Wyniki wyszukiwania dla: molecular modelling
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Molecular modelling of a psychrophilic β-galactosidase
PublikacjaAntarktyczny 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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Molecular Modelling of the Neurophysin II/Vasopressin Complex
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Comparative molecular modelling of biologically active sterols
PublikacjaMembrane sterols are targets for a clinically important antifungal agent – amphotericin B. The relatively specific antifungal action of the drug is based on a stronger interaction of amphotericin B with fungal ergosterol than with mammalian cholesterol. Conformational space occupied by six sterols has been defined using the molecular dynamics method to establish if the conformational features correspond to the preferential interaction...
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JOURNAL OF MOLECULAR GRAPHICS & MODELLING
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Lipid-protein interactions in membranes: a molecular modelling study
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Molecular modelling of amphotericin B-ergosterol primary complex in water
PublikacjaBadano właściwości pierwotnego kompleksu amfoterycyny B z ergosterolem przy pomocy symulacji dynamiki molekularnej. Otrzymane w wyniku naszych symulacji rezultaty słabo odpowiadają postulowanym przez innych autorów modelom kompleksu antybiotyk-sterol. Z drugiej strony uzyskane geometrie nie są sprzeczne z wynikami eksperymentów biofizycznych dotyczących powstawania kompleksów w wodzie i w środowisku wodno-alkoholowym.
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Molecular modelling of membrane sterols with the use of the GROMOS 96 forcefield
PublikacjaPodstawowym zadaniem tego projektu było udowodnienie zasadności stosowania pola siłowego GROMOS 96 do symulacji steroli błonowych metodą dynamiki molekularnej. Uzyskane wyniki jasno wskazują, że to pole siłowe bardzo dobrze nadaje się do symulacji silnie lipofilowych układów.
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Synthesis, biological activity and molecular modelling studies of tricyclic alkylimidazo-, pyrimido- and diazepinopurinediones
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Molecular modelling of membrane activity of amphotericin B, a polyene macrolide antifungal antibiotic
PublikacjaPraca dotyczy różnego typu modelowań molekularnych cząsteczki przeciwgrzybowego antybiotyku (amfoterycyny B). Praca przeglądowa obejmuje opis badań nad właściwościami molekularnymi samej cząsteczki antybiotyku, jej oddziaływań z powierzchnią błony oraz struktur kanałowych jakie tworzą cząsteczki amfoterycyny wewnątrz błony lipidowej.
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Conformational Preferences of Proline Derivatives Incorporated into Vasopressin Analogues: NMR and Molecular Modelling Studies
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Molecular basis of the low activity of antitumor anthracenediones, mitoxantrone and ametantrone, in oxygen radical generation catalyzed by NADH dehydrogenase. Enzymatic and molecular modelling studies
PublikacjaSyntetyczne antracenodionowe leki przeciwnowotworowe, w przeciwieństwie do antybiotyków antracyklinowych, charakteryzują się słabym wytwarzaniem wolnych rodników w układach z dehydrogenazą NADH. Wyniki prezentowane w artykule wskazują, że ani potencjał redukcyjny, ani konformacja łańcuchów bocznych, ani energie orbitali granicznych (LUMO i HOMO) nie determinują zdolności antracenedionów do stymulacji wytwarzania reaktywnych form...
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Micelle-bound conformations of neurohypophyseal hormone analogues modified with a Cα-disubstituted residue: NMR and molecular modelling studies
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Conformational studies of vasopressin and mesotocin using NMR spectroscopy and molecular modelling methods. Part I: studies in water
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Molecular modelling of transition state analogue inhibitors of glucosamine-6-P synthase and glucose-6-P isomerase.
PublikacjaStruktura kompleksu 2-amino-2-deoksy-D-glucitolo-6-P (ADGP) z centrum aktywnym syntazy GlcN-6-P z E. coli została wykorzystAna jako punkt wyjścia do modelowania molekularnego analogów ADGP. Używając programu GROMOS96 wygenerowano konformacje analogów o najniższych energiach wewnętrznych, które następnie ''dokowano'' w centrum aktywnym enzymu. Dokonano syntezy wybranych związków i określono parametry kinetyczne i termodynamiczne...
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Conformational studies of vasopressin and mesotocin using NMR spectroscopy and molecular modelling methods. Part II: studies in the SDS micelle
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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
PublikacjaThe 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...
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In silico modelling for predicting the cationic hydrophobicity and cytotoxicity of ionic liquids towards the Leukemia rat cell line, Vibrio fischeri and Scenedesmus vacuolatus based on molecular interaction potentials of ions
PublikacjaIn this study we present prediction models for estimating in silico the cationic hydrophobicity and the cytotoxicity (log [1/EC50]) of ionic liquids (ILs) towards the Leukemia rat cell line (IPC-81), the marine bacterium Vibrio fischeri and the limnic green algae Scenedesmus vacuolatus using linear free energy relationship (LFER) descriptors computed by COSMO calculations. The LFER descriptors used for the prediction model (i.e....
