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Wyniki wyszukiwania dla: ambiguous restraints, coarse-grained models, nmr-assisted protein-structure modeling, unres
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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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Cadmium tri-tert-butoxysilanethiolates. Structural and spectroscopic models of metal sites in proteins.
PublikacjaW publikacji opisano syntezy i struktury dla dwóch heteroleptycznych kompleksów kadmu z rdzeniem CdS2NO2 i CdS2N2. Bis(tri-tert-butoksysilanotiolato)(1-metyloimidazol)kadmu(II) oraz bis(tri-tert-butoksysilanotiolato)bis(1-metyloimidazol)kadmu(II) współistnieją w roztworze chloroformu przy różnych stężeniach Bis(tri-tert-butoksysilanotiolanu) kadmu(II) i 1 metyloimidazolu. Rotzwór ten został scharakteryzowany za pomocą analizy spektralnej...
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MULTISCALE MODELING & SIMULATION
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Ultrasensitive electrochemical determination of the cancer biomarker protein sPD-L1 based on a BMS-8-modified gold electrode
PublikacjaThis work describes the modification of a gold electrode with the BMS-8 compound that interacts with the Programmed Death-Ligand 1 (PD-L1), an immune checkpoint protein. The results show that we can confirm the presence of the sPD-L1 in the concentration range of 10−18 to 10−8 M using electrochemical impedance spectroscopy (EIS) with a limit of detection (LOD) of 1.87 × 10−14 M for PD-L1 (S/N = 3.3) and at a concentration of 10−14...
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Equivalent Single Layer Models in Free Vibration Analysis of Laminated Multi-Layered Plates
PublikacjaThe performance of selected equivalent single-layer (ESL) models is evaluated within several classical benchmark tests for small amplitude free vibration analysis of multi-layered plates. The authors elaborated their own Finite Element software based on the first-order shear deformation (FOSD) theory with some modifications incorporated including a correction of the transverse shear stiffness and an application of zigzag type functions....
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On the Structure of Time in Computational Semantics of a Variable-Step Solver for Hybrid Behavior Analysis
PublikacjaHybrid dynamic systems combine continuous and discrete behavior. Often, computational approaches are employed to derive behaviors that approximate the analytic solution. An important part of this is the approximation of differential equation behavior by numerical integration. The accuracy and computational efficiency of the integration usually depend on the complexity of the method and its implicated approximation errors, especially...
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MiMSeg - an algorithm for automated detection of tumor tissue on NMR apparent diffusion coefficient maps.
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Low-Field NMR Study of Shortcake Biscuits with Cricket Powder, and Their Nutritional and Physical Characteristics
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Low Field NMR Studies of Wheat Bread Enriched with Potato Juice During Staling
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Conformational Preferences of Proline Derivatives Incorporated into Vasopressin Analogues: NMR and Molecular Modelling Studies
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Experimental database of 3D lattice structure scaffolds testing
Dane BadawczeDataset contains results of validation (experimental testing) of 3D lattice scaffolds proposed in the paper "Mathematical approach to design 3D scaffolds for the 3D printable bone implant". There are presented three series of experimental testing for each of seven tested scaffolds:
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GROUP COMPOSER - System for Modeling Agents’ Team Building for Tasks
PublikacjaMulti-agent systems consist of many autonomous units, called agents, that can interact when trying to achieve their goals. The selection of interaction partners is called team formation. Three basic approaches can be considered to match multi-agent system resources to the problem at hand. To research the properties of different approaches, a software for modeling team formation in multi-agent systems has been created and is presented...
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Remarks on steam condensation modeling related to steam turbine large output
PublikacjaIn the paper numerical simulations have been performed to predict the performance of the diferent steam models. All of the considered models of steam condensation have been validated on the base of benchmark experiment employing expansion in nozzle and next on the low pressure part of the steam turbine equipped with the so-called Baumann stage. For numerical analysis three models have been finally used - the ideal steam model without...
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Case Study NEB Atlas / part I - 3D Models / King's Cross, London
Dane BadawczeThe data presents the results of work on the analysis of contemporary neighbourhoods. The aim of this part of the research was to create a digital model - a simplified digital twin - for selected parts of housing estates already realised in various cities in Europe. This group presents a model for a fragment of the King's Cross, London, UK. The students...
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Unraveling the Interplay between DNA and Proteins: A Computational Exploration of Sequence and Structure-Specific Recognition Mechanisms
PublikacjaMy PhD dissertation focused on DNA-protein interactions and the recognition of specific DNA sequences and structures. I discovered that acidic amino acid residues (Asp/Glu) play a crucial role by exhibiting a preference for cytosine. Their contribution to binding affinity depends on nearby cytosines, balancing electrostatic repulsion with specific interactions. Acidic residues act as negative selectors, discouraging non-cytosine...
