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Wyniki wyszukiwania dla: AMBIGUOUS RESTRAINTS, COARSE-GRAINED MODELS, NMR-ASSISTED PROTEIN-STRUCTURE MODELING, UNRES
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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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Sophistication assessment of existing FEM models of orbital blowout trauma: Is models valuation justified?
PublikacjaAfter a thorough study of the work entitled “Development and validation of an optimized finite element model of the human orbit”, some doubts aroused concerning the sophistication assessment of the existing finite element method (FEM) models of orbital blow-out. Although the work was unquestionably innovative, and the results were not only fascinating but also invaluable, the authors stated that their model was the most sophisticated...
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Numerical mesoscopic analysis of fracture in fine-grained concrete
PublikacjaArtykuł omawia wyniki analizy mezoskopowej procesu pękania w betonie podczas zginania. Obliczenia wykonano na poziomie mezo wykorzystując model degradacji sztywności z nielokalnym osłabieniem. Zbadano wpływ właściwości kruszywa, stref przejściowych, nacięcia oraz długości charakterystycznej mikrostruktury na zachowanie sie betonu.
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Biodegradation and sorption of nodularin (NOD) in fine-grained sediments
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Performance-Driven Surrogate Modeling of High-Frequency Structures
PublikacjaThe development of modern high-frequency structures, including microwave and antenna components, heavily relies on full-wave electromagnetic (EM) simulation models. Notwithstanding, EM-driven design entails considerable computational expenses. This is especially troublesome when solving tasks that require massive EM analyzes, parametric optimization and uncertainty quantification be-ing representative examples. The employment of...
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Online brand communities’ contribution to digital business models
PublikacjaAbstract Purpose – There is limited research examining social drivers and mediators of online brand community identification in the context of business models development. This study aims to identify them behind the social mechanisms and present essential factors which should be applied in business models to foster value co-creation. Design/methodology/approach – Data were collected from a convenience sample of 712 cases gathered among...
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Mathematical analysis of a generalised p53-Mdm2 protein gene expression model
PublikacjaWe propose the generalisation of the p53-Mdm2 protein gene expression model introduced by Monk (2003). We investigate the stability of a unique positive steady state and formulate conditions which guarantee the occurrence of the Hopf bifurcation. We show that oscillatory behaviour can be caused not only by time lag in protein transcription process, but also can be present in the model without time delay. Moreover, we investigate...
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Computational modeling of molecularly imprinted polymers as a green approach to the development of novel analytical sorbents
PublikacjaThe development of novel molecularly imprinted polymers (MIP) sorbents for specific chemical compounds require a lot of tedious and time-consuming laboratory work. Significant quantities of solvents and reagents are consumed in the course of the verification of appropriate configurations of polymerization reagents. Implementation of molecular modeling in the MIP sorbent development process appears to provide a solution to this...
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Hydrogen assisted cracking of 2205 duplex stainless steel in synthetic sea water
PublikacjaThe cracking behavior of 2205 duplex stainless steels (DSSs) in synthetic sea water under cathodic polarization condition was investigated. (SSRT) method was employed in aim to evaluate the susceptibility to hydrogen assisted cracking. The results showed that the reduction in the uniform elongation (UEL) and the reduction of area (RA) varied with the applied cathodic current density. Significant reductions in ductility were found,...
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The Boltzmann sequence-structure channel
PublikacjaWe rigorously study a channel that maps binary sequences to self-avoiding walks in the two-dimensional grid, inspired by a model of protein statistics. This channel, which we also call the Boltzmann sequence-structure channel, is characterized by a Boltzmann/Gibbs distribution with a free parameter corresponding to temperature. In our previous work, we verified experimentally that the channel capacity has a phase transition for...
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Surrogate-Assisted Design of Checkerboard Metasurface for Broadband Radar Cross-Section Reduction
PublikacjaMetasurfaces have been extensively exploited in stealth applications to reduce radar cross section (RCS). They rely on the manipulation of backward scattering of electromagnetic (EM) waves into various oblique angles. However, arbitrary control of the scattering properties poses a significant challenge as a design task. Yet it is a principal requirement for making RCS reduction possible. This article introduces a surrogate-based...
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FTIR and NMR studies of bis(oxaalkyl) sulphates(IV) and their complexes with proton and some metal cations
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Spectroscopic studies on physicochemical properties of selected unsymmetrical bisacridine derivatives and NMR analysis of their interactions with the model sequence Pu22 aided by molecular dynamics
PublikacjaIn recent years, new promising acridine derivatives have appeared, belonging to the unsymmetrical bisacridines (UAs) family with high anticancer activity. Both their physicochemical properties and their mechanism of action at the molecular level have not been thoroughly analyzed so far. Four derivatives were selected for the study, termed as: C-2028, C-2041, C-2045 and C-2053. The first aim of this work was to determine the protonation...
