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Assessment of chemical‐crosslink‐assisted protein structure modeling in CASP13
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Common functionally important motions of the nucleotide‐binding domain of H sp70
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Prediction of protein structure with the coarse-grained UNRES force field assisted by small X-ray scattering data and knowledge-based information
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Blind prediction of homo‐ and hetero‐protein complexes: The CASP13‐CAPRI experiment
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Atomic resolution crystal structure of HV-BBI protease inhibitor from amphibian skin in complex with bovine trypsin
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Prediction of protein assemblies, the next frontier: The CASP14‐CAPRI experiment
PublikacjaWe present the results for CAPRI Round 50, the 4th joint CASP-CAPRI protein assembly prediction challenge. The Round comprised a total of 12 targets, including 6 dimers, 3 trimers, and 3 higher-order oligomers. Four of these were easy targets, for which good structural templates were available either for the full assembly, or for the main interfaces (of the higher-order oligomers). Eight were difficult targets for which only distantly...
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Modeling SARS‐CoV‐2 proteins in the CASP‐commons experiment
PublikacjaCritical Assessment of Structure Prediction (CASP) is an organization aimed at advancing the state of the art in computing protein structure from sequence. In the spring of 2020, CASP launched a community project to compute the structures of the most structurally challenging proteins coded for in the SARS-CoV-2 genome. Forty-seven research groups submitted over 3000 three-dimensional models and 700 sets of accuracy estimates on...
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Wavelet-based denoising method for real phonocardiography signal recorded by mobile devices in noisy environment
PublikacjaThe main obstacle in development of intelligent autodiagnosis medical systems based on the analysis of phonocardiography (PCG) signals is noise. The noise can be caused by digestive and respiration sounds, movements or even signals from the surrounding environment and it is characterized by wide frequency and intensity spectrum. This spectrum overlaps the heart tones spectrum, which makes the problem of PCG signal filtrating complex....
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Finding the Right Solvent: A Novel Screening Protocol for Identifying Environmentally Friendly and Cost-Effective Options for Benzenesulfonamide
PublikacjaThis study investigated the solubility of benzenesulfonamide (BSA) as a model compound using experimental and computational methods. New experimental solubility data were collected in the solvents DMSO, DMF, 4FM, and their binary mixtures with water. The predictive model was constructed based on the best-performing regression models trained on available experimental data, and their hyperparameters were optimized using a newly...
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Energy Losses Due to Imperfect Payment Infrastructure and Payment Instruments
PublikacjaOne of the strategic objectives of the European Union is a reduction in greenhouse gas emissions and improvement of energy efficiency by at least 32.5% in different areas of the economy by 2030. However, little is known about the impact of payment in retail on energy consumption. The purpose of this paper is to assess the chain of losses of time and energy, and therefore financial losses, that occur due to the imperfection of payment...
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Mitigating Traffic Remapping Attacks in Autonomous Multi-hop Wireless Networks
PublikacjaMultihop wireless networks with autonomous nodes are susceptible to selfish traffic remapping attacks (TRAs). Nodes launching TRAs leverage the underlying channel access function to receive an unduly high Quality of Service (QoS) for packet flows traversing source-to-destination routes. TRAs are easy to execute, impossible to prevent, difficult to detect, and harmful to the QoS of honest nodes. Recognizing the need for providing...
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The finite-difference simulation of x-rays propagation through a system of lenses
PublikacjaThe propagation of X-ray waves through an optical system consisting of 33 aluminum X-ray refractive lenses is considered. For solving the problem, a finite-difference method is suggested and investigated. It is shown that very small steps of the difference grid are necessary for reliable computation of propagation of X-ray waves through the system of lenses. It is shown that the wave phase is a function very quickly increasing...
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Role of Sports Facilities in the Process of Revitalization of Brownfields
PublikacjaThe paper gives an evidence that building a large sports facility can generate beneficial urban space transformation and a significant improvement in the dilapidated urban areas. On the basis of theoretical investigations and case studies it can be proved that sports facilities introduced to urban brownfields could be considered one of the best known large scale revitalization methods. Large urban spaces surrounding sport facilities...
