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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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N-alkyl derivatives of 2-amino-2-deoxy-D-glucose
PublikacjaMono- i di-N-alkilowe pochodne 1,3,4,6-tetra-O-acetylo-2-amino-2-deoksy-beta-D-glukozy (alkil = metyl, etyl, propyl, butyl, pentyl, heksyl, benzyl) otrzymano w wyniku redukcyjnej alkilacji per-O-acetylo-D-glukozaminy. (N-etylo, N-propylo, N-butylo, N-pentylo, N-heksylo)-1,3,4,6-tetra-O-acetylo-2-amino-2-deoksy-beta-D-glukozy deacetylowano w celu podjęcia prób enzymatycznej fosforylacji. Wszystkie produkty scharakteryzowano za pomocą...
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Density functional theory calculations on entire proteins for free energies of binding: Application to a model polar binding site
PublikacjaIn drug optimization calculations, the molecular mechanics Poisson-Boltzmann surface area (MM-PBSA) method can be used to compute free energies of binding of ligands to proteins. The method involves the evaluation of the energy of configurations in an implicit solvent model. One source of errors is the force field used, which can potentially lead to large errors due to the restrictions in accuracy imposed by its empirical nature....
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Application of gas chromatographic data and 2D molecular descriptors for accurate global mobility potential prediction
PublikacjaMobility is a key feature affecting the environmental fate, which is of particular importance in the case of persistent organic pollutants (POPs) and emerging pollutants (EPs). In this study, the global mobility classification artificial neural networks-based models employing GC retention times (RT) and 2D molecular descriptors were constructed and validated. The high usability of RT was confirmed based on the feature selection...
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Measurements of photoionization of mercury atoms into the 6s 2S1/2, 5d96s2 2D5/2 and 5d96s2 2D3/2 ionic states over the energy range from 10.5 eV to 18.7 eV
PublikacjaPhotoionization of mercury atoms into the three lowest ionic states, 5d106s 2S1/2, 5d96s2 2D5/2 and 5d96s2 2D3/2 has been studied in the photon energy ranges from their respective thresholds to 18.7 eV. The photoionization spectra were obtained with high energy resolution at an angle of 0° with respect to the polarization vector of the photon beam. The high energy resolution and sensitivity achieved in the measurements permitted...
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Multi-task Video Enhancement for Dental Interventions
PublikacjaA microcamera firmly attached to a dental handpiece allows dentists to continuously monitor the progress of conservative dental procedures. Video enhancement in video-assisted dental interventions alleviates low-light, noise, blur, and camera handshakes that collectively degrade visual comfort. To this end, we introduce a novel deep network for multi-task video enhancement that enables macro-visualization of dental scenes. In particular,...
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Optimization of Hydrogen - Evolving Photochemical Molecular Devices
PublikacjaA molecular photocatalyst consisting of a RuII photocenter, a tetrapyridophenazine bridging ligand, and a PtX2 (X=Cl or I) moiety as the catalytic center functions as a stable system for light-driven hydrogen production. The catalytic activity of this photochemical molecular device (PMD) is significantly enhanced by exchanging the terminal chlorides at the Pt center for iodide ligands. Ultrafast transient absorption spectroscopy...
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Coordination polymers and molecular structures among complexes of mercury(II) halides with selected 1-benzoylthioureas
PublikacjaSix new 1-benzoyl-3-phenylthiourea and 1-benzoyl-3-(2-methylphenyl)thiourea complexes of mercury( II) were obtained in the reactions of the ligands with HgX2 in methanol (X = Cl, Br, I). Their structures, determined by single-crystal X-ray diffraction analysis, exhibit different stoichiometries and molecular organization. Coordination centers adopt more or less distorted tetrahedral geometry (five structures) or distorted trigonal...
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Modeling of effect of plastic deformation on Barkhausen noise and magnetoacoustic emission in iron with 2% silicon
PublikacjaW modelowaniu zaadaptowano model Alessandro-Beatrice-Bertotti-Montorsi dla opisu ruchu granic nie-180 stopniowych oraz model Jiles-Atherton dla opisu wpływu plastycznej deformacji na natężenie efektu Barkhausena oraz emisji magnetoakustcznej.
