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Wyniki wyszukiwania dla: COVID-19 MOLECULAR DOCKING MULTI-EPITOPES VACCINESMM-PBSA/MM-GBSA ANALYSIS SARS-COV-2 VARIANTS
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Multi-Agent Signal Filtering for Electrical Energy Demand Management
PublikacjaConsumers participating in electrical energy Demand Response (DR) programs may be exposed to energy-use related decisions at instants of time which are generally hard to predict. This is especially cumbersome to residential consumers who are less capable of investing in special equipment, or devoting significant time to analyze information and take decisions. To ease residential consumer participation, a multi-agent system proposed...
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Seasonal Patterns and Trends in Dermatoses in Poland
PublikacjaThe amount of data available online is constantly increasing, including search behavior and tracking trends in domains such as Google. Analyzing the data helps to predict patient needs and epidemiological events more accurately. Our study aimed to identify dermatology-related terms that occur seasonally and any search anomalies during the SARS-CoV-2 pandemic. Methods: The data were gathered using Google Trends, with 69 entries...
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Gender approaches to evolutionary multi-objective optimization using pre-selection of criteria
PublikacjaA novel idea to perform evolutionary computations (ECs) for solving highly dimensional multi-objective optimization (MOO) problems is proposed. Following the general idea of evolution, it is proposed that information about gender is used to distinguish between various groups of objectives and identify the (aggregate) nature of optimality of individuals (solutions). This identification is drawn out of the fitness of individuals...
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Multi-region fuzzy logic controller with local PID controllers for U-tube steam generator in nuclear power plant
PublikacjaIn the paper, analysis of multi-region fuzzy logic controller with local PID controllers for steam generator of pressurized water reactor (PWR) working in wide range of thermal power changes is presented. The U-tube steam generator has a nonlinear dynamics depending on thermal power transferred from coolant of the primary loop of the PWR plant. Control of water level in the steam generator conducted by a traditional PID controller...
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Toward consensus in the analysis of urinary 8‐oxo‐7,8‐dihydro‐2′‐deoxyguanosine as a noninvasive biomarker of oxidative stress
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Investigation of sweet substances of different molecular structure by potentiometric taste sensor with all solid state electrodes
PublikacjaA five channel potentiometric taste sensor consisting of an array of All Solid State Electrodes (ASSESs) with different lipid-polymer membranes has been developed. The electrodes are constructed of glassy carbon discs with electrochemically deposited poly(3,4-ethylenedioxythiophene) (PEDOT) acting as ion to electron transducer. The outer layer of the electrode is lipid-polymer membrane. Lipid substances immobilized in PVC membranes...
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Task Assignments in Logistics by Adaptive Multi-Criterion Evolutionary Algorithm with Elitist Selection
PublikacjaAn evolutionary algorithm with elitist selection has been developed for finding Pareto-optimal task assignments in logistics. A multi-criterion optimization problem has been formulated for finding a set of Pareto- optimal solutions. Three criteria have been applied for evaluation of task assignment: the workload of a bottleneck machine, the cost of machines, and the numerical performance of system. The machine constraints have...
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Expedited Multi-Objective Design Optimization of Miniaturized Microwave Structures Using Physics-Based Surrogates
PublikacjaIn this paper, a methodology for fast multi-objective design optimization of compact microwave circuits is presented. Our approach exploits an equivalent circuit model of the structure under consideration, corrected through implicit and frequency space mapping, then optimized by a multi-objective evolutionary algorithm. The correction/optimization of the surrogate is iterated by design space confinement and segmentation based on...
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Convenient and Efficient Synthesis of Functionalized 2-Sulfenylindoles
PublikacjaA simple, efficient, and practical sulfenylation at the C2 position of N-tosylindoles under mild conditions was developed. The designed transformation is based on the reaction of N-tosylindoles with BuLi and S-alkyl, and S-aryl phosphorodithioates or thiotosylates to produce 2-sulfenylindoles in moderate to high yields. The presence of additional hydroxy, carboxy, or amino functionalities did not disturb the formation of products
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Multi-Criteria Knowledge-Based Recommender System for Decision Support in Complex Business Processes
PublikacjaIn this paper, we present a concept of a multi-criteria knowledge-based Recommender System (RS) designed to provide decision support in complex business process (BP) scenarios. The developed approach is based on the knowledge aspects of Stylistic Patterns, Business Sentiment and Decision-Making Logic extracted from the BP unstructured texts. This knowledge serves as an input for a multi-criteria RS algorithm. The output is prediction...