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Molecular dynamics-based model of VEGF-A and its heparin interactions
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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
PublikacjaGlucosamine-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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Visualizing spatially decomposed intermolecular correlations in the infrared spectra of aprotic liquids
PublikacjaInfrared (IR) spectroscopy is commonly used to study intermolecular interactions in the liquid phase, including solvation phenomena. On the other hand, ab initio molecular dynamics (AIMD) simulations offer the possibility to obtain IR spectra from first principles. Surpassing the experiment, AIMD simulations can deliver additional information on the spatial intermolecular correlations underlying the IR spectrum of the liquid. Although...
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Modeling protein structures with the coarse-grained UNRES force field in the CASP14 experiment
PublikacjaThe UNited RESidue (UNRES) force field was tested in the 14th Community Wide Experiment on the Critical Assessment of Techniques for Protein Structure Prediction (CASP14), in which larger oligomeric and multimeric targets were present compared to previous editions. Three prediction modes were tested (i) ab initio (the UNRES group), (ii) contact-assisted (the UNRES- contact group), and (iii) template-assisted (the UNRES-template...
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Evaluation of the scale-consistent UNRES force field in template-free prediction of protein structures in the CASP13 experiment
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Use of the UNRES force field in template-assisted prediction of protein structures and the refinement of server models: Test with CASP12 targets
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Ensemble fits of restrained peptides’ conformational equilibria to NMR data. Dependence on force fields: AMBER/8 ff03 versus ECEPP/3
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Simplified AutoDock force field for hydrated binding sites
Publikacjahas been extracted from the Protein Data Bank and used to test and recalibrate AutoDock force field. Since for some binding sites water molecules are crucial for bridging the receptor-ligand interactions, they have to be included in the analysis. To simplify the process of incorporating water molecules into the binding sites and make it less ambiguous, new simple water model was created. After recalibration of the force field on...
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Atmospheric degradation mechanism of anthracene initiated by OH•: A DFT prediction
PublikacjaDensity functional theory (DFT) calculations at the M06-2X/def2-TZVP level have been employed to investigate the atmospheric oxidation mechanism of anthracene (ANT) initiated by HO•. Direct hydrogen atom abstraction from the ANT using HO• takes place hardly at ambient conditions while the addition of HO• to the C1, C2, and C4 sites are thermodynamically and kinetically more advantageous. The addition reactions are controlled by...
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On various modelling approaches to real-time visualisation of blood flow
PublikacjaThis paper reviews various modelling approaches to real-time visualisation of blood flow. These include classic, macroscale approach based on the momentum conservation equation together with a proper constitutive equation. Moreover, modern micro- and mesoscale approaches, such as molecular dynamics and dissipative particle dynamics, are discussed. Advantages and disadvantages of the discussed methods are highlighted with particular...
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Problems with modelling the strength properties of sailing vessels rigging ropes
PublikacjaThis article presents the basic parameters of soft ropes: natural fibre ropes, soft wire ropes and synthetic fibre ropes used for running rigging. There are only several materials still used for the production of natural fibre ropes, including cotton, jute, hemp, sisal and manila hemp. The most commonly used soft wire ropes are twisted pair ropes; for smaller diameters there is a 6x19M - FC rope and for larger diameters – 6x37M...
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Surface diffusion and cluster formation of gold on the silicon (111)
PublikacjaPurpose: Investigation of the gold atoms behaviour on the surface of silicon by molecular dynamics simulation method. The studies were performed for the case of one, two and four atoms, as well as incomplete and complete filling of gold atoms on the silicon surface. Design/methodology/approach: Investigations were performed by the method of molecular dynamics simulation using the Large-scale Atomic/Molecular Massively Parallel...
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Intelligent Systems in Molecular Biology
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Multicomponent ionic liquid CMC prediction
PublikacjaWe created a model to predict CMC of ILs based on 704 experimental values published in 43 publications since 2000. Our model was able to predict CMC of variety of ILs in binary or ternary system in a presence of salt or alcohol. The molecular volume of IL (Vm), solvent-accessible surface (Sˆ), solvation enthalpy (DsolvGN), concentration of salt (Cs) or alcohol (Ca) and their molecular volumes (Vms and Vma, respectively) were chosen...