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Investigating the current environmental situation in the Middle East and North Africa (MENA) region during the third wave of COVID-19 pandemic: urban vs. rural context
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Attitudes toward Receiving COVID-19 Booster Dose in the Middle East and North Africa (MENA) Region: A Cross-Sectional Study of 3041 Fully Vaccinated Participants
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Attitudes toward Receiving COVID-19 Booster Dose in the Middle East and North Africa (MENA) Region: A Cross-Sectional Study of 3041 Fully Vaccinated Participants
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Electron collisions with methyl-substituted ethylenes: Cross section measurements and calculations for 2-methyl–2-butene and 2,3-dimethyl–2-butene
PublikacjaWe report electron-scattering cross sections determined for 2-methyl–2-butene [(H3C)HC==C(CH3)2] and 2,3-dimethyl–2-butene [(H3C)2C=C(CH3)2] molecules. Absolute grand-total cross sections (TCSs) were measured for incident electron energies in the 0.5–300 eV range, using a linear electron-transmission technique. The experimental TCS energy dependences for the both targets appear to be very similar with respect to the shape. In each...
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Selection of Visual Descriptors for the Purpose of Multi-camera Object Re-identification
PublikacjaA comparative analysis of various visual descriptors is presented in this chapter. The descriptors utilize many aspects of image data: colour, texture, gradient, and statistical moments. The descriptor list is supplemented with local features calculated in close vicinity of key points found automatically in the image. The goal of the analysis is to find descriptors that are best suited for particular task, i.e. re-identification...
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Cloning, expression in Komagataella phaffii, and biochemical characterization of recombinant sequence variants of Pseudomonas sp. S9 GDSL-esterase
PublikacjaTwo recombinant Komagataella phaffii (formerly Pichia pastoris) yeast strains for production of two sequential variants of EstS9 esterase from psychrotolerant bacterium Pseudomonas sp. S9, i.e. αEstS9N (a two-domain enzyme consisting of a catalytic domain and an autotransporter domain) and αEstS9Δ (a single-domain esterase) were constructed. However, only one of recombinant K. phaffii strains, namely Komagataella phaffii X-33/pPICZαestS9Δ,...
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Multi-DBD actuator with floating interelectrode for aerodynamic control
PublikacjaIn this paper the use of a floating inter-electrode in a multi-DBD (dielectric barrier discharge) plasma actuator is described. The multi-DBD plasma actuators with floating inter-electrodes were investigated to get a longer DBD on a dielectric surface and to maximise generated net airflow. Our actuator was used to control the boundary layer flow separation around NACA0012 airfoil model. The results of our investigations suggests...
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Encapsulation of Amikacin into Microparticles Based on Low-Molecular-Weight Poly(lactic acid) and Poly(lactic acid-co-polyethylene glycol)
PublikacjaThe aim of this study was to fabricate novel microparticles (MPs) for efficient and long-term delivery of amikacin (AMI). The emulsification method proposed for encapsulating AMI employed low-molecular-weight poly(lactic acid) (PLA) and poly(lactic acid-co-polyethylene glycol) (PLA−PEG), both supplemented with poly(vinyl alcohol) (PVA). The diameters of the particles obtained were determined as less than 30 μm. Based on an in-vitro...
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Molecular Targets for Anticandidal Chemotherapy
PublikacjaA relatively small number of anticandidal chemotherapeutics used in clinical practice is at least in part consequence of a limited number of their molecular targets: ergosterol in the membrane, lanosterol demethylase, b(1!3) glucan synthase, and DNA/RNA biosynthesis. Much more potential novel targets have been revealed by the comparative genomic studies identifying essential genes unique for Candida albicans or resulted from recognition...
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Improving Output Performance of the Ultrasonic Multicell Piezoelectric Motor by Development the Multi-Rotor Structure
PublikacjaIn recent years, many researches have been carried out on piezoelectric multi-rotor structures. This paper describes the analysis, development and experimental process of an ultrasonic multi-cell piezoelectric motor using a multi-rotor structure. In this design, three independent cells have been integrated into a mechatronic system. Analytical model and finite element method are used for modal and dynamic analysis of the proposed...
