Filtry
wszystkich: 6874
-
Katalog
- Publikacje 5913 wyników po odfiltrowaniu
- Czasopisma 342 wyników po odfiltrowaniu
- Konferencje 31 wyników po odfiltrowaniu
- Osoby 145 wyników po odfiltrowaniu
- Projekty 6 wyników po odfiltrowaniu
- Kursy Online 176 wyników po odfiltrowaniu
- Wydarzenia 6 wyników po odfiltrowaniu
- Dane Badawcze 255 wyników po odfiltrowaniu
wyświetlamy 1000 najlepszych wyników Pomoc
Wyniki wyszukiwania dla: MOLECULAR-ORBITAL METHODS
-
Organisational methods in teaching ergonomics
PublikacjaCivilisation generates many problems connected with job, which cannot be resolved by one field of science that deals with matters fragmentarily, only from its own point of view. Ergonomics, i.e. synthetic knowledge about job, can solve these problems by using the resources of many fields, e.g. physiology, psychology, technical science or economy. The achievements of these fields are used in ergonomics and thus problems connected...
-
Mangiferin Affects Melanin Synthesis by an Influence on Tyrosinase: Inhibition, Mechanism of Action and Molecular Docking Studies
PublikacjaMangiferin is a strong antioxidant that presents a wide range of biological activities. The aim of this study was to evaluate, for the first time, the influence of mangiferin on tyrosinase, an enzyme responsible for melanin synthesis and the unwanted browning process of food. The research included both the kinetics and molecular interactions between tyrosinase and mangiferin. The research proved that mangiferin inhibits tyrosinase...
-
Jan Franz dr hab.
Osoby -
Structure of liquid gold from tight-binding driven molecular-dynamics
PublikacjaPraca przedstawia wyniki symulacji ciekłego złota w nadkomórce periodycznej przy użyciu stworzonego przez autorów programu komputerowego, za pomocą połączonych metod dynamiki molekularnej (MD) i ciasnego wiązania (TB). Omówiono strukturę tak symulowanej cieczy, porównując ją z dostępnymi danymi doświadczalnymi oraz wynikami innych symulacji, pod kątem radialnej i kątowej funkcji rozkładu i elektronowej gęstości stanów.A tight-binding...
-
Review of Shoreline Extraction Methods from Aerial Laser Scanning
PublikacjaAutonomous technologies are increasingly used in various areas of science. The use of unmanned vehicles for hydrographic surveys in shallow coastal areas requires accurate estimation of shoreline position. This is a nontrivial task, which can be performed using a wide range of sensors and methods. The aim of the publication is to review shoreline extraction methods based solely on data from aerial laser scanning (ALS). This narrative...
-
Same but different — Molecular comparison of human KTI12 and PSTK
Publikacja -
Structural and dynamic insights on the EmrE protein with TPP+ and related substrates through molecular dynamics simulations
PublikacjaEmrE is a bacterial transporter protein that forms an anti-parallel homodimer with four transmembrane helices in each monomer. EmrE transports positively charged aromatic compounds, such as TPP+ and its derivatives. We performed molecular dynamics (MD) simulations of EmrE in complex with TPP+, MeTPP+, and MBTPP+ embedded in a membrane. The detailed molecular properties and interactions were analysed for all EmrE-ligand complexes....
-
Molecular dynamics simulations of the growth of poly(chloro-para-xylylene) films
Publikacja -
The molecular mechanism of genistein action in lysosomal storage diseases: A transcriptomic approach
Publikacja -
Advances in Atomic and Molecular Spectroscopy
Publikacja -
Molecular Simulations of Rhodopsin Tetrameter
Publikacja -
Molecular detection of Candida krusei
PublikacjaThe species identification of fungi belonging to genus Candida is an important issue as this genus becomes the emerging problem of nosocomial infections. As Candida krusei presents intrinsicresistance to the fluconazole that is the drug of the first choice in case of invasive candidiasis the PCR identifying the DNA of C. krusei was elaborated. The analytical sensitivity of the assay on spiked blood samples was estimated at 3-5...
-
Analysis of Position Calculating Methods in Indoor Environment
PublikacjaIn the paper a modified gradient method has been proposed for position calculation on basis of distance measurement in indoor environment. It is shown that the well-known Chan method of position calculation is inefficient in indoor circumstances. Author presents Chan and modified gradient methods and achieved results for each one for real measurements.