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Sensitive simultaneous determination of 19 fluorobenzoic acids in saline waters by solid-phase extraction and liquid chromatography–tandem mass spectrometry
PublikacjaA solid-phase extraction (SPE) procedure using C18 stationary phase was optimized for the preconcentration of 19 fluorinated derivatives of benzoic acid (FBA): mono-, di-, tri-, and tetrafluorosubstituted in the ring, trifluoromethylbenzoic acid and 3,5-bistrifluoromethyl benzoic acid from undiluted salt-rich (>20%) reservoir waters. Quantitative (>90%) retention/elution of 16 out of 19 analyte compounds was achieved allowing a...
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Rapid multi-objective simulation-driven design of compact microwave circuits
PublikacjaA methodology for rapid multi-objective design of compact microwave circuits is proposed. Our approach exploits point-by-point Pareto set identification using surrogate-based optimization techniques, auxiliary equivalent circuit models, and space mapping as the major model correction method. The proposed technique is illustrated and validated through the design of a compact rat-race coupler. A set of ten designs being trade-offs...
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Wavelet analysis of frequency of air bubble departure
PublikacjaPrzedstawiono wyniki nieliniowej analizy częstotliwośći generowania pęcherzyków powietrza z dysz o średnicy 0.75 mm, 1.61 mm oraz 2.76 mm umieszczonych 15 cm poniżej poziomu wody.
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Structural elucidation of transmembrane transporter protein bilitranslocase: Conformational analysis of the second transmembrane region TM2 by molecular dynamics and NMR spectroscopy
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The extended version of restriction analysis approach for the examination of the ability of low-molecular-weight compounds to modify DNA in a cell-free system
PublikacjaOne of the primary requirements in toxicology is the assessment of ability of chemicals to induce DNA covalent modification. There are several well-established methods used for this purpose such as 32P-Postlabeling or HPLC-MS. However, all of these approaches have difficult to overcome limitations, which prevents their use in genotoxin screening. Here, we describe the simple protocol exploiting specificity of restriction enzymes...
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Free volume in physical absorption of carbon dioxide in ionic liquids: Molecular dynamics supported modeling
PublikacjaUnderstanding the mechanisms underlying the carbon dioxide (CO2) absorption in ionic liquids (ILs) is the key to their efficient utilization in industrial flue gas treatment. One of the parameters considered substantially important in the process is the Free Volume. In this study, the Fractional Free Volume (FFV) of 73 ILs was calculated using Molecular Dynamics (MD). A quantitative Structure-Property Relationship (QSPR) study...
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Inhibition Ability of Natural Compounds on Receptor-Binding Domain of SARS-CoV2: An In Silico Approach
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Hydration of amino acids: FTIR spectra and molecular dynamics studies
PublikacjaThe hydration of selected amino acids, alanine, glycine, proline, valine, isoleucine and phenylalanine, has been studied in aqueous solutions by means of FTIR spectra of HDO isotopically diluted in H2O. The difference spectra procedure and the chemometric method have been applied to remove the contribution of bulk water and thus to separate the spectra of solute-affected HDO. To support interpretation of obtained spectral results,...
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An upper bound on the 2-outer-independent domination number of a tree
PublikacjaA 2-outer-independent dominating set of a graph G is a set D of vertices of G such that every vertex of V(G)D has a at least two neighbors in D, and the set V(G)D is independent. The 2-outer-independent domination number of a graph G, denoted by gamma_2^{oi}(G), is the minimum cardinality of a 2-outer-independent dominating set of G. We prove that for every nontrivial tree T of order n with l leaves we have gamma_2^{oi}(T) <= (n+l)/2,...