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Shared multi-processor scheduling
PublikacjaWe study shared multi-processor scheduling problem where each job can be executed on its private processor and simultaneously on one of many processors shared by all jobs in order to reduce the job’s completion time due to processing time overlap. The total weighted overlap of all jobs is to be maximized. The problem models subcontracting scheduling in supply chains and divisible load scheduling in computing. We show that synchronized...
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The surface photoconductivity in molecular layers
PublikacjaW pracy przedstawiono rezultaty analizy fotoprądów powierzchniowych w cienkich warstwach tetracenu i pentacenu. W szczególności badano wpływ obecności defektów strukturalnych w warstwach na charakterystyki fotoprądów i transport nośników ładunku.
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Influence of bulky 3,3′-diphenylalanine enantiomers replacing position 2 of AVP analogues on their conformations: NMR and molecular modeling studies
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Co-crystals of iodopentafluorobenzene with nitrogen donors: 2-D molecular assemblies through halogen bonding and aryl-perfluoroaryl interactions
PublikacjaWspółkrystalizacja pentafluorojodobenzenu z metylowymi pochodnymi pirydyny prowadzi do powstania heterodimerów stabilizowanych wiązaniem halogenowym C-I...N, które organizują się w dwuwymiarowe struktury typu brick-wall, utrzymywane oddziaływaniami pi-pi pomiędzy jednostkami arylowymi i perfluoroarylowymi.
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Design and Implementation of Multi-Band Reflectarray Metasurface for 5G Millimeter Wave Coverage Enhancement
PublikacjaA compact low-profile multi-band millimeter-wave (mm-wave) reflectarray metasurface design is presented for coverage enhancement in 5G and beyond cellular communication. The proposed single-layer metasurface exhibits a stable reflection response under oblique incidence angles of up to 60o at 24 and 38 GHz, and transmission response at 30 GHz, effectively covering the desired 5G mm-wave frequency bands. The proposed reflectarray...
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Crystal Structure of N-(2-Benzoyl-4,5-dimethoxyphenethyl)-2-phenylacetamide
PublikacjaThe crystal structure of N-(2-benzoyl-4,5-dimethoxyphenethyl)-2-phenylacetamide indicates that the compound crystallizes in the monoclinic C2/c space group with eight molecules in the unit cell. The heteroatoms from the amide group form a chain of intermolecular N-H ··· O hydrogen bonds propagating along the b axis. The carbonyl group from the benzoyl substituent participates in short contacts with two H-atoms from the ethyl or...
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MC1R common variants, CDKN2A and their association with melanoma and breast cancer risk
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Expression of alternatively spliced variants of the Dclk1 gene is regulated by psychotropic drugs
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Ranking decision variants by subjective paird comparisons in cases with incomplete data.
PublikacjaMetoda porównań parami wykorzystywana jest do szeregowania skończonej,zwykle niewielkiej liczby wariantów decyzyjnych. W metodzie tej ekspert lub grupa ekspertów proszona jest o wyrażenie swojej opinii dotyczącej każdej pary wariantów w postaci względnej preferenecji jednego wariantu nad drugim.Zdarza się jednak często, że ekspert nie jest w stanie ocenić pary lub par wiariantów i mamy wtedy do czynienia z sytuacją...
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Molecular Design Using Selected Concentration Effects in Optically Activated Fluorescent Matrices
PublikacjaMolecular physics plays a pivotal role in various fields, including medicine, pharmaceuticals, and broader industrial applications. This study aims to enhance the methods for producing specific optically active materials with distinct spectroscopic properties at the molecular level, which are crucial for these sectors, while prioritizing human safety in both production and application. Forensic science, a significant socio-economic...
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Texture or Linker? Competitive Patterning of Receptor Assembly toward Ultra-Sensitive Impedimetric Detection of Viral Species at Gold-Nanotextured Titanium Surfaces
PublikacjaIn this work, we study the electrodes with a periodic matrix of gold particles pattered by titanium dimples and modified by 3-mercaptopropionic acid (MPA) followed by CD147 receptor grafting for specific impedimetric detection of SARS-CoV-2 viral spike proteins. The synergistic DFT and MM/MD modeling revealed that MPA adsorption geometries on the Au–Ti surface have preferential and stronger binding patterns through the carboxyl...
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Excited state properties of a series of molecular photocatalysts investigated by time dependent density functional theory.