-
Molecular basis and quantitative assessment of TRF1 and TRF2 protein interactions with TIN2 and Apollo peptides
PublikacjaShelterin is a six-protein complex (TRF1, TRF2, POT1, RAP1, TIN2, and TPP1) that also functions in smaller subsets in regulation and protection of human telomeres. Two closely related proteins, TRF1 and TRF2, make high-affinity contact directly with double-stranded telomeric DNA and serve as a molecular platform. Protein TIN2 binds to TRF1 and TRF2 dimer-forming domains, whereas Apollo makes interaction only with TRF2. To elucidate...
-
Self-Association of Amphotericin B: Spontaneous Formation of Molecular Structures Responsible for the Toxic Side Effects of the Antibiotic
PublikacjaAmphotericin B (AmB) is a lifesaving antibiotic used to treat deep-seated mycotic infections. Both the pharmaceutical activity and highly toxic side effects of the drug rely on its interaction with biomembranes, which is governed by the molecular organization of AmB. In the present work we present detailed analysis of self-assembly of AmB molecules in different environments, interesting from the physiological standpoint, based...
-
The methods of secure data transmission in the KNX system
PublikacjaThe article presents the demands concerning data security in distributed building automation systems and shows the need for providing mechanisms of secure communication in the KNX system. Three different methods developed for KNX data protection are discussed: EIBsec, KNX Data Security and the author's method. Their properties are compared and potential areas of application are presented.
-
Methods of selenium supplementation. Bioavability and determination of selenium compounds
PublikacjaIn This paper the method of supplementation of selenium in the environment and analytical methods of determining selenium were described
-
Free volume in physical absorption of carbon dioxide in ionic liquids: Molecular dynamics supported modeling
PublikacjaUnderstanding the mechanisms underlying the carbon dioxide (CO2) absorption in ionic liquids (ILs) is the key to their efficient utilization in industrial flue gas treatment. One of the parameters considered substantially important in the process is the Free Volume. In this study, the Fractional Free Volume (FFV) of 73 ILs was calculated using Molecular Dynamics (MD). A quantitative Structure-Property Relationship (QSPR) study...
-
Hydration of amino acids: FTIR spectra and molecular dynamics studies
PublikacjaThe hydration of selected amino acids, alanine, glycine, proline, valine, isoleucine and phenylalanine, has been studied in aqueous solutions by means of FTIR spectra of HDO isotopically diluted in H2O. The difference spectra procedure and the chemometric method have been applied to remove the contribution of bulk water and thus to separate the spectra of solute-affected HDO. To support interpretation of obtained spectral results,...
-
OVERALL SET OF BANDSAW TEETH VERSUS METHODS OF MEASUREMENTS
PublikacjaThis article deals with the impact of the manual methods of measurement on the overall set measurement results. It describes the results of the measurement of bandsaw teeth kerf with the use of a micrometer and a digital calliper. It is commonly known that the cutting process causes the wear of cutting tools. The wear of the cutting edge depends on the cutting conditions as well as on the mechanical properties of the processed...
-
Excited-state proton transfer and geminate recombination in the molecular cage of β-cyclodextrin
PublikacjaExcited-state proton transfer and geminate recombination in aqueous heptakis(2,6-di-O-methyl)-β-cyclodextrin have been compared with those in water by monitoring the photoinduced prototropic tautomerization of 6-hydroxyquinoline, which occurs via forming anionic intermediate. Enol deprotonation decelerates by 18 times whereas its reverse process accelerates slightly with encapsulation. The imine protonation of the intermediate...
-
Machine-Learning Methods for Estimating Performance of Structural Concrete Members Reinforced with Fiber-Reinforced Polymers
PublikacjaIn recent years, fiber-reinforced polymers (FRP) in reinforced concrete (RC) members have gained significant attention due to their exceptional properties, including lightweight construction, high specific strength, and stiffness. These attributes have found application in structures, infrastructures, wind power equipment, and various advanced civil products. However, the production process and the extensive testing required for...
-
Structural and dynamic changes adopted by EmrE, multidrug transporter protein—Studies by molecular dynamics simulation
PublikacjaEmrE protein transports positively charged aromatic drugs (xenobiotics) in exchange for two protons and thus provides bacteria resistance to variety of drugs. In order to understand how this protein may recognize ligands, the monomer and asymmetric apo-form of the EmrE dimer embedded in a heterogeneous phospholipid (POPE + POPG) membrane were studied by molecular dynamics simulations. Dimer is regarded as a functional form of the...