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DNA Computing and Molecular Programming (International Meeting on DNA Computing and Molecular Programming)
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Non-ergodic fragmentation upon collision-induced activation of cysteine–water cluster cations
PublikacjaCysteine–water cluster cations Cys(H2O)3,6 + and Cys(H2O)3,6H+ are assembled in He droplets and probed by tandem mass spectrometry with collision-induced activation. Benchmark experimental data for this biologically important system are complemented with theory to elucidate the details of the collisioninduced activation process. Experimental energy thresholds for successive release of water are compared to water dissociation energies...
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Nonlocal Models of Plates and Shells with Applications in Micro- and Nanomechanics
PublikacjaNowadays, the use of small-scale structures in micro/nanomachines has become more and more widespread. The most important applications of such small-sized parts are in micro-electro-mechanical systems (MEMS) as well as nano-electro-mechanical systems (NEMS) as actuators, sensors, energy harvesters. For example, nanosensors are nanoscale devices that measure physical quantities and convert these to signals that can be detected and...
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Towards β-selectivity in functional estrogen receptor antagonists
PublikacjaBased on the benzo[b]naphtho[1,2-d]furan and benzo[b]naphtho[1,2-d]thiophene frameworks, a series of ligands with different basic side chains (BSCs) has been synthesized and pharmacologically evaluated. Also, their binding modes have been modelled using docking techniques. It was found that the introduction of a BSC in these systems brings about a decrease of affinity for both estrogen receptors α and β in an in vitro competitive...
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A Highly Selective Biosensor Based on Peptide Directly Derived from the HarmOBP7 Aldehyde Binding Site
PublikacjaThis paper presents the results of research on determining the optimal length of a peptide chain to eectively bind octanal molecules. Peptides that map the aldehyde binding site in HarmOBP7 were immobilized on piezoelectric transducers. Based on computational studies, four Odorant Binding Protein-derived Peptides (OBPPs) with dierent sequences were selected. Molecular modelling results of ligand docking with selected peptides were...
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Elastic scattering of electrons by water: An ab initio study
PublikacjaIn this work we devise a theoretical and computational method to compute the elastic scattering of electrons from a non-spherical potential, such as in the case of molecules and molecular aggregates. Its main feature is represented by the ability of calculating accurate wave functions for continuum states of polycentric systems via the solution of the Lippmann-Schwinger equation, including both the correlation effects and multi-scattering...
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International Conference on Computational Molecular Biology
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In silico assessment and sonochemical synthesis of 2-alkynyl 3-chloropyrazines as prospective ligands for SARS-CoV-2
PublikacjaThe recent global pandemic caused by COVID-19 has triggered an intense effort worldwide towards the development of an effective cure for this disease. In our effort we have explored the 2-alkynyl substituted 3-chloropyrazine framework as a potential template for the design of molecules for this purpose. Our strategy was supported by the in silico studies of representative compounds to assess their binding affinities via docking...
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Thermal self-action effects of acoustic beam in a vibrationally relaxing gas
PublikacjaThermal self-action of acoustic beam in a molecular gas with excited internal degrees of molecules’ freedom, is studied. This kind of thermal self-action differs from that in a Newtonian fluid. Heating or cooling of a medium takes place due to transfer of internal vibrational energy. Equilibrium and non-equilibrium gases, which may be acoustically active, are considered. A beam in an acoustically active gas is self-focusing unlike...
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Towards Rational Biosurfactant Design—Predicting Solubilization in Rhamnolipid Solutions
PublikacjaThe efficiency of micellar solubilization is dictated inter alia by the properties of the solubilizate, the type of surfactant, and environmental conditions of the process. We, therefore, hypothesized that using the descriptors of the aforementioned features we can predict the solubilization efficiency, expressed as molar solubilization ratio (MSR). In other words, we aimed at creating a model to find the optimal surfactant and...
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Novel molecules containing structural features of NSAIDs and 1,2,3-triazole ring: Design, synthesis and evaluation as potential cytotoxic agents
PublikacjaFor the first time the template containing structural features of more than one NSAIDs and the 1,2,3-triazole ring was explored for the identification of potential cytotoxic agents. These new and complex molecules were predicted to be effective inhibitors of PDE4B by molecular modelling studies in silico. The multi-step synthesis of these compounds were carried out starting from the well-known drug nimesulide and involved the use...
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Synthesis, Structure, and Spectroscopic Properties of Calcium Thiophenecarboxylate Polymers. Structural Comparison with Analogous Lead Complexes
PublikacjaThree novel calcium coordination polymers [Ca(2tpCOO)2(2mpa)(H2O)]n (1), [Ca(3tpCOO)2(2mpa)(H2O)]n (2), and {[Ca(3tpacCOO)2(H2O)2]⋅⋅⋅H2O}n (3) (2tpCOO− or 3tpCOO− – thiophene-2- or thiophene-3-carboxylate, 3tpacCOO− – thiophene-3-acetate, 2mpa – 2-methylpropanal), were synthesised using a self-assembly method. The obtained polymers were characterised using SC-XRD, FTIR, UV-Vis DRS, thermogravimetric and luminescence analyses. The...