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Weakly connected Roman domination in graphs
PublikacjaA Roman dominating function on a graph G=(V,E) is defined to be a function f :V → {0,1,2} satisfying the condition that every vertex u for which f(u) = 0 is adjacent to at least one vertex v for which f(v)=2. A dominating set D⊆V is a weakly connected dominating set of G if the graph (V,E∩(D×V)) is connected. We define a weakly connected Roman dominating function on a graph G to be a Roman dominating function such that the set...
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More Just Measure of Fairness for Sharing Network Resources
PublikacjaA more just measure of resource distribution in computer networks is proposed. Classic functions evaluate fairness only “on average”. The proposed new fairness score function ensures that no node is left without resources while on average everything looks good. It is compared with well-known and widely adopted function proposed by Jain, Chiu and Hawe and another one recently proposed fairness function by Chen and Zhang. The function...
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Rozumienie cechą inteligentnego przedsiębiotstwa
PublikacjaW artykule podniesiono istotę pojęcia ‘rozumienie’ w aspekcie inteligentnego przedsiębiorstwa. Przeprowadzone badania teoretyczne i empiryczne pozwoliły na wyłonienie rozumienia wewnętrznego i zewnętrznego. Rozumienie wewnętrzne w inteligentnym przedsiębiorstwie dotyczy sfer: pracowników oraz całego przedsię-biorstwa. Natomiast rozumienie zewnętrzne skierowane jest na otoczenie i potrze-bę dostosowania przedsiębiorstwa.
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On implementation of fibrous connective tissues’ damage in Abaqus software
PublikacjaConnective fibrous tissues, such as tendons and ligaments, in humans and animals exhibit hyperelastic behaviour. The constitution of the material of these tissues is anisotropic due to the presence of the collagen fibres, where one family of fibres is the typical case. Traumatic events and/or aging may sometimes lead to the damage of the tissue. The study of motion of affected joints or limbs is usually not permitted in vivo. This...
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Striking elements - A lifebelt or a fad? Searching for an effective way of adapting abandoned churches.
PublikacjaAre avant-garde elements added to historical objects as a temporary fashion to fulfill the aspirations of designers or an attempt to draw attention to themselves? It may be the exact opposite, and this type of controversial project is the best lifebelt for such monuments. This article explores issues related to external avant-garde elements added to adapted churches and their influence on the efficiency of such adaptation projects....
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Clarke duality for Hamiltonian systems with nonstandard growth
PublikacjaWe consider the existence of periodic solutions to Hamiltonian systems with growth conditions involving G-function. We introduce the notion of symplectic G-function and provide relation for the growth of Hamiltonian in terms of certain constant CG associated to symplectic G-function G. We discuss an optimality of this constant for some special cases. We also provide applications to the Φ-laplacian type systems.
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Complex Root Finding Algorithm Based on Delaunay Triangulation
PublikacjaA simple and flexible algorithm for finding zeros of a complex function is presented. An arbitrary-shaped search region can be considered and a very wide class of functions can be analyzed, including those containing singular points or even branch cuts. The proposed technique is based on sampling the function at nodes of a regular or a self-adaptive mesh and on the analysis of the function sign changes. As a result, a set of candidate points...
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Alternative convolution approach to friction in unsteady pipe flow
PublikacjaIn the paper some aspects of the unsteady friction in pipe flow expressed by the convolution are analyzed. This additional term introduced into the motion equation involves the accelerations of fluid occurring in the past and a weighting function. The essence of such approach is to assume the appropriate form of weighting function. However, until now no fully reliable formula for this function has been found. To avoid some inconveniences...
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The concept of capillary forces supported evaporator for application to domestic ORC unit
PublikacjaIn the paper presented are studies on the investigation of the capillary forces effect inducted in the porous structure of a loop heat pipe. The potential application of such heat exchanger is for example an evaporator of the domestic micro CHP unit. Preliminary analysis of the results indicates water as having the best potential, however taking into account all issues it can be said that the best effect is obtained using ethanol.