-
Identification of ship’s hull mathematical model with numerical methods
PublikacjaThe modern maritime industry is moving toward the development of technology that will allow for full or partial autonomy of ship operation. This innovation places high demands on ship performance prediction techniques at the design stage. The researchwork presented in the article is related to the design stage of the ship and concerns methods for prognosis and evaluation of the specific operational condition of the ship, namely...
-
ANALYSIS OF EFFECTIVENESS AND COMPUTATIONAL COMPLEXITY OF TREND REMOVAL METHODS
PublikacjaThe paper presents a method of processing measurement data due to remove slowly varying component of the trend occurring in the recorded waveforms. Comparison of computational complexity and trend removal efficiency between some commonly used methods is presented. The impact of these procedures on probability distribution and power spectral density is shown. Effectiveness and computational complexity of these methods depend essentially...
-
The Verification of the Usefulness of Electronic Nose Based on Ultra-Fast Gas Chromatography and Four Different Chemometric Methods for Rapid Analysis of Spirit Beverages
PublikacjaSpirit beverages are a diverse group of foodstuffs. They are very often counterfeited which cause the appearance of low quality products or wrongly labelled products on the market. It is important to find a proper quality control and botanical origin method enabling the same time preliminary check of the composition of investigated samples, which was the main goal of this work. For this purpose, the usefulness of electronic nose...
-
Molecular Strategy for Survival at a Critical High Temperature in Eschierichia coli
PublikacjaThe molecular mechanism supporting survival at a critical high temperature (CHT) in Escherichia coli was investigated. Genome-wide screening with a single-gene knockout library provided a list of genes indispensable for growth at 47°C, called thermotolerant genes. Genes for which expression was affected by exposure to CHT were identified by DNA chip analysis. Unexpectedly, the former contents did not overlap with the latter except...
-
Novel analysis methods of dynamic properties for vehicle pantographs
PublikacjaTransmission of electrical energy from a catenary system to traction units must be safe and reliable especially for high speed trains. Modern pantographs have to meet these requirements. Pantographs are subjected to several forces acting on their structural elements. These forces come from pantograph drive, inertia forces, aerodynamic effects, vibration of traction units etc. Modern approach to static and dynamic analysis should...
-
Molecular dynamics simulations of the affinity of chitin and chitosan for collagen: the effect of pH and the presence of sodium and calcium cations
PublikacjaChitosan and chitin are promising biopolymers used in many areas including biomedical applications, such as tissue engineering and viscosupplementation. Chitosan shares similar properties with hyaluronan, a natural component of synovial fluid, making it a good candidate for joint disease treatment. The structural and energetic consequences of intermolecular interactions are crucial for understanding the biolubrication phenomenon...
-
Analytical Methods for Causality Evaluation of Photonic Materials
PublikacjaWe comprehensively review several general methods and analytical tools used for causality evaluation of photonic materials. Our objective is to call to mind and then formulate, on a mathematically rigorous basis, a set of theorems which can answer the question whether a considered material model is causal or not. For this purpose, a set of various distributional theorems presented in literature is collected as the distributional...
-
Computational Study of Molecular Interactions in ZnCl2(urea)2 Crystals as Precursors for Deep Eutectic Solvents
PublikacjaDeep eutectic solvents (DESs) are now enjoying an increased scientific interest due to their interesting properties and growing range of possible applications. Computational methods are at the forefront of deciphering their structure and dynamics. Type IV DESs, composed of metal chloride and a hydrogen bond donor, are among the less studied systems when it comes to their understanding at a molecular level. An important example...
-
Density functional theory-based simulations of sum frequency generation spectra involving methyl stretching vibrations: effect of the molecular model on the deduced molecular orientation and comparison with an analytical approach
PublikacjaThe knowledge of the first hyperpolarizability tensor elements of molecular groups is crucial for a quantitative interpretation of the sum frequency generation (SFG) activity of thin organic films at interfaces. Here, the SFG response of the terminal methyl group of a dodecanethiol (DDT) monolayer has been interpreted on the basis of calculations performed at the density functional theory (DFT) level of approximation. In particular,...
-
Prediction of Weld Deformations by Numerical Methods - Review
PublikacjaThe welding process is the basic technique of joining in the shipbuilding industry. This method generates welding distortions that cause a lot of problems during the manufacturing process due to both the time and cost of straightening as well as their influence on later stages of production. Proper preparation of welding processes plays a growing role in the shipbuilding industry and the development of calculating tools is being...