PublikacjaTime dependent density functional theory calculations are applied on a series of molecular photocatalysts of the type [(tbbpy)2M1(tpphz)M2X2]2+ (M1 = Ru, Os; M2 = Pd, Pt; X = Cl, I) in order to provide information concerning the photochemistry occurring upon excitation of the compounds in the visible region. To this aim, the energies, oscillator strengths and orbital characters of the singlet and triplet excited states are investigated....
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Comparative analysis of seismic response reduction in multi-storey buildings equipped with base isolation and passive/active friction-tuned mass dampers
PublikacjaThis study presents an innovative approach to mitigating seismic responses in multi-storey buildings equipped with a base-isolation (BI) system and passive friction-tuned mass dampers (PFTMDs). The key innovation lies in the combined use of a BI system and a PFTMD system, as well as the activation of this mechanical system by controllers. Additionally, the research design optimizes the parameters of these devices specifically for...
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Badania składu chemicznego i własności mechanicznych materiału rury fi 323,85x12,7 mm
PublikacjaWykonano badania składu chemicznego i właściwości mechanicznych materiału (stal nierdzewna typu 316L)
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Multi-Criteria Simulation-Optimization Analysis of Usage of Automated Parcel Lockers: A Practical Approach
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Molecular Dynamics to Predict Cryo-EM: Capturing Transitions and Short-Lived Conformational States of Biomolecules
PublikacjaSingle-particle cryogenic electron microscopy (cryo-EM) has revolutionized the field of the structural biology, providing an access to the atomic resolution structures of large biomolecular complexes in their near-native environment. Today’s cryo-EM maps can frequently reach the atomic-level resolution, while often containing a range of resolutions, with conformationally variable regions obtained at 6 Å or worse. Low resolution...
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The chaperone-usher pathway of bacterial adhesin biogenesis - from molecular mechanism to strategies of anti-bacterial prevention and modern vaccine design
PublikacjaSystem chaperone-usher (białko opiekuńcze-białko kanałotwórcze) warunkuje biogenezę powierzchniowych struktur adhezyjnych, odpowiedzialnych za wirulencję wielu bakterii gram-ujemnych. Powyższy mechanizm został zbadany na poziomie strukturalnym w przypadku różnych gatunków bakterii patogennych. Celem powyższej pracy było przedstawienie molekularnego mechanizmu biogenezy struktur adhezyjnych na bazie systemu chaperone-usher. Otrzymane...
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Multi-objective optimization of water quality, pumps operation, and storage sizing of water distribution systems
PublikacjaA multi-objective methodology utilizing the Strength Pareto Evolutionary Algorithm (SPEA2) linked to EPANET for trading-off pumping costs, water quality, and tanks sizing of water distribution systems is developed and demonstrated. The model integrates variable speed pumps for modeling the pumps operation, two water quality objectives (one based on chlorine disinfectant concentrations and one on water age), and tanks sizing cost...
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Multi-agent graph searching and exploration algorithms
PublikacjaA team of mobile entities, which we refer to as agents or searchers interchangeably, starting from homebases needs to complete a given task in a graph.The goal is to build a strategy, which allows agents to accomplish their task. We analyze strategies for their effectiveness (e.g., the number of used agents, the total number of performed moves by the agents or the completion time).Currently, the fields of on-line (i.e., agents...
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Analysis of the influence of external conditions on temperature readings in thermograms and adaptive adjustment of the measured temperature value
PublikacjaMeasuring human temperature is a crucial step in preventing the spread of diseases such as COVID-19. For the proper operation of an automatic body temperature measurement system throughout the year, it is necessary to consider outdoor conditions. In this paper, the effect of atmospheric factors on facial temperature readings using infrared thermography is investigated. A thorough analysis of the variation of facial temperature...
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Scenarios as a tool supporting decisions in urban energy policy: The analysis using fuzzy logic, multi-criteria analysis and GIS tools
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Multi-objective weather routing of sailing vessels
PublikacjaThe paper presents a multi-objective deterministic method of weather routing for sailing vessels. Depending on a particular purpose of sailboat weather routing, the presented method makes it possible to customize the criteria and constraints so as to fit a particular user’s needs. Apart from a typical shortest time criterion, safety and comfort can also be taken into account. Additionally, the method supports dynamic weather data:...