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The interactions of monomeric acridines and unsymmetrical bisacridines (UAs) with DNA duplexes: an insight provided by NMR and MD studies
PublikacjaMembers of a novel class of anticancer compounds, exhibiting high antitumor activity, i.e. the unsymmetrical bisacridines (UAs), consist of two heteroaromatic ring systems. One of the ring systems is an imidazoacridinone moiety, with the skeleton identical to the structural base of Symadex. The second one is a 1-nitroacridine moiety, hence it may be regarded as Nitracrine’s structural basis. These monoacridine units are connected...
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Modelling charge transfer processes in C2+ -tetrahydrofuran collision for ion-induced radiation damage in DNA building blocks
PublikacjaInvestigations of collision-induced processes involving carbon ions and molecules of biological interest in particular DNA building blocks, are crucial to model the effect of radiation on cells in order to improve medical treatments for cancer therapy. Using carbon ions appears to be one of the most efficient ways to increase biological effectiveness to damage cancerous cells by irradiating deep-seated tumors. Therefore, interest...
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Central-force decomposition of spline-based modified embedded atom method potential
PublikacjaCentral-force decompositions are fundamental to the calculation of stress fields in atomic systems by means of Hardy stress. We derive expressions for a central-force decomposition of the spline-based modified embedded atom method (s-MEAM) potential. The expressions are subsequently simplified to a form that can be readily used in molecular-dynamics simulations, enabling the calculation of the spatial distribution of stress in...
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A new open-source software developed for numerical simulations usingdiscrete modeling methods
PublikacjaThe purpose of this work is to present the development of an open-source software based on a discrete description of matter applied to study the behavior of geomaterials. This software uses Object Oriented Programming techniques, and its methodology design uses three different methods, which are the Discrete Element Method (DEM) [F. Donzé, S.A. Magnier, Formulation of a three-dimensional numerical model of brittle behavior, Geophys....
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H2O˙+ and OH+ reactivity versus furan: experimental low energy absolute cross sections for modeling radiation damage
PublikacjaRadiotherapy is one of the most widespread and efficient strategies to fight malignant tumors. Despite its broad application, the mechanisms of radiation-DNA interaction are still under investigation. Theoretical models to predict the effects of a particular delivered dose are still in their infancy due to the difficulty of simulating a real cell environment, as well as the inclusion of a large variety of secondary processes. This...
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Justyna Szostak dr inż.
OsobyI Gdańsk University of Technology: Chair of the Rector’s Internationalization Committee (October 2020 - Present) Erasmus + Coordinator for students and staff members, Faculty of Applied Physics and Mathematics (Mar 2017 - Present) Dean's Proxy for Internationalization, Faculty of Applied Physics and Mathematics (October 2020 - Present) Coordinator of the International Relations Office of the Faculty of Applied Physics and...
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WHAT DRIVES CROSS-COUNTRY DIFFERENCES IN EXPORT VARIETY? A BILATERAL PANEL APPROACH
PublikacjaA worldwide event like the 2020 Coronavirus outbreak can only reinforce the interest in modelling trade diversification as a key factor in countries’ vulnerability to external shocks. This paper adopts a detailed relative framework to study the determinants of product-level export variety in a large bilateral panel of developing and developed economies (16,770 country pairs in the period 1988–2014). We find that country pairs characterized...
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Simplified Distribution Grid Modelling for Connection Analyses
PublikacjaThis paper considers the modelling of medium and low voltage grids for the purpose of connection studies by distribution grid operators. Possible simplifications in grid modelling are discussed, which are acceptable from the viewpoint of the final result. The main driver of the modelling simplification is the MS Excel environment used as the computation platform, and the limitation of time for grid modelling.
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PHYSICAL MODELLING OF GEOTECHNICAL STRUCTURES IN PORTS AND OFFSHORE
PublikacjaThe physical modelling of subsoil behaviour and soil-structure interaction is essential for the proper design of offshore structures and port infrastructure. A brief introduction to such modelling of geoengineering problems is presented and some methods and experimental devices are described. The relationships between modelling scales are given. Some examples of penetration testing results in centrifuge and calibration chamber...
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Kavita Joshi
OsobyPursuing Doctoral of Philosophy at Gdansk University of Technology. My research interests are 3D-QSAR,Homology Modelling,Molecular docking,Molecular dynamic simulation,Antifungal and anticancer agent.