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Information-driven network resilience: Research challenges and perspectives
PublikacjaInternet designed over 40 years ago was originally focused on host-to-host message delivery in a best-effort manner. However, introduction of new applications over the years have brought about new requirements related with throughput, scalability, mobility, security, connectivity, and availability among others. Additionally, convergence of telecommunications, media, and information technology was responsible for transformation...
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A high-accuracy complex-phase method of simulating X-ray propagation through a multi-lens system
PublikacjaThe propagation of X-ray waves through an optical system consisting of many X-ray refractive lenses is considered. For solving the problem for an electromagnetic wave, a finite-difference method is applied. The error of simulation is analytically estimated and investigated. It was found that a very detailed difference grid is required for reliable and accurate calculations of the propagation of X-ray waves through a multi-lens...
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Theoretical Assessment of Excited State Gradients and Resonance Raman Intensities for the Azobenzene Molecule
PublikacjaThe ground state geometries and vibrational frequencies as well as the excitation energies and excited state gradients of the S 1(nπ*) and S 2(ππ * ) states of trans - and cis -azobenzene are investigated by several DFT methods, namely B3LYP, PBE, M06-2X, CAM-B3LYP, and ω B97X. Excited state properties and in particular gradients are also assessed using the wave function based methods EOM-CCSD and RASPT2/RASSCF. Comparison with...
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Urban scene semantic segmentation using the U-Net model
PublikacjaVision-based semantic segmentation of complex urban street scenes is a very important function during autonomous driving (AD), which will become an important technology in industrialized countries in the near future. Today, advanced driver assistance systems (ADAS) improve traffic safety thanks to the application of solutions that enable detecting objects, recognising road signs, segmenting the road, etc. The basis for these functionalities...
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Modified Preisach model of hysteresis in multi air gap ferrite core medium frequency transformer
PublikacjaThis article presents the modified Preisach model of hysteresis for a 3-phase medium frequency transformer in a 100 kW dual active bridge converter. The transformer magnetic core is assembled out of ferrite I-cores, which results in multiple parasitic air gaps. For this transformer, the hysteresis loops were measured and parameters of the Preisach model were determined. The Preisach distribution function is approximated with a...
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CZYNNIKI DECYDUJĄCE O PRZYDATNOŚCI KOMPUTEROWEGO MODELU PRZEPŁYWÓW W SIECI WODOCIĄGOWEJ
PublikacjaW pracy poddano analizie wielozadaniowy proces tworzenia komputerowego modelu przepływów. W efekcie zidentyfikowano szereg czynników ograniczających obszar stosowania modelu w praktyce inżynierskiej. W zakresie pozyskiwania danych strukturalnych i operacyjnych wskazano potencjalne źródła błędów, które przyczyniają się do zmniejszenia dokładności odwzorowania stanu rzeczywistego. Specjalną rangę nadano specyfikacji czynników związanych...
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Testing the impact of simplifications adopted in models describing wave loads on ship
PublikacjaThe wave-ship system in naval architecture is generally assumed to be a linear one. This allows for the computation of a transfer function of ship response to waves including wave loads on ship. The transfer function and the wave spectral density function enable the development of the stochastic process of wave loads on ship, corresponding to the irregular wave generating that loads. If the mathematical models of wave load transfer...
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Testing the impact of simplifications adopted in models describing wave loads on ship
PublikacjaThe wave-ship system in naval architecture is generally assumed to be a linear one. This allows for the computation of a transfer function of ship response to waves including wave loads on ship. The transfer function and the wave spectral density function enable the development of the stochastic process of wave loads on ship, corresponding to the irregular wave generating that loads. If the mathematical models of wave load transfer...
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Automated Design of Linear Phase Filters
PublikacjaThis paper presents a fast technique for an automated design of microwave filters with linear phase. The proposed method exploits the cost function defined using the location of complex zeros and poles of the filter’s transfer and reflection function. The effectiveness of the proposed technique is presented with two illustrative examples.