-
METHODS OF TEACHING NOISE PROTECTION AT ENVIRONMENTAL ENGINEERING
PublikacjaNoise strongly influences both our health and behavior in everyday life and as employees or employers. The lost of hearing and other effects of noise on humans result not only in a significant decrease in the quality of life or work efficiency but have also have economic consequences. As noise can be preventable in part by the Environmental Engineers, but it is necessary to introduce them noise issues during their education process....
-
Hydration of N-Hydroxyurea from Ab Initio Molecular Dynamics Simulations
PublikacjaN-Hydroxyurea (HU) is an important chemotherapeutic agent used as a first-line treatment in conditions such as sickle cell disease and β-thalassemia, among others. To date, its properties as a hydrated molecule in the blood plasma or cytoplasm are dramatically understudied, although they may be crucial to the binding of HU to the radical catalytic site of ribonucleotide reductase, its molecular target. The purpose of this work...
-
Measurement methods for assessing insulation condition of underground pipelines
PublikacjaThe paper discusses the most frequently applied measurement methods for assessing the quality of external insulation along pipelines and detecting defect locations in the protective coating. The quality of coating along a given pipeline section under investigation is assessed by determining unitary resistance of the coating, which is calculated on the basis of measurement results obtained along a pipeline subjected to cathodic...
-
Performance of extended Lagrangian schemes for molecular dynamics simulations with classical polarizable force fields and density functional theory
PublikacjaIterative energy minimization with the aim of achieving self-consistency is a common feature of Born-Oppenheimer molecular dynamics (BOMD) and classical molecular dynamics with polarizable force fields. In the former, the electronic degrees of freedom are optimized, while the latter often involves an iterative determination of induced point dipoles. The computational effort of the self-consistency procedure can be reduced by re-using...
-
Spectroscopic, molecular docking and molecular dynamic simulation studies on the complexes of β-lactoglobulin, safranal and oleuropein
Publikacja -
Review of Selected Methods for Prediction of Added Resistance in Following Waves
PublikacjaThe added resistance in waves is a mean value of non-linear, second order reaction of a ship to incoming waves. In the beginning of the 20th century, the experimental methods for investigation of ship hydrodynamics at model scale were developed. They allowed the evaluation of added resistance by measurements in irregular waves (directly) or by measurements in regular waves (in-direct method). The main goal was to find more precise...
-
Applicability of Emotion Recognition and Induction Methods to Study the Behavior of Programmers
PublikacjaRecent studies in the field of software engineering have shown that positive emotions can increase and negative emotions decrease the productivity of programmers. In the field of affective computing, many methods and tools to recognize the emotions of computer users were proposed. However, it has not been verified yet which of them can be used to monitor the emotional states of software developers. The paper describes a study carried...
-
Employing economical methods for pavement defects estimation
PublikacjaIt is a common practise that measurements of road surface conditions are made using professional and expensive apparatus. Typically a van or a truck equipped with a set of professional sensors i.e. laser scanners of surface is used, therefore the measurement update period is often quite long. Two alternative low-cost methods for estimating road pavement defects and failures were proposed and investigated by the authors. The first...
-
Solvent Exchange around Aqueous Zn(II) from Ab Initio Molecular Dynamics Simulations
PublikacjaHydrated zinc(II) cations, due to their importance in biological systems, are the subject of ongoing research concerning their hydration shell structure and dynamics. Here, ab initio molecular dynamics (AIMD) simulations are used to study solvent exchange events around aqueous Zn2+, for which observation in detail is possible owing to the considerable length of the generated trajectory. While the hexacoordinated Zn(H2O)62+ is the...
-
Convergence of rational multistep methods of of Adams-Padé type
PublikacjaRational generalizations of multistep schemes, where the linear stiff part of a given problem is treated by an A-stable rational approximation, have been proposed by several authors, but a reasonable convergence analysis for stiff problems has not been provided so far. In this paper we directly relate this approach to exponential multistep methods, a subclass of the increasingly popular class of exponential integrators. This natural,...
-
Economical methods for measuring road surface roughness
PublikacjaTwo low-cost methods of estimating the road surface condition are presented in the paper, the first one based on the use of accelerometers and the other on the analysis of images acquired from cameras installed in a vehicle. In the first method, miniature positioning and accelerometer sensors are used for evaluation of the road surface roughness. The device designed for installation in vehicles is composed of a GPS receiver and...
-
Molecular Metabolism
Czasopisma -
Molecular Autism
Czasopisma -
Molecular Cytogenetics
Czasopisma -
Molecular Brain
Czasopisma -
Molecular Astrophysics
Czasopisma -
Molecular Syndromology
Czasopisma