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Rating mathematical models for first-pass of tracer in pCT lung studies
PublikacjaThis paper presents a comparison of model based on the Gauss function and the most commonly used Gamma-variate model in perfusion computed tomography (pCT) lung studies. It also verifies whether used model affects value of blood volume parameter. Three mean concentration-time curves were created from actual pCT measurements: arterial input function, blood vessels in lungs and lung parenchyma. On the basis of these mean curves we...
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Electron-impact ionization of fluoromethanes – Review of experiments and binary-encounter models
PublikacjaExperiments and recommended data on electron-impact ionization of methane and fluoromethanes (CH3F, CH2F2, CHF3, CF4) are reviewed and compared with binary-encounter models (Gryzinski’s, ´ Deutsch and Märk’s, and Kim and Rudd’s). A good agreement between recent experiments and the two latter classical-like models is shown. Kim and Rudd’s model (calculated presently in the restricted HartreeFock 6-31**G orbital basis) predicts well...
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Models of Brushless Synchronous Generator for Studying Autonomous Electrical Power System
PublikacjaThis is a PhD dissertation. The work presented in this monograph was carried out at the Department of Power Electronics and Electrical Machines, Faculty of Electrical and Control Engineering at the Gdansk University of Technology. Developed during the research models of brushless synchronous generator ware verified using FEM based simulations and measurements conducted on the prototype generator. The main focus of the research...
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Theoretical calculation of pKas of phosphoric (V) acidin the polarisable continuum and cluster-continuum models
PublikacjaW pracy oceniono dokładność modelu polaryzowalnego kontinuum (PCM) i mieszanego modelu klaster-kontinuum do przewidywania wartości trzech kolejnych stałych dysocjacji kwasu fosforowego (V). Obliczenia PCM na poziomie MP2/6-31+G(d,p) odtwarzają wartość pierwszego pKa z rozsądną niepewnością, jednak wartości kolejnych pKa obarczone są bardzo dużym błędem, nawet po podniesieniu poziomu teorii do metody zespolonej G3B3. Dopiero obliczenia...
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„Eulerian – Eulerian” versus ,,Eulerian –Lagrangean” models of condensation
PublikacjaLiquid phase in the flowing vapor through stages of the steam turbine is the cause of a lot of failures. Nowadays, due to work of steam turbines at partial load, process of homogeneous and heterogeneous condensation still is current. The formation of drops of condensate under conditions other than nominal operation of turbine is a process still unknown. Engineers and designers involved in the development of power station machines...
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The role and concept of sub-models in the smart fuzzy model of the internet mortgage market
PublikacjaThe paper introduces some challenges of the fast growing mortgage market in Poland. One of these challenges is the need for a model development that could be used for various predictions related to this market. At the current stage of the model evelopment process our main goal is to propose and introduce sub-models the role of which would be to describe three different economic environments: stable, fast growing, and recession....
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Structure and paramagnetism in weakly correlated Y8Co5
PublikacjaWe report the basic physical properties of monoclinic Y8Co5 determined by means of magnetic susceptibility, electrical resistivity, and specific heat measurements. The crystal structure of Y8Co5 is monoclinic (P21/c) with lattice parameters a = 7.0582(6) Å, b = 7.2894(6) Å, c = 24.2234(19) Å, and β = 102.112(6)° as refined by using synchrotron powder x-ray diffraction data. The compound shows temperature independent paramagnetism...
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Half-Order Modeling of Saturated Synchronous Machine
PublikacjaNoninteger order systems are used to model diffusion in conductive parts of electrical machines as they lead to more compact and knowledge models but also to improve their precision. In this paper a linear half-order impedance model of a ferromagnetic sheet deduced from the diffusion of magnetic field is briefly introduced. Then, from physical considerations and finite elements simulation, the nonlinear half-order impedance model...
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Design-oriented modeling of antenna structures by means of two-level kriging with explicit dimensionality reduction
PublikacjaThe employment of full-wave electromagnetic (EM) analysis is a practical necessity in the design of contemporary antenna structures. This is because simpler models are generally not available or of limited accuracy. At the same time, EM-based design is computationally expensive. Consequently, the ways of accelerating tasks such as parametric optimization or uncertainty quantification have to be sought. A possible workaround that...
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Data science: Not one size fits all. When building models, you need to get your claim categories right from the beginning
PublikacjaWhen it comes to insurance modelling, there is plenty of material and training on how to build statistical models. We can use these resources to learn about generalised linear models and gradient boosting machines (see feature, overleaf), understanding their advantages and weak points. The same applies to different transformations and techniques, such as splines, variables mapping, geographical classification, finding significant...