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Solvent Screening for Solubility Enhancement of Theophylline in Neat, Binary and Ternary NADES Solvents: New Measurements and Ensemble Machine Learning
PublikacjaTheophylline, a typical representative of active pharmaceutical ingredients, was selected to study the characteristics of experimental and theoretical solubility measured at 25 °C in a broad range of solvents, including neat, binary mixtures and ternary natural deep eutectics (NADES) prepared with choline chloride, polyols and water. There was a strong synergistic effect of organic solvents mixed with water, and among the experimentally...
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Modeling of the internal combustion engine cooling system
PublikacjaThe article concerns computer modelling of processes in cooling systems of internal combustion engines. Modelling objectives and existing commercial programs are presented. It also describes Author’s own method of binding graphs used to describe phenomena in the cooling system of a spark ignition engine. The own model has been verified by tests on the engine dynamometer. An example of using a commercial program for experimental...
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Modelling of power electronic compensators for the analysis of power system operation
PublikacjaThe article presents selected methods of modelling power electronic compensators in order to analyze their operation in the power systems. Advantages and disadvantages of models have been shown with an indication of their usefulness for modelling specific phenomena.
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Derivation of the scaling laws used in geotechnical centrifuge modelling-application of dimensional analysis and Buckingham Π theorem
PublikacjaGeotechnical centrifuge modelling has been a world-wide used technology in physical tests. In this paper a derivation of scaling laws by dimensional analysis for the centrifugal modelling is presented. Basic principles of centrifuge modelling are described. Scaling laws for slow events like consolidation and fast events like dynamic loads are shown. The differences in scale factors for both processes are noticed. The aim of this...
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Mode choice modelling for urban areas
PublikacjaThe article presents the question of mode choice modelling in a four-stage travel modelling process. The article indicates limitations of currently used simplified methods of mode choice modelling and presents the possibility of using a more detailed approach that accounts for additional, statistically significant factors with the use of advanced mathematical tools, discrete choice models. A need has also been identified to include...
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Modelling of a medium-term dynamics in a shallow tidal sea, based on combined physical and neural network methods
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Systems, environments, and soliton rate equations: A non-Kolmogorovian framework for population dynamics
PublikacjaSoliton rate equations are based on non-Kolmogorovian models of probability and naturally include autocatalytic processes. The formalism is not widely known but has great unexplored potential for applications to systems interacting with environments. Beginning with links of contextuality to non- Kolmogorovity we introduce the general formalism of soliton rate equations and work out explicit examples of subsystems interacting with...
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Quantum structure in competing lizard communities
PublikacjaAlmost two decades of research on applications of the mathematical formalism of quantum theory as a modeling tool in domains different from the micro-world has given rise to many successful applications in situations related to human behavior and thought, more specifically in cognitive processes of decision-making and the ways concepts are combined into sentences. In this article, we extend this approach to animal behavior, showing...
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Investor confidence and high financial literacy jointly shape investments in risky assets
PublikacjaHouseholds consistently invest less in equities and bonds than predicted by economic theory. We explain this from a behavioral economics perspective and distributional analysis using rich US survey microdata. We find that higher investor self-confidence in her financial abilities and financial literacy jointly increase the probability of investing in equities. Conditional on participation, confidence in the macroeconomy additionally...
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Early warning models against bankruptcy risk for Central European and Latin American enterprises
PublikacjaThis article is devoted to the issue of forecasting the bankruptcy risk of enterprises in Latin America and Central Europe. The author has used statistical and soft computing methods to program the prediction models. It compares the effectiveness of twelve different early warningmodels for forecasting the bankruptcy risk of companies. In the research conducted, the author used data on 185 companies listed on the Warsaw Stock Exchange...
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Export diversification and dependence on natural resources
PublikacjaLow export diversification is a risk-augmenting factor for many countries dependent on natural resources. The literature tends to focus on the growth effects of resource dependence (‘resource curse’ debate) while not much is known on how it affects the variety of non-resource exports. To quantify this effect we decompose the relative Theil index using product-level export data from 160 countries over the time period 1996–2018....
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Biological processes modelling for MBR systems: A review of the state-of-the-art focusing on SMP and EPS
PublikacjaA mathematical correlation between biomass kinetic and membrane fouling can improve the understanding and spread of Membrane Bioreactor (MBR) technology, especially in solving the membrane fouling issues. On this behalf, this paper, produced by the International Water Association (IWA) Task Group on Membrane modelling and control, reviews the current state-of-the-art regarding the modelling of kinetic processes of biomass, focusing on...
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Mechanics of Micro- and Nano-Size Materials and Structures
PublikacjaNanotechnology knowledge is always looking to expand its boundaries to achieve the mostsignificant benefit to human life and meet the growing needs of today. In this case, we can refer tomicro- and nanosensors in micro/nano-electromechanical systems (MEMS/NEMS). These electricaldevices can detect minimal physical stimuli up to one nanometer in size. Today, micro/nano-sensordevices are widely used in the...