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Machine Learning in Multi-Agent Systems using Associative Arrays
PublikacjaIn this paper, a new machine learning algorithm for multi-agent systems is introduced. The algorithm is based on associative arrays, thus it becomes less complex and more efficient substitute of artificial neural networks and Bayesian networks, which is confirmed by performance measurements. Implementation of machine learning algorithm in multi-agent system for aided design of selected control systems allowed to improve the performance...
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Thermal behavior of the products of 2-chloro-2-propen-1-ol oligomerization
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Electrochemical, theoretical and surface physicochemical studies of the alkaline copper corrosion inhibition by newly synthesized molecular complexes of benzenediamine and tetraamine with π acceptor
PublikacjaTwo charge transfer complexes, namely [(BDAH)+(PA−)] CT1 [(BTAH)2+(PA−)2] and CT2 (BDAH = 1,2-benzenediamine, BTAH = 1,2,4,5-benzenetetramine, and PA− = 2,4,6-trinitrophenolate), were synthesized and fully characterized using various spectroscopic techniques. CT1 and CT2 were tested as inhibitors to effectively control the uniform and anodic corrosion processes of copper in an alkaline electrolyte (1.0 M KOH) using various electrochemical...
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EVOLUTIONARY MULTI–OBJECTIVE WEATHER ROUTING OF SAILBOATS
PublikacjaThe paper presents a multi-objective method, which optimises the route of a sailboat. The presented method makes use of an evolutionary multi-objective (EMO) algorithm, which performs the optimisation according to three objective functions: total passage time, a sum of all course alterations made during the voyage and the average angle of heel. The last two of the objective functions reflect the navigator’s and passenger’s comfort,...
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Capillary Electrophoresis in Determination of Low Molecular Mass Organic Acids
PublikacjaThis paper presents overviews the capabilities of capillary electrophoretic techniques to determine low molecular mass organic acids in a variety of aqueous, gas and solid samples. It mainly focuses on short - chain carboxylic acids containing one or more carboxylic groups and possibly some other functional groups (hydroxyl, keto-, amino- etc.). Finally the procedures applied to the determine the acids in different matrices are...
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A new multi-process collaborative architecture for time series classification
PublikacjaTime series classification (TSC) is the problem of categorizing time series data by using machine learning techniques. Its applications vary from cybersecurity and health care to remote sensing and human activity recognition. In this paper, we propose a novel multi-process collaborative architecture for TSC. The propositioned method amalgamates multi-head convolutional neural networks and capsule mechanism. In addition to the discovery...
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Optimizing the process of railway geometrical layout designing with multi-criteria assessment method
PublikacjaThe paper presents the main assumptions of the Multi-criteria assessment method used in process of upgrading the railway geometrical layout. The advantages of metaheuristic search were described. The criteria influencing the investment were defined. The fitness function used in the analysis was described. The example of using the optimization algorithm with the help of self developed computer software was described.
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Ribosomal intergenic spacer analysis as a tool for monitoring methanogenic archaea changes in an anaerobic digester
PublikacjaThe applicability of a newly-designed PCR primer pair in examination of methanogenic Archaea in a digester treating plant biomass was evaluated by Ribosmal Intergenic Spacer Analysis (RISA). To find a suitable approach, three variants of RISA were tested: (1) standard, polyacrylamide gel-based, (2) automated, utilized capillary electrophoresis (GA-ARISA), and (3) automated microfluidics-based (MF-ARISA). All three techniques yielded...
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Multi-Criteria Approach in Multifunctional Building Design Process
PublikacjaThe paper presents new approach in multifunctional building design process. Publication defines problems related to the design of complex multifunctional buildings. Currently, contemporary urban areas are characterized by very intensive use of space. Today, buildings are being built bigger and contain more diverse functions to meet the needs of a large number of users in one capacity. The trends show the need for recognition of...
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Gaze tracking in multi-display environment
PublikacjaThis paper presents the basic ideas of eye and gaze tracking in multiple-display environment. The algorithm for display detection and identification is described as well as the rules for gaze interaction in multi display environment. The core of the method is to use special LED markers and eye and scene tracking glasses. Scene tracking camera registers markers position which is then represented as a cloud of points. Analyzing the...