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The influence of pressure drop on the working volume of a hydraulic motor
PublikacjaReliability and maintenance analysis of hydraulic positive machines basicly focused on the processes of their wear and failure. But in order to correctly assess the mechanical and volumetric efficiency of a hydraulic motor, both at the stage of development research or at the stage of control tests during its exploitation, the working volume of this motor must be correctly determined. Therefore this paper proposes a new method of...
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Study of preference for surround microphone techniques, used in the recording of choir and instrumental ensemble
PublikacjaThe aim of this paper is to describe the process of choosing the best surround microphone technique for recording of choir with an instrumental ensemble. First, examples of multichannel microphone techniques including those used in the recording are described. Then, the assumptions and details of music recording in Radio Gdansk Studio are provided as well as the process of mixing of the multichannel recording. The extensive subjective...
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A novel approach exploiting properties of convolutional neural networks for vessel movement anomaly detection and classification
PublikacjaThe article concerns the automation of vessel movement anomaly detection for maritime and coastal traffic safety services. Deep Learning techniques, specifically Convolutional Neural Networks (CNNs), were used to solve this problem. Three variants of the datasets, containing samples of vessel traffic routes in relation to the prohibited area in the form of a grayscale image, were generated. 1458 convolutional neural networks with...
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Simplified saturation modelling in three-leg power transformer for the system stability analisys
PublikacjaThe paper presents a simplified method for modelling non-linearity of the magnetic circuit of the power transformer. The saturation effect is implemented by describing the self and mutual inductances as a function of the magnetic flux. The most important element of this function is the saturation coefficient which is calculated based on transient state during the unloaded transformer switch on. The transformer model is described...
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Designing acoustic scattering elements using machine learning methods
PublikacjaIn the process of the design and correction of room acoustic properties, it is often necessary to select the appropriate type of acoustic treatment devices and make decisions regarding their size, geometry, and location of the devices inside the room under the treatment process. The goal of this doctoral dissertation is to develop and validate a mathematical model that allows predicting the effects of the application of the scattering...
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Integrated Control in High-Speed Networks Using Constrained Model Predictive Control
PublikacjaThis paper studies congestion control in high-speed communication networks using Model Predictive Control (MPC). Network traffic is assumed to consist of best-effort and priority traffic sources. An integrated controller consisting of two control parts is designed. The controller calculates the capacity for priority sources and the input rate of best-effort sources. MPC is desirable as it can take into account the constraints on...
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Interpolation properties of domination parameters of a graph
PublikacjaAn integer-valued graph function π is an interpolating function if a set π(T(G))={π(T): T∈TT(G)} consists of consecutive integers, where TT(G) is the set of all spanning trees of a connected graph G. We consider the interpolation properties of domination related parameters.
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Polyurethane Composite Scaffolds Modified with the Mixture of Gelatin and Hydroxyapatite Characterized by Improved Calcium Deposition
PublikacjaThe skeleton is a crucial element of the motion system in the human body, whose main function is to support and protect the soft tissues. Furthermore, the elements of the skeleton act as a storage place for minerals and participate in the production of red blood cells. The bone tissue includes the craniomaxillofacial bones, ribs, and spine. There are abundant reports in the literature indicating that the amount of treatments related...
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Signal Propagation in Electromagnetic Media Modelled by the Two-Sided Fractional Derivative
PublikacjaIn this paper, wave propagation is considered in a medium described by a fractional-order model, which is formulated with the use of the two-sided fractional derivative of Ortigueira and Machado. Although the relation of the derivative to causality is clearly specified in its definition, there is no obvious relation between causality of the derivative and causality of the transfer function induced by this derivative. Hence, causality...
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On root finding algorithms for complex functions with branch cuts
PublikacjaA simple and versatile method is presented, which enhances the complex root finding process by eliminating branch cuts and branch points in the analyzed domain. For any complex function defined by a finite number of Riemann sheets, a pointwise product of all the surfaces can be obtained. Such single-valued function is free of discontinuity caused by branch cuts and branch points. The roots of the new function are the same as the...