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Mathematical modelling and computer simulation of activated sludge systems.Second edition
PublikacjaMathematical Modelling and Computer Simulation of Activated Sludge Systems – Second Edition, provides, from the process engineering perspective, a comprehensive and up-to-date overview regarding various aspects of the mechanistic (“white box”) modelling and simulation of advanced activated sludge systems performing biological nutrient removal. In the new edition of the book, a special focus is given to nitrogen removal and an overview...
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Effect of temperature and composition on physical properties of deep eutectic solvents based on 2-(methylamino)ethanol – measurement and prediction
PublikacjaNovel deep eutectic solvents were synthesized using 2-(methylamino)ethanol as hydrogen bond donor with tetrabutylammonium bromide or tetrabutylammonium chloride or tetraethylammonium chloride as hydrogen bond acceptors. Mixtures were prepared at different molar ratios of 1:6, 1:8 and 1:10 salt to alkanolamine and then Fourier Transform Infrared Spectroscopy measurements were performed to confirm hydrogen bonds interactions between...
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An annotated timeline of sensitivity analysis
PublikacjaThe last half a century has seen spectacular progresses in computing and modelling in a variety of fields, applications, and methodologies. Over the same period, a cross-disciplinary field known as sensitivity analysis has been making its first steps, evolving from the design of experiments for laboratory or field studies, also called ‘in-vivo’, to the so-called experiments ‘in-silico’. Some disciplines were quick to realize the...
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Port-Based Modelling of Distributed-Lumped Parameter Systems
PublikacjaThere in the paper is presented an uniform, port-based approach to modelling of both lumped and distributed parameter systems. Port-based model of the distributed system has been defined by application of bond graph methodology and distributed transfer function method (DTFM). The approach proposed combines versatility of port-based modelling and accuracy of distributed transfer function method. The concise representation of lumped-distributed...
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Modeling of Combined Phenomena Affecting an AUV Stealth Vehicle
PublikacjaIn the paper some results of research connected with modelling the basic stealth characteristics of an AUV vehicle are presented. First of all a general approach to design of the stealth AUV autonomous underwater vehicle under consideration is introduced. Then, the AUV stealth vehicle concept is briefly described. Next a method of modelling of the stealth characteristics is briefly described as well. As an example of the stealth...
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Application of spatial neural simulators of turbine blade rows to fluid flow diagnostics
PublikacjaThis chapter presents the results of neural modelling of fluid flow in steam turbine row. In modelling working conditions of the flow channel varied, thus the aim of the work was to reconstruct the reference state - distributions of velocity, pressure, and losses in flow channel - with high accuracy for fluid flow diagnostics.
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The Influence of Selected Parameters of Numerical Modelling on Strains and Stresses at Weld Toe Notch
PublikacjaLatest development in the field of welding technology and prefabrication enabled massive production of thin-walled sandwich structures. Multi-layered sandwich structures are fabricated with the use of high-power CO2 lasers, friction welding, arc welding, hybrid welding, or other technique designed for the special purpose. Steel or aluminium alloy plates with thickness between 1 and 5 mm are connected by internal stiffeners. Strength...
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A comprehensive approach to SBR modelling for monitoring and control system design
PublikacjaThe aim of this research is to provide a comprehensive description of the Sequencing Batch Reactor (SBR) modelling for monitoring, control, and plant operational optimisation validation. The paper provides a detailed modelling of the SBR, its components and constituent processes. For this purpose, the mass balance principle and continuity equations were provided with a reactive term implemented using Activated Sludge Model (ASM)....
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Thermal-FSI modeling of flow and heat transfer in a heat exchangerbased on minichanels
PublikacjaIn this paper selected numerical modelling problems for an advanced thermal-FSI ("Fluid Solid Interaction") mini-channel heat exchanger model are presented. Special attention is given to the heat transfer between the separated mediums for different mass flows. Similar modelling problems have also been discussed in the literature dedicated to numerical and theoretical modelling problems for typical heat exchangers [1, 2, 3]. Basic...
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Modelling a 6-dof manipulator using Matlab software
PublikacjaThis paper presents an alternative approach to modelling a revolute robot. The manipulator in question is Kuka KR 16-2. The main problem in robot modelling is a kinematic analysis. The revolute robot consist of six rotary joints (6-DOF) with base, shoulder, elbow and wirst. The kinematics problem is defined as a transformation from the cartesian space to the joint space. The Denavit- Hartenberg (D-H) model of representation was...
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Designing Control and Protection Systems with Regard to Integrated Functional Safety and Cybersecurity Aspects
PublikacjaThis article addresses current problems of risk analysis and probabilistic modelling for functional safety management in the life cycle of safety-related systems. Two main stages in the lifecycle of these systems are distinguished, namely the design and operation. The risk analysis and probabilistic modelling differ in these stages in view of available knowledge and data. Due to the complexity and uncertainty involved, both qualitative...