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Special Issue "Applications of Finite Element Modeling for Mechanical and Mechatronic Systems"
PublikacjaNumerical modeling is very important in today's engineering because, among other things, it reduces the costs associated with prototyping or predicting the occurrence of potentially dangerous situations during operation in certain defined conditions. Different methods have so far been used to implement the real structure into the numerical version. The most popular have been variations of the finite element method (FEM). The aim...
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Modeling of entrained flow steam gasification of sewage sludge
PublikacjaProper management of sewage sludge becomes increasingly problematic due to legal requirements aiming at diminishing environmental impact, as well as rationalizing the utilization from the point of view of logistics. Steam gasification of sewage sludge can result in very good quality of the producer gas. So far, the works have been focused on the gasification in fixed bed gasifiers. However, this does not allow to take full advantage...
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Expression of goose parvovirus whole VP3 protein and its epitopes in Escherichia coli cells
PublikacjaThe aim of this study was the expression of goose parvovirus capsid protein (VP3) and its epitopes in Escherichia coli cells. Expression of the whole VP3 protein provided an insufficient amount of protein. In contrast, the expression of two VP3 epitopes (VP3ep4, VP3ep6) in E. coli, resulted in very high expression levels. This may suggest that smaller parts of the GPV antigenic determinants are more efficiently expressed than the...
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Molecular Modeling of the Neurohypophyseal Receptor/Atosiban Complexes
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Modeling lubricant flow between thrust-bearing pads
PublikacjaInlet temperature is one of the main inputs in all models for the analysis of fluid film bearing performance. At the same time, inlettemperature distribution and also oil velocity distribution at the inlet are the result of flow phenomena in the gap between the bearingpads. These phenomena are complex and in many cases further affected by any special arrangements of forced oil supply to the gapbetween pads. The reason for such...
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Novel DNA-binding protein from Nanoarchaeum equitans Kin4-M binds all kinds of nucleic acids
PublikacjaNanoarchaeum equitans is the only known representative of Archaea phylum Nanoarchaeota and stands out as one of the tiniest known living organism. What is more it has smallest genome, which is only 490.885 base pairs long. It is also one of the most compact genomes. According to predictions about 95% of the DNA encodes proteins or stable RNA. Nanoarchaeum equitans lacks genes for most vital metabolic pathways including lipid, cofactor,...
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Computer-assisted pronunciation training—Speech synthesis is almost all you need
PublikacjaThe research community has long studied computer-assisted pronunciation training (CAPT) methods in non-native speech. Researchers focused on studying various model architectures, such as Bayesian networks and deep learning methods, as well as on the analysis of different representations of the speech signal. Despite significant progress in recent years, existing CAPT methods are not able to detect pronunciation errors with high...
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Prediction of protein structure using a knowledge-based off-lattice united-residue force field and global optimization methods
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Retention modeling of some saccharides separated on an amino column.
PublikacjaUsing an amino column (Supelcosil LC-NH2) and different mixtures of acetonitrile-water, quantitative structure-retention relationship models are discussed. These models are based on computed molecular descriptors representing numerically structured features of some saccharides. The obtained results are underlining the lipophilicity/hydrophilicity balance, and how this is controlling the separation of the saccharides. The resulting...
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P.0253 Two-week lithium treatment modulates translocator protein expression in brain regions in the animal models of acute bipolar episodes
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Molecular basis of the osmolyte effect on protein stability: a lesson from the mechanical unfolding of lysozyme
PublikacjaOsmolytes are a class of small organic molecules that shift the protein folding equilibrium. For this reason, they are accumulated by organisms under environmental stress, and find applications in biotechnology where proteins need to be stabilized or dissolved. However, despite years of research, debate continues over the exact mechanisms underpinning the stabilizing and denaturing effect of osmolytes. Here, we simulated the mechanical...
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Application of mesh deformation for modeling of conformal RF components with 3D FEM
PublikacjaIn this paper, a method of analysis of conformal RF components has been proposed. In this approach, modeling of a curved structure is based on mesh deformation of planar objects rather than the construction of conformal geometry at CSG level. Since the model is represented as a 3D mesh, the deformation only requires the calculation of nodes position in the bent structure. The results of the proposed algorithm have been validated...
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A Triplet-learnt Coarse-to-Fine Reranking for Vehicle Re-identification
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Bibliometric analysis and literature review of ultrasound-assisted degradation of organic pollutants
PublikacjaUltrasound as a clean, efficient, and cheap technique gains special attention in wastewater treatment. Ultrasound alone or coupled with hybrid processes have been widely studied for the treatment of pollutants in wastewater. Thus, it is essential to conduct a review about the research development and trends on this emerging technique. This work presents a bibliometric analysis of the topic associated with multiple tools such as...