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Some applications of thermophiles and their enzymes for protein processing
PublikacjaPrzedstawiono charakterystykę, właściwości oraz możliwości zastosowań enzymów proteolitycznych wytwarzanych przez termofile. Zaletą tych biokatalizatorów jest między innymi duża odporność na działanie rozpuszczalników organicznych, detergentów i innych czynników denaturujących białka oraz mała wrażliwość na zmiany pH. Dokonano też przeglądu czynników powodujących dużą stabilność proteaz z termofili.
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Apple pectin complexes with whey protein isolate
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Pea Protein for Hempseed Oil Nanoemulsion Stabilization
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ANALYSIS OF THE p53 PROTEIN GENE EXPRESSION MODEL
PublikacjaWe study the asymptotic behaviour of the solutions of the p53-Mdm2 model proposed by Monk (2003). The p53 gene is crucial for cellular inhibition of the angiogenesis process, while Mdm2 is a negative regulator of the p53 tumor-suppressor. We investigate the stability of the positive steady state and perform some numerical experiments.
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Silica In Silico: A Molecular Dynamics Characterization of the Early Stages of Protein Embedding for Atom Probe Tomography
PublikacjaA novel procedure for the application of atom probe tomography (APT) to the structural analysis of biological systems, has been recently proposed, whereby the specimen is embedded by a silica matrix and ablated by a pulsed laser source. Such a technique, requires that the silica primer be properly inert and bio-compatible, keeping the native structural features of the system at hand, while condensing into an amorphous, glass-like...
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Deep eutectic solvent-based shaking-assisted extraction for determination of bioactive compounds from Norway spruce roots
PublikacjaPolyphenolic compounds play an essential role in plant growth, reproduction, and defense mechanisms against pathogens and environmental stresses. Extracting these compounds is the initial step in assessing phytochemical changes, where the choice of extraction method significantly influences the extracted analytes. However, due to environmental factors, analyzing numerous samples is necessary for statistically significant results,...
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Vocalic Segments Classification Assisted by Mouth Motion Capture
PublikacjaVisual features convey important information for automatic speech recognition (ASR), especially in noisy environment. The purpose of this study is to evaluate to what extent visual data (i.e. lip reading) can enhance recognition accuracy in the multi-modal approach. For that purpose motion capture markers were placed on speakers' faces to obtain lips tracking data during speaking. Different parameterizations strategies were tested...
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Laser-Assisted Synthesis and Oxygen Generation of Nickel Nanoparticles
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Computer assisted method for proving existence of periodic orbits
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Peroxymonosulfate-assisted photocatalytic degradation of artificial sweeteners in water
PublikacjaIn the present study, peroxymonosulfate (PMS) activation was proposed for efficient photocatalytic degradation of aspartame, acesulfame, saccharin, and cyclamate - artificial sweeteners frequently present in wastewaters and surface waters worldwide. The TiO2 nanosheets with exposed {0 0 1} facets were synthesised using the fluorine-free lyophilisation technique as a green concept for the synthesis and used for the photodegradation...
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Laser-Assisted Synthesis and Oxygen Generation of Nickel Nanoparticles
PublikacjaNowadays, more than ever, environmental awareness is being taken into account when it comes to the design of novel materials. Herein, the pathway to the creation of a colloid of spherical, almost purely metallic nickel nanoparticles (NPs) through pulsed laser ablation in ethanol is presented. A complex description of the colloid is provided through UV-vis spectroscopy and dynamic light scattering analysis, ensuring insight into...
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Experimental tuning of AuAg nanoalloy plasmon resonances assisted by machine learning method
PublikacjaPlasmonic nanostructures based on AuAg nanoalloys were fabricated by thermal annealing of metallic films in an argon atmosphere. The nanoalloys were chosen because they can extend the wavelength range in which plasmon resonance occurs and thus allow the design of plasmonic platforms with the desired parameters. The influence of initial fabrication parameters and experimental conditions on the formation of nanostructures was investigated....
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Modeling Object Oriented Systems via Controlled English Verbalization of Description Logic
PublikacjaThe need for formal methods for Object Oriented (OO) systems resulted in methods like UML and Lepus3 that are de-facto graphical languages equipped with formal tools that are able to handle the design of OO systems. However, they lack precise semantics which might lead to problems, such as inconsistencies or redundancies. On the other hand, to our knowledge, there is no approach that allows one to understand and follow the requirements...
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Heterogeneity of quaternary structure of glucosamine-6-phosphate deaminase from Giardia lamblia
PublikacjaThe oligoHis-tagged versions of glucosamine-6- phosphate deaminase from Giardia lamblia (GlmNagB-HisN, GlmNagB-HisC) were constructed and purified to hear homogeneity, and their kinetic and structural properties were compared to those of the wild-type enzyme (GlmNagB). Introduction of the oligoHis tag at the GlmNagB C-terminus resulted in almost complete loss of the catalytic activity, while the catalytic properties of GlmNagB-HisN...