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Excited-state proton transfer and geminate recombination in the molecular cage of β-cyclodextrin
PublikacjaExcited-state proton transfer and geminate recombination in aqueous heptakis(2,6-di-O-methyl)-β-cyclodextrin have been compared with those in water by monitoring the photoinduced prototropic tautomerization of 6-hydroxyquinoline, which occurs via forming anionic intermediate. Enol deprotonation decelerates by 18 times whereas its reverse process accelerates slightly with encapsulation. The imine protonation of the intermediate...
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Multi-Objective Design Optimization of Compact Quasi-Isotropic Dielectric Resonator Antenna
PublikacjaMulti-objective optimization of a quasi-isotropic dielectric resonator antenna (DRA) is presented. Utilization of variable-fidelity electromagnetic (EM) DRA models, response surface approximations, and response correction techniques, allows us to obtain—at a low computational cost—a set of alternative antenna designs representing the best possible trade-offs between three conflicting objectives: antenna size, its reflection response,...
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Crystallographic studies of (Z) and (E) isomers of 2-amino-5-(2-chlorobenzylidene)-1-methyl-1H-imidazol-4(5H)-one
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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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(S)-N-Nitrosoazetidine-2-carboxylic acid.
PublikacjaAnaliza rentgenograficzna monokryształów kwasu (S)-N-nitozoazetydyno-2-karboksylowego wykazała, że reszta N-nitrozoaminowa przyjmuje konfigurację E. Azetydynowy atom azotu jest nieznacznie piramidalny. Cząsteczki w sieci krystalicznej oddziałują ze sobą poprzez wiązania wodorowe pomiędzy atomem tlenu grupy nitrozowej i atomem wodoru grupy karboksylowej, tworząc polimeryczny łańcuch.
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Rapid multi-objective optimization of antennas using nested kriging surrogates and single-fidelity EM simulation models
PublikacjaEver increasing performance requirements make the design of contemporary antenna systems a complex and multi-stage process. One of the challenges, pertinent to the emerging application areas but also some of the recent trends (miniaturization, demands for multi-functionality, etc.), is the necessity of handling several performance figures such as impedance matching, gain, or axial ratio, often over multiple frequency bands. The...
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Concomitant consumption of Aronia melanocarpa aqueous extract and low cadmium doses improve serum and bone antioxidative status in a rat model
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Experimental analysis of chip removing system in circular sawing machine
PublikacjaPaper presents analysis of the process of removing the wood chips generated during the cutting of the material on the circular sawing machine. The attention is focused on the upper cover of the chip removing system. Within the framework of the work a systematic experimental study of pressure distribution in the cover during operation of the selected rotational speed of saw blade with a diameter of 300 mm and 450 mm was carried...
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Understanding ion–ion and ion–solvent interactions in aqueous solutions of morpholinium ionic liquids with N-acetyl-L-alaninate anion through partial molar properties and molecular dynamics simulations
PublikacjaAmino acid ionic liquids (AAILs) provide a low toxicity, biodegradable alternative to conventional ionic liquids, while also maintaining solubility in water. Densities and sound velocities of aqueous solutions of four amino acid ionic liquids (AAILs), based on the N-alkyl-N-methylmorpholinium ([Mor1,R], R = 2, 3, 6, 8) cation and N-acetyl-L-alaninate ([N-Ac-L-Ala]) anion were measured at T = (293.15–313.15) K and at atmospheric...
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Fast multi-objective optimization of antenna structures by means of data-driven surrogates and dimensionality reduction
PublikacjaDesign of contemporary antenna structures needs to account for several and often conflicting objectives. These are pertinent to both electrical and field properties of the antenna but also its geometry (e.g., footprint minimization). For practical reasons, especially to facilitate efficient optimization, single-objective formulations are most often employed, through either a priori preference articulation, objective aggregation,...