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Synthesis, structure, DNA binding and anticancer activity of mixed ligand ruthenium(II) complex
PublikacjaIn order to obtain a potential chemotherapeutic which is not affected on the normal BALB/3T3 cell line, a new arene ruthenium(II) complex {[RuCl(L1)(η6-p-cymene)]PF6}2 · H2O has been synthesized by a direct reaction of precursor, [{(η6-p-cymene)Ru(μ-Cl)}2Cl2], with N,N-chelating ligand (L1 - 2,2′-bis(4,5-dimethylimidazole). The compound has been fully characterized by elemental analysis, X-ray diffraction, IR, UV–Vis and 1H, 13C...
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Proteolysis of whey protein isolates in nanoemulsion systems: impact of nanoemulsification and additional synthetic emulsifiers
PublikacjaNanoemulsions are currently of interest in the functional food sector because their small droplet size (100–500 nm) provides a number of potential advantages over conventional emulsions. This study concerned the behavior of nanoemulsions stabilized with whey proteins and two synthetic emulsifiers (Tween 80 and Croduret), and exposed to conditions simulating the human upper gastrointestinal tract. In particular, the effect of synthetic...
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An interactive system for remote modeling and design validation of hybrid photovoltaic systems
PublikacjaIn the paper a multi-functional demonstrator of the interactive system designed to modeling, monitoring and validation of hybrid photovoltaic systems assisted by fuel cells and thermoelectric generators is presented. The purpose of this paper is to report the system solution expressed in the form of a block diagram. Technical parameters of demonstrator components such as: silicon photovoltaic modules, fuel cells, thermoelectric...
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Performance‐driven modeling of compact couplers in restricted domains
PublikacjaFast surrogate models can play an important role in reducing the cost of EM-driven design closure of miniaturized microwave components. Unfortunately, construction of such models is challenging due to curse of dimensionality and wide range of geometry parameters that need to be included in order to make it practically useful. In this letter, a novel approach to design-oriented modeling of compact couplers is presented. Our method...
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COMPARISON OF INFINITE ELEMENT MODELS
PublikacjaThe main objective of this paper is to show the comparison of two models of infinite ab- sorbing layer with increasing damping in numerical investigations of elastic wave prop- agation in unbounded structures. This has been achieved by the Authors by a careful in- vestigation of two different engineering structures characterised by gradually increasing geometrical and mathematical description complexities. The analysis included...
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Sparse autoregressive modeling
PublikacjaIn the paper the comparison of the popular pitch determination (PD) algorithms for thepurpose of elimination of clicks from archive audio signals using sparse autoregressive (SAR)modeling is presented. The SAR signal representation has been widely used in code-excitedlinear prediction (CELP) systems. The appropriate construction of the SAR model is requiredto guarantee model stability. For this reason the signal representation...
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Modeling lignin extraction with ionic liquids using machine learning approach
PublikacjaLignin, next to cellulose, is the second most common natural biopolymer on Earth, containing a third of the organic carbon in the biosphere. For many years, lignin was perceived as waste when obtaining cellulose and hemicellulose and used as a biofuel for the production of bioenergy. However, recently, lignin has been considered a renewable raw material for the production of chemicals and materials to replace petrochemical resources....
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How the “Liquid Drop” Approach Could Be Efficiently Applied for Quantitative Structure–Property Relationship Modeling of Nanofluids
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Structure–activity relationships study on biological activity of peptides as dipeptidyl peptidase IV inhibitors by chemometric modeling
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Reliability Modeling for SPMD and DAC Applications in MERPSYS
PublikacjaIn this chapter we shall see a method for modeling of reliability of application execution in the MERPSYS system, and the results of reliability simulation of the same SPMD and DAC application which we have previously presented in this book. Unlike energy usage modeling and modeling of execution efficiency we could not compare the reliability model and simulation results to real experiment just because the experiment would last too...
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Semantic modeling of contextual augmented reality environments
PublikacjaDespite significant progress in the field of augmented reality (AR), regarding both hardware and software, there is still a lack of universal models and methods that would enable building ubiquitous AR systems that could be used anywhere and anytime, covering different application areas. This dissertation describes a new approach to building AR systems, called the Contextual Augmented Reality Environment (CARE). The CARE approach...
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Generation and Characterization of a DNA-GCN4 Oligonucleotide-Peptide Conjugate: The Impact DNA/Protein Interactions on the Sensitization of DNA
PublikacjaRadiotherapy, the most common therapy for the treatment of solid tumors, exerts its effects by inducing DNA damage. To fully understand the extent and nature of this damage, DNA models that mimic the in vivo situation should be utilized. In a cellular context, genomic DNA constantly interacts with proteins and these interactions could influence both the primary radical processes (triggered by ionizing radiation) and secondary reactions,...