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Between Descriptive Geometry and CAD 3D
PublikacjaDescriptive geometry provides methods to analyse three-dimensional space through two-dimensional drawings and prepares to create technical documentation. Geometric form of an engineering project is presented by the means of projection methods based on a 3D model, which is present in designer’s imagination. The forthcoming era of Building Information Modelling (BIM) brings changes in the way the engineer works, as the vision is...
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Quasi-discrete modelling of PMSM phase currents in drives with low switching-to-fundamental frequency ratio
PublikacjaThis study proposes a new quasi-discrete approach to modelling the permanent magnet synchronous motor (PMSM). The quasi-discrete modelling reflects the impact of continuous rotor movement, which takes place during a control cycle, on the shape of motor current waveforms. This provides much improvement in current modelling accuracy under inverter low switching-to-fundamental frequency operation. The proposed approach may be used...
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Mainstream shortcut N removal modeling current status and perspectives
PublikacjaThis work gives an overview of the state-of-the-art in modelling of short-cut processes for nitrogen removal in mainstream wastewater treatment and presents future perspectives for directing research efforts in line with the needs of practice. The modelling status for deammonification (i.e., anammox-based) and nitrite-shunt processes is presented with its challenges and limitations. The importance of mathematical models for considering...
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Low cost real time UAV stereo photogrammetry modelling technique – accuracy considerations
PublikacjaThe paper presents accuracy considerations regarding three 3D modelling techniques. The tested new consumer type stereo camera (ZED 3D Stereolabs) has been implemented info an aerial mapping system, on board micro air vehicle MAV) and tested object has been mapped using a real-time photogrammetry with original real-time software application. The evaluated results has been compared with model gained with a state of art unmanned...
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A Review of Hyperelastic Constitutive Models for Dielectric Elastomers
PublikacjaDielectric elastomers are smart materials that are essential components in soft systems and structures. The core element of a dielectric elastomer is soft matter, which is mainly rubber-like and elastomeric. These soft materials show a nonlinear behaviour and have a nonlinear strain-stress curve. The best candidates for modelling the nonlinear behaviour of such materials are hyperelastic strain energy functions. Hyperelastic functions...
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Selected problems of decision making modelling in power engineering
PublikacjaThe paper presents the selected problems of decision making modelling in power engineering specially investment risk evaluation methods. The proposed model can be used in the range programming the development and investing process in power engineering. Decision making problems in power engineering and the evaluation of investment effectiveness in particular are closely related to modelling which relatively accurately reflects...
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FEM-based wave propagation modelling for SHM: Certain numerical issues in 1D structures
PublikacjaThe numerical modelling of structural elements is an important aspect of modern diagnostic systems. However, the process of numerical implementation requires advanced levels of consideration of multiple aspects. Important issues of that process are the positive and negative aspects of solution applied methods. Therefore the aim of this article is to familiarise the reader with the most important aspects related to the process of...
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Reduced order model of 2d system
PublikacjaA new method of modelling is developed for static and dynamic analysis of two-dimensional elastic bodies. In the analysis, an elastic body is divided into strips. For each one-dimensional strip the reduced modal model is build up. The modal model contains appropriate number of inputs and outputs to connect lumped interaction that occur between strips. Proposed method of modelling enables to obtain more accurate and more simple...
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The impact of the shape of deep drilled well screen openings on the filtration process in full saturation conditions
PublikacjaThe authors propose a supplementary method of modelling seepage flow around the deep drilled well screen. The study applies 3D numerical modelling (FEM) in order to provide an in-depth analysis of the seepage process. The analysis of filtration parameters (flow distribution q(x,t) and pressure distribution p) was conducted using the ZSoil.PC software system. The analysis indicates that the shape of perforation is of secondary importance...
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Voiceless Stop Consonant Modelling and Synthesis Framework Based on MISO Dynamic System
PublikacjaA voiceless stop consonant phoneme modelling and synthesis framework based on a phoneme modelling in low-frequency range and high-frequency range separately is proposed. The phoneme signal is decomposed into the sums of simpler basic components and described as the output of a linear multiple-input and single-output (MISO) system. The impulse response of each channel is a third order quasi-polynomial. Using this framework, the...
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Simulation of the switched reluctance drive system
PublikacjaSwitched reluctance motors (SRM), unlike other types of motors, for their application require a control system and the supply from a power electronic converter. A method of modelling and mathematical model of an SRM in a switched reluctance drive (SRD) system is presented in the paper. Modelling is based on Lagrange's energy method. Coefficients of the Lagrange's equation have been calculated using the finite element method (FEM)....
