low energy electrons with formic acid monomer, dimer and trimer
PublicationConfigurations of the formic acid monomer, dimer and trimer are presented. We have calculated the total energies for these structures. We have considered also the negatively charged clusters and discussed the possible pathways of interaction of low energy electrons with monomers and clusters. Calculations have been executed using 6-311G** and 6-311++G** basis sets. The electron affinities of monomer and clusters are presented....
-
Evaluation of Machine Learning Methods for the Experimental Classification and Clustering of Higher Education Institutions
PublicationHigher education institutions have a big impact on the future of skills supplied on the labour market. It means that depending on the changes in labour market, higher education institutions are making changes to fields of study or adding new ones to fulfil the demand on labour market. The significant changes on labour market caused by digital transformation, resulted in new jobs and new skills. Because of the necessity of computer...
-
RDF dataset profiling - a survey of features, methods, vocabularies and applications
PublicationThe Web of Data, and in particular Linked Data, has seen tremendous growth over the past years. However, reuse and take-up of these rich data sources is often limited and focused on a few well-known and established RDF datasets. This can be partially attributed to the lack of reliable and up-to-date information about the characteristics of available datasets. While RDF datasets vary heavily with respect to the features related...
-
Environmental impact of construction. Methods of conscious shaping architecture in terms of ecological solutions
PublicationShaping an ecologically conscious society is a process that also affects architecture. Currently, designers are eagerly looking for solutions that are beneficial in terms of carbon footprint. For the proper multi-criteria assessment and selection of adequate solutions, it is necessary to use appropriate tools such as, for example, the Life Cycle Assessment (LCA) method or the rules of ecological certification (BREEAM and LEED)....
-
Virulence, antifungal susceptibility and molecular mechanisms of echinocandin resistance among Candida isolates recovered from clinical specimens
PublicationFungi of the genus Candida belong to the natural microflora of healthy individuals. However, they can also be a cause of opportunistic infections especially among patients with an impaired immune system. The first line therapy of Candida infections is based on triazoles. However, in recent years there an increase of azole resistant Candida spp., in particular C. glabrata and C. krusei, has been observed. For this reason, echinocandin...
-
Anomaly Detection in Railway Sensor Data Environments: State-of-the-Art Methods and Empirical Performance Evaluation
PublicationTo date, significant progress has been made in the field of railway anomaly detection using technologies such as real-time data analytics, the Internet of Things, and machine learning. As technology continues to evolve, the ability to detect and respond to anomalies in railway systems is once again in the spotlight. However, railway anomaly detection faces challenges related to the vast infrastructure, dynamic conditions, aging...