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Soil-structure interaction effects on modal parameters of office buildings with different number of stories
PublikacjaThe paper summarizes the results of a numerical investigation designed to study the soil-structure interaction effects on modal parameters of three office buildings. The reinforced-concrete 4-storey, 8-storey, and 12-storey office buildings, each with additional two levels of embedded basements, represent low, medium, and high-rise structures, respectively. In order to conduct this research, detailed finite-element structure models...
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Existence and uniqueness of solutions for single-population McKendrick-von Foerster models with renewal
PublikacjaWe study a McKendrick-von Foerster type equation with renewal. This model is represented by a single equation which describes one species which produces young individuals. The renewal condition is linear but takes into account some history of the population. This model addresses nonlocal interactions between individuals structured by age. The vast majority of size-structured models are also treatable. Our model generalizes a number...
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Cost-Efficient Surrogate Modeling of High-Frequency Structures Using Nested Kriging with Automated Adjustment of Model Domain Lateral Dimensions
PublikacjaSurrogate models are becoming popular tools of choice in mitigating issues related to the excessive cost of electromagnetic (EM)-driven design of high-frequency structures. Among available techniques, approximation modeling is by far the most popular due to its versatility. In particular, the surrogates are exclusively based on the sampled simulation data with no need to involve engineering insight or problem-specific knowledge....
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Rapid design of miniaturised branch-line couplers through concurrent cell optimisation and surrogate-assisted fine-tuning
PublikacjaIn this study, the authors introduce a methodology for low-cost simulation-driven design optimisation of highly miniaturised branch-line couplers (BLCs). The first stage of their design approach exploits fast concurrent optimisation of geometrically dependent, but electromagnetically isolated cells that constitute a BLC. The cross-coupling effects between the cells are taken into account in the second stage, where a surrogate-assisted...
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Regularized Local Multivariate Reduced-Order Models With Nonaffine Parameter Dependence
PublikacjaThis paper addresses a singular problem, not yet discussed in the literature, which occurs when parametric reduced-order models are created using a subspace projection approach with multiple concatenated projection bases. We show that this technique may lead to the appearance of localized artifacts in the frequency characteristics of a system, even when the reduced-order projection basis is rich enough to describe the original...
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Molecular simulations study of ligand-release mechanism in an odorant-binding protein from the southern house mosquito
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Sequence variants of p21 gene of the MRL/MpJ mouse: a possible association with the deficit of p21 protein and regenerative phenotype.
PublikacjaThe MRL/MpJ mouse is known for its enhanced regeneration abilities that manifested themselves by scarless ear-hole wound closure. The deficit of p21 found in the MRL is associated with the regenerative capacity as the p21 gene knockout in a mouse strain unrelated to the MRL mouse results in an ear-hole closure effect, similar to that observed in the MRL mouse. Cdkn1a gene encodes p21 protein, a cyclin-dependent kinase inhibitor,...
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Low-Cost Modeling of Microwave Components by Means of Two-Stage Inverse/Forward Surrogates and Domain Confinement
PublikacjaFull-wave electromagnetic (EM) analysis is one of the most important tools in the design of modern microwave components and systems. EM simulation permits reliable evaluation of circuits at the presence of cross-coupling effects or substrate anisotropy, as well as for accounting for interactions with the immediate environment. However, repetitive analyses required by EM-driven procedures, such as parametric optimization or statistical...
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A review of explainable fashion compatibility modeling methods
PublikacjaThe paper reviews methods used in the fashion compatibility recommendation domain. We select methods based on reproducibility, explainability, and novelty aspects and then organize them chronologically and thematically. We presented general characteristics of publicly available datasets that are related to the fashion compatibility recommendation task. Finally, we analyzed the representation bias of datasets, fashion-based algorithms’...
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Chemical-Assisted Mechanical Lapping of Thin Boron-Doped Diamond Films: A Fast Route Toward High Electrochemical Performance for Sensing Devices
PublikacjaThere is an urgent need for an effective and economically viable increase in electrochemical performance of boron-doped diamond (BDD) electrodes that are used in sensing and electrocatalytic applications. Specifically, one must take into consideration the electrode heterogeneity due to nonhomogenous boron-dopant distribution and the removal of sp2 carbon impurities saturating the electrode, without interference in material integrity....
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The ILs-assisted electrochemical synthesis of TiO2 nanotubes: The effect of ionic liquids on morphology and photoactivity
PublikacjaFacile and environmentally benign one-step titanium anodization method for TiO2 nanotubes (NTs) formation in a presence of ionic liquids (ILs) was proposed. Influence of the IL structure and its content in ethylene glycol electrolyte on morphology, surface properties and photoactivity of the TiO2 NTs was investigated. Possible interactions between IL and TiO2 NTs as well as the mechanism of NTs formation during anodic oxidation...