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An enhanced method in predicting tensile behaviour of corroded thick steel plate specimens by using random field approach
PublikacjaThe present work investigates the possibility of using random field techniques in modelling the mechanical behaviour of corroded thick steel plate specimens. The nonlinear Finite Element method, employing the explicit dynamic solver, is used to analyse the mechanical properties of typical specimens. A material model considering full nonlinearity is used to evaluate the stress-strain response. The influence of major governing parameters...
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Research into the Movements of Surface Water Masses in the Basins Adjacent to the Port
PublikacjaThis paper presents the results of the practical and simulation research into determining the routes of movement of small objects moving together with surface water masses in basins adjacent to the port. The results of this research were referenced against the modelling of routes of small objects in port channel basins. The results of practical research concerning the movement of small objects in basins adjacent to the port were...
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Numerical modelling of 3D printout using line (1D) elements
PublikacjaA proposition of some numerical modelling of the 3D printout is presented in the paper. The proposed model is composed of some 1D elements. The resulting numerical model of the infill consist of beam, spring and rigid elements. Obtained results confirm correctness of the proposed modelling method. Two methods of estimation of the spring parameters are proposed in the paper. In the first method, mechanical properties of the connecting...
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Polynomial Chaos Expansion in Bio-and Structural Mechanics
PublikacjaThis monograph presents a probabilistic approach to modelling the mechanics of materials and structures where the modelled performance is influenced by uncertainty in the input parameters. The work is interdisciplinary and the methods described are applied to medical and civil engineering problems. The motivation for this work was the necessity of mechanics-based approaches in the modelling and simulation of implants used in the...
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Polynomial Chaos Expansion in Bio- and Structural Mechanics
PublikacjaThis thesis presents a probabilistic approach to modelling the mechanics of materials and structures where the modelled performance is influenced by uncertainty in the input parameters. The work is interdisciplinary and the methods described are applied to medical and civil engineering problems. The motivation for this work was the necessity of mechanics-based approaches in the modelling and simulation of implants used in the repair...
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Interaction Between Storm Water Conduit And Surface Flow For Urban Flood Inundation Modelling
PublikacjaRapid development of urban areas always comes with great side effects. One of them is the occurrence of urban floods. Growth of impervious surfaces in cities leads to increasing run-off values. This together with difficulties connected with sewage modernization in cities marks urban inundations as being one of the most important issues concerning urban water. Accurate prediction of a phenomenon is difficult as it is highly dependent...
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Novel Fault Identification for Electromechanical Systems via Spectral Technique and Electrical Data Processing
PublikacjaIt is proposed, developed, investigated, and validated by experiments and modelling for the first time in worldwide terms new data processing technologies, higher order spectral multiple correlation technologies for fault identification for electromechanical systems via electrical data processing. Investigation of the higher order spectral triple correlation technology via modelling has shown that the proposed data processing technology...
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Advances in Modelling and Analysis of Strength of Corroded Ship Structures
PublikacjaThe present study reviews the recent advances in modelling and analyses the strength of corroded ship structures. Firstly, the time-variant methodologies that consider only the mean structural element thickness loss due to corrosion degradation are identified. Corrosion degradation is regarded as the phenomenon that causes uneven thinning of specimens. This has been captured by various researchers as the loss of mechanical properties...
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On Applications of Fractional Derivatives in Circuit Theory
PublikacjaIn this paper, concepts of fractional-order (FO) derivatives are discussed from the point of view of applications in the circuit theory. The properties of FO derivatives required for the circuit-level modelling are formulated. Potential problems related to the generalization of transmission line equations with the use of FO derivatives are presented. It is demonstrated that some of formulations of the FO derivatives have limited...
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On the influence of the acceleration recording time on the calculation of impact severity indexes
PublikacjaThe paper concerns with the analysis of normative requirements pertaining to experimental setup of a crash test and its numerical modelling. An overview of parameters describing the collision of a vehicle with a road restraining system is presented. A short description of a concrete road safety barrier is presented. A brief description of numerical modelling procedures for crash tests is given as well. The parametric influence...
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Development of models for nitrogen-removal processes in subsurface flow constructed wetlands
PublikacjaThis paper summarizes recent progress in modelling approach of subsurface flow constructed wetlands (SSF CWs), focusing on nitrogen removal processes.
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Problem of proper decomposition and initialization of acoustic and entropy modes in a gas affected by the mass force
PublikacjaThe relations connecting perturbations specific for acoustic and entropy modes in an accelerated fluid or in a fluid affected by constant mass force, are derived. They allow to decompose the total vector of perturbations and the overall energy into acoustic and non-acoustic parts uniquely at any instant. In order to do this, three quantities are required, for example total perturbations in entropy, pressure and velocity. The evaluations...