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Global Surrogate Modeling by Neural Network-Based Model Uncertainty
PublikacjaThis work proposes a novel adaptive global surrogate modeling algorithm which uses two neural networks, one for prediction and the other for the model uncertainty. Specifically, the algorithm proceeds in cycles and adaptively enhances the neural network-based surrogate model by selecting the next sampling points guided by an auxiliary neural network approximation of the spatial error. The proposed algorithm is tested numerically...
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Zero-range potentials for Dirac particles: Bound-state problems
PublikacjaA model in which a massive Dirac particle in $\mathbb{R}^{3}$ is bound by $N\geqslant1$ spatially distributed zero-range potentials is presented. Interactions between the particle and the potentials are modeled by subjecting a particle's bispinor wave function to certain limiting conditions at the potential centers. Each of these conditions is parametrized by a $2\times2$ Hermitian matrix (or, equivalently, a real scalar and a...
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Representation of magnetic hysteresis in single-phase transformer for circuit simulations
PublikacjaThe paper presents a mathematical model for the hysteresis phenomenon in a multi-winding single-phase core type transformer. In the circuit transformer model, it is assumed that there is a flux common Φ to all windings as nonlinear and hysteretic function of the total currents Θ (Ampere turns) of all windings. To simulate magnetic behaviour of the iron core the feedback scalar Preisach model of hysteresis is developed. The Preisach...
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New potential functions for greedy independence and coloring
PublikacjaA potential function $f_G$ of a finite, simple and undirected graph $G=(V,E)$ is an arbitrary function $f_G : V(G) \rightarrow \mathbb{N}_0$ that assigns a nonnegative integer to every vertex of a graph $G$. In this paper we define the iterative process of computing the step potential function $q_G$ such that $q_G(v)\leq d_G(v)$ for all $v\in V(G)$. We use this function in the development of new Caro-Wei-type and Brooks-type...
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Substrate-integrated waveguide (SIW) filter design using space mapping
PublikacjaIn this paper, we present a fast technique for an automated design of microwave filters in substrate integrated wave (SIW) technology. The proposed methodology combines the space mapping technique with a cost function defined using the location of complex zeros and poles of filter’s transfer and reflection function and uses a rectangular waveguide as a surrogate model. The effectiveness of the proposed technique is presented with...
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Redefining quality and organizational maturity in 21st century
PublikacjaThe article presents new tendencies in quality management approach in the opinion of the one of the best known European quality expert Professor John Oakland
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Secure Italian domination in graphs
PublikacjaAn Italian dominating function (IDF) on a graph G is a function f:V(G)→{0,1,2} such that for every vertex v with f(v)=0, the total weight of f assigned to the neighbours of v is at least two, i.e., ∑u∈NG(v)f(u)≥2. For any function f:V(G)→{0,1,2} and any pair of adjacent vertices with f(v)=0 and u with f(u)>0, the function fu→v is defined by fu→v(v)=1, fu→v(u)=f(u)−1 and fu→v(x)=f(x) whenever x∈V(G)∖{u,v}. A secure Italian dominating...
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Multimodal Genetic Algorithm with Phase Analysis to Solve Complex Equations of Electromagnetic Analysis
PublikacjaIn this contribution, a new genetic-algorithm-based method of finding roots and poles of a complex function of a complex variable is presented. The algorithm employs the phase analysis of the function to explore the complex plane with the use of the genetic algorithm. Hence, the candidate regions of root and pole occurrences are selected and verified with the use of discrete Cauchy's argument principle. The algorithm is evaluated...
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Distributed graph searching with a sense of direction
PublikacjaIn this work we consider the edge searching problem for vertex-weighted graphs with arbitrarily fast and invisible fugitive. The weight function w provides for each vertex v the minimum number of searchers required to guard v, i.e., the fugitive may not pass through v without being detected only if at least w(v) searchers are present at v. This problem is a generalization of the classical edge searching problem, in which one has...