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TIME- AND FREQUENCY-DOMAIN QUASI-2D SMALL-SIGNAL MOSFET MODELS
PublikacjaA novel approach to small-signal MOSFET modeling is presented in this book. As a result, time- and frequency-domain physics-based quasi-2D NQS four-terminal small-signal MOSFET models are proposed. The time-domain model provides the background to a novel DIBL-included quasi‑2D NQS four-terminal frequency-domain small-signal MOSFET model. Parameters and electrical quantities of the frequency-domain model are described by explicit...
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Badanie NMR oligo(alkileno-estro-etero)dioli - monomerów do syntezy elastomerów uretanowych
PublikacjaCelem pracy było ustalenie rozkładu merów w zsyntezowanych oligo(alkileno-estro-etero)diolach. Ich budowę scharakteryzowano na podstawie danych z analizy widm ^1H NMR, których interpretacji dokonano wykorzystując widma COSY. Z wartości integracji odpowiednich sygnałów ustalono średnią długość cząsteczki polimeru i stopień przereagowania substratów reakcji. Bardziej szczegółowe informacje o strukturze, w tym o rozkładzie różnych...
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Understanding the interactions between protein stabilizers and the peptide bond through the analysis of the volumetric and compressibility properties for the model systems
PublikacjaThis work confirms our earlier supposition, that volumetric and acoustic parameters for simple model proposed by us are directly related to stabilizing/destabilizing effect of osmolytes on proteins structure. The apparent molar volumes, V and the apparent molar isentropic compressions, KS,, of glycine and N,N,N –trimethylglycine (betaine) were determined from densities and speed of sound measurements in aqueous solution of N-methylacetamide...
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Mathematical Models of Control Systems of Angular Speed of Steam Turbines for Diagnostic Tests of Automatic and Mechatronic Devices
PublikacjaAccurate modeling of physical processes of many automatics and mechatronics systems is often necessity. In power system such a process is control of angular velocity of power objects during connection to operation in parallel. This process is extremely dynamic. For this reason response of control system depends from changes of many physical parameters (temperature, pressure and flow of the medium, etc.). Precision modeling influences...
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Determination of the chemical structure of potential organic impurities occurring in drug substance opipramol
PublikacjaThe tricyclic antipsychotic and antidepressant drug opipramol (opipramole) was examined with regard to the chemical structure of its organic impurities. Impurities were isolated from the technical product by chromatographic methods and their chemical structures were established by 1H NMR, MS and FTIR and further confirmed by comparison with commercially available products or with products obtained by independent synthesis, and...
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Conformational studies of [Nphe5]SFTI-1 by means of 2D NMR spectroscopy in conjunction with molecular dynamics calculations
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A Goal-Oriented Error Estimator for Reduced Basis Method Modeling of Microwave Devices
PublikacjaThis letter proposes a novel a-posteriori error estimator suitable for the reduced order modeling of microwave circuits. Unlike the existing error estimators based on impedance function residuals, the new one exploits the residual error associated with the computation of the scattering matrix. The estimator can be effectively used in the Reduced Basis Method (RBM) to automatically generate reduced-order models. The results of numerical...
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An interactive system for remote modeling and design validation of hybrid photovoltaic systems
PublikacjaAbstract: A multi-functional demonstrator of the interactive system is presented. The demostrator enables modeling, monitoring and design validation of hybrid photovoltaic systems assisted by fuel cells and thermoelectric generators, as well as experimentation and scientific research. A block diagram of the system is presented and the selection of its components is discussed. Availability of the system via Ethernet or GSM...
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Surface Structure of Components Created by Stereolitography
PublikacjaStereolithography is an additive rapid prototyping method. This method is based on the principle of solidifying a liquid photopolymer (resin) by laser radiation. Models obtained with this method are characterized by a specific surface structure called “stairstep effect”. It causes that, the surface should be processed by additional finishing (postprocessing). To minimize the additional machining process, the model should be set...
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Recent Advances in Performance-Driven Surrogate Modeling of High-Frequency Structures
PublikacjaDesign of high‐frequency structures, including microwave and antenna components, heavily relies on full‐wave electromagnetic (EM) simulation models. Their reliability comes at a price of a considerable computational cost. This may lead to practical issues whenever numerous EM analyses are to be executed, e.g., in the case of parametric optimization. The difficulties entailed by massive simulations may be mitigated by the use of...
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Non-monotone graph searching models
PublikacjaGraph searching encompasses a variety of different models, many of which share a property that in optimal strategies fugitive can never access once searched regions. Monotonicity, as it is called, is vital in many established results in the field however its absence significantly impedes the analysis of a given problem. This survey attempts to gather non-monotone models, that are less researched in effort of summarizing the results...