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1-(2-Pyridylazo)-2-naphthol as Possible Analytical Reagent
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5,5-Dimethyl-2-methylseleno-1,3,2-dioxaphosphorinan-2-one
PublikacjaTytułowy związek otrzymano w reakcji soli potasowej kwasu O,O-neopentylidenomonoselenofosforowego z jodkiem metylu. Analiza krystalograficzna tego estru wykazała, że grupa selenometylowa zajmuje pozycję aksjalną względem sześcioczłonowego pierścienia dioksafosforinanu.
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Molecular dynamics simulations of the affinity of chitin and chitosan for collagen: the effect of pH and the presence of sodium and calcium cations
PublikacjaChitosan and chitin are promising biopolymers used in many areas including biomedical applications, such as tissue engineering and viscosupplementation. Chitosan shares similar properties with hyaluronan, a natural component of synovial fluid, making it a good candidate for joint disease treatment. The structural and energetic consequences of intermolecular interactions are crucial for understanding the biolubrication phenomenon...
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University Students’ Research on Artificial Intelligence and Knowledge Management. A Review and Report of Multi-case Studies
PublikacjaLeading technologies are very attractive for students preparing their theses as the completion of their studies. Such an orientation of students connected with professional experiences seems to be a crucial motivator in the research in the management and business areas where these technologies condition the development of professional activities. The goal of the paper is the analysis of students’ thesis topics defended in the last...
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Cost Analysis of Prefabricated Elements of the Ordinary and Lightweight Concrete Walls in Residential Construction
PublikacjaGlobal economic growth causes an increase in natural resources exploitation, particularly in construction branch. The growing use of electricity contributes to climate change. Therefore, it is necessary to search the solutions, which will allow for reducing natural resources exploitation. One of the many opportunities to do that is the application of the recycled materials. The authors of the given article have analyzed three variants...
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Generalized Pareto ranking bisection for computationally feasible multi-objective antenna optimization
PublikacjaMulti-objective optimization (MO) allows for obtaining comprehensive information about possible design trade-offs of a given antenna structure. Yet, executing MO using the most popular class of techniques, population-based metaheuristics, may be computationally prohibitive when full-wave EM analysis is utilized for antenna evaluation. In this work, a low-cost and fully deterministic MO methodology is introduced. The proposed generalized...
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Rapid multi-objective design optimization of miniaturized impedance transformer by Pareto front exploration
PublikacjaFast multi-objective optimization of compact impedance transformer is discussed. A set of alternative designs representing possible trade-offs between conflicting design criteria, i.e., electrical performance (here, wideband matching) and the structure size, is obtained through Pareto front exploration by means of surrogate-assisted methods.
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Cost-efficient multi-objective design optimization of antennas in highly-dimensional parameter spaces
PublikacjaMulti-objective optimization of antenna structures in highly-dimensional parameter spaces is investigated. For expedited design, variable-fidelity EM simulations and domain patching algorithm are utilized. The results obtained for a monopole antenna with 13 geometry parameters are compared with surrogate-assisted optimization involving response surface approximation modeling.
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FEM Analysis of Multi Storied RC Structure using (E-TAB simulation ) and Need of High rise structures in Developing Countries
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Nieustanne dążenia do redukcji rzazu. Konferencja: Reminiscencje z 19. Międzynarodowego Seminarium Obróbki Drewna w Nanjing
PublikacjaW artykule scharakteryzowano wybrane referaty przedstawiane podczas 19. International Wood Machining Seminar, które odbyło się w październiku 2009 r. w Nanjing w Chinach. Szereg wygłaszanych referatów zwracało uwagę na oszczędności materiałowe, jakie są możliwe do uzyskania poprzez redukcję rzazu w operacjach rozpiłowywania surowca. Drugą grupę stanowiły prace poświęcone skrawaniu drewna po obróbce hydrotermicznej. Tradycyjnie...
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Recent Advances in Accelerated Multi-Objective Design of High-Frequency Structures using Knowledge-Based Constrained Modeling Approach
PublikacjaDesign automation, including reliable optimization of engineering systems, is of paramount importance for both academia and industry. This includes the design of high-frequency structures (antennas, microwave circuits, integrated photonic components), where the appropriate adjustment of geometry and material parameters is crucial to meet stringent performance requirements dictated by practical applications. Realistic design has...
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The Workshop on Multi-Phase Flows
PublikacjaPrzedstawiono ideę warsztatów ''Modelowanie przepływów wielofazowych w układach termochemicznych'' - organizowanych corocznie - od 2000 roku, przez Podsekcję Przepływów Wielofazowych Komitetu Mechaniki PAN. Omówiono tematykę VI Warsztatów, które były poświęcone głównie metodom eksperymentalnym.
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Connectivity in Multi-Interface Networks
PublikacjaRozważano zagadnienie minimalizacji energii w sieciach bezprzewodowych bez infrastruktury, w których niektóre węzły są wyposażone w więcej, niż jeden interfejs. W przyjętym modelu sieci podano nowe algorytmy przybliżone oraz wyniki dotyczące złożoności obliczeniowej dla problemu najtańszej spójnej podsieci spinającej.
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Multi-state vibronic interactions in the fluorobenzene radical cation: The importance of quadratic coupling terms
PublikacjaThe multi-mode multi-state vibronic interactions in the set of X^2B_1 - D^2A_1 electronic states of the monofluoro benzene radical cation are investigated theoretically, based on a quadratic vibronic coupling approach. The underlying ionization potentials and coupling constants are obtained from ab initio coupled-cluster calculations. Previous investigations (relying on the linear coupling approach) are extended by including all...
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Performance of extended Lagrangian schemes for molecular dynamics simulations with classical polarizable force fields and density functional theory
PublikacjaIterative energy minimization with the aim of achieving self-consistency is a common feature of Born-Oppenheimer molecular dynamics (BOMD) and classical molecular dynamics with polarizable force fields. In the former, the electronic degrees of freedom are optimized, while the latter often involves an iterative determination of induced point dipoles. The computational effort of the self-consistency procedure can be reduced by re-using...
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An Algorithm for Listing All Minimal 2-Dominating Sets of a Tree
PublikacjaWe provide an algorithm for listing all minimal 2-dominating sets of a tree of order n in time O(1.3248n) . This implies that every tree has at most 1.3248 n minimal 2-dominating sets. We also show that this bound is tigh.
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Multi-transformer primary-side regulated flyback converter for supplying isolated IGBT and MOSFET drivers
PublikacjaThis paper presents primary-side voltage regulated multi-transformer quasi-resonant flyback converter (MTFC) for supplying isolated power switch drivers. The proposed topology offers distinct advantages over frequently used flyback converter possessing one high frequency transformer with isolated multiple outputs. Particularly, when a large number of separate dc supply units is required, then MTFC enables improved regular distribution...
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Simulation-driven size-reduction-oriented design of multi-band antennas by means of response features
PublikacjaThis study addresses the problem of explicit size reduction of multi-band antennas by means of simulation-driven optimisation. The principal difficulty of electromagnetic (EM)-based miniaturisation of multi-band antennas is that several resonances have to be controlled independently (both in terms of their frequency allocation and depth) while attempting to reduce physical dimensions of the structure at hand. The design method...
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Assessing the Risk in Urban Public Transport for Epidemiologic Factors
PublikacjaPandemics have presented new challenges for public transport organisers and operators. New diseases (e.g., influenza H1N1, severe acute respiratory syndrome—SARS, as well as, more recently, SARS-CoV-2) increase the need for new protection measures to prevent epidemic outbreaks in public transport infrastructure. The authors’ goal is to present a set of actions in the area of public transport that are adjusted to different levels...
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Numerical analysis of high temperature minichannels heat exchanger performance
PublikacjaNowadays, the most difficult technological challenge in energy sector is connected with the gas micro-CHP units, dedicated to the distributed power generation. They are expected to be of high efficiency and at the same time of compact in size. Regarding the first reason, significant increase in microturbine efficiency can only be achieved by increase in the engine operating temperature. Therefore, one of the critical elements in...
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Graphs with equal domination and 2-distance domination numbers
PublikacjaW publikacji scharakteryzowane są wszystkie te drzewa i grafy jednocykliczne, w których liczba dominowania oraz liczba 2-dominowania na odległość są sobie równe.