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Search results for: COVID-19 MOLECULAR DOCKING MULTI-EPITOPES VACCINESMM-PBSA/MM-GBSA ANALYSIS SARS-COV-2 VARIANTS
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Environmental costs for exploitation variants of Racibórz dry polder
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ELECTRON ATTACHMENT TO HETEROGENEOUS MOLECULAR CLUSTERS
PublicationHeterogeneous clusters are unique model species enabling studies of bulk and surface processes by vacuum restricted methods. This is of particular importance for the reactions of low-energy electrons which have extremely short penetration depth in bulk environments. This contribution overviews our recent experiments with low-energy electrons and clusters prepared by different techniques. First, the deposition of molecules on argon...
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Effect of Chitosan Deacetylation on Its Affinity to Type III Collagen: A Molecular Dynamics Study
PublicationThe ability to form strong intermolecular interactions by linear glucosamine polysaccharides with collagen is strictly related to their nonlinear dynamic behavior and hence bio-lubricating features. Type III collagen plays a crucial role in tissue regeneration, and its presence in the articular cartilage affects its bio-technical features. In this study, the molecular dynamics methodology was applied to evaluate the effect of...
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APPLICATION OF NUMERICAL SIMULATIONS ON X10CRWMOVNB9-2 STEEL MULTILAYER WELDING
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Inhibiting activity of HIV-1: protease, reverse transcriptase and integrase all together by novel compounds using computational approaches (flexible and rigid docking)
PublicationAcquired immunodeficiency syndrome (AIDS), caused by human immunodeficiency virus type 1 (HIV-1) infection, is one of the most challenging diseases in recent decades. Nevertheless the shortcomings of chemical drugs such as toxicity, lack of curative effects, the search for more potent anti-HIV agents have been focused in our study. In current study, novel scaffold was designed having a benzyl and imidazole in it which are very...
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Dichlorido-1Cl,3Cl-hexakis[1,1,2,2,3,3(n5)-methylcyclopentadienyl]di-μ2-oxido-1:2κ2O:O;2:3κ2O:O-trihafnium(IV)
PublicationTytułowy związek jest trójrdzeniową cząsteczką. Dwie jednostki (MeCp)2HfCl połączone są z (MeCp)2Hf przez mostki tlenowe. Mostki Hf-O-Hf są prawie liniowe. Geometria trzech atomów Hf jest tetraedryczna.
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The impact of methods the stochastic analysis on swimming safety of multihull floating units (Part 2)
PublicationIn part 2 the equations of the catamaran motion were divided into the system of two groups not conjugated with themselves containing the mutually conjugated equations. The feedback is obtained by the linear and nonlinear coefficients of dampening and coefficients of hydrostatic elasticity. The first group includes the symmetric movements (longitudinal movements), and the second group includes the antisymmetric movements (transverse)....
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The Method of Multi-criteria Analysis to Support the Decision on Load or Micro-generation Connection to a Low- or Medium-voltage Power Grid
PublicationThis paper presents a method that supports the decision in terms on selecting the best option of a load connection to a low- or medium-voltage power distribution grid, and of a micro-generation source connection to a low-voltage grid. The method is based on the search for the option with the lowest aggregate assessment measure, which is the weighted average of partial assessment measures determined for each of eight considered...
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Analysis of electrical patterns activity in artificial multi-stable neural networks
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The use of numerical methods for the analysis of phase phenomena in multi element antennas.
PublicationW artykule zostały zaprezentowane wyniki analizy wpływu wzajemnej i własnej impedancji promieniowania na fazę sygnału odbieranego przez antenę wieloelementową. Obliczenia dokonano dla elektrycznego modelu zastępczego Mason`a przetwornika ultradźwiękowego.
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Localization of key amino acid residues in the dominant conformational epitopes on thyroid peroxidase recognized by mouse monoclonal antibodies
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Fatty acids as molecular carriers in cleavable antifungal conjugates
PublicationConjugates composed of C2-18 fatty acid (FA) residues as a molecular carrier and 5-fluorocytosine (5-FC) as an active agent, released upon the action of intracellular esterases on the ester bond between FA and “trimethyl lock” intramolecular linker, demonstrate good in vitro activity against human pathogenic yeasts of Candida spp. The minimal inhibitory concentrations (MIC) values for the most active conjugates containing caprylic...
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Towards modelling of the environmental fate of pharmaceuticals using the QSPR-MM scheme
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On the design of planar high directivity proximity couplers in the mm-wave range
PublicationPrzedyskutowano problemy projektowania sprzęgaczy zbliżeniowych wykonywanych w technologii planarnej i przeznaczonych do pracy w zakresie fal milimetrowych. Zasadniczym celem badań było zaprojektowanie, wykonanie i przebadanie układu sprzęgacza o wysokiej kierunkowości i umiarkowanym poziomie sprzężenia pracującego w zakresie 40-50GHz. Przedyskutowano i zamodelowano różne konfiguracje sprzęgaczy. Stwierdzono, że znane zasady projektowania...
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Robust Object Detection with Multi-input Multi-output Faster R-CNN
PublicationRecent years have seen impressive progress in visual recognition on many benchmarks, however, generalization to the out-of-distribution setting remains a significant challenge. A state-of-the-art method for robust visual recognition is model ensembling. However, recently it was shown that similarly competitive results could be achieved with a much smaller cost, by using multi-input multi-output architecture (MIMO). In this work,...
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Robust Object Detection with Multi-input Multi-output Faster R-CNN
PublicationRecent years have seen impressive progress in visual recognition on many benchmarks, however, generalization to the out-of-distribution setting remains a significant challenge. A state-of-the-art method for robust visual recognition is model ensembling. However, recently it was shown that similarly competitive results could be achieved with a much smaller cost, by using multi-input multi-output architecture (MIMO). In this work,...
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Molecular level interpretation of excess infrared spectroscopy
PublicationInfrared (IR) spectroscopy is an invaluable tool in studying intermolecular interactions in solvent mixtures. The deviation of the IR spectrum of a mixture from the spectra of its pure components is a sensitive measure of the non-ideality of solutions and the modulation of intermolecular interactions introduced by mutual influence of the components. Excess IR spectroscopy, based on the established notion of excess thermodynamic...
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Chapter 2: Modelling and analysis of rotor with magnetic bearing system
PublicationThe paper is concerned with rotor magnetic bearing system modelling. Such system is a relatively complex electromechanical system and can be considered as typical mechatronic one. The port-based modelling of physical systems has been used to obtain discrete-continuous model of considered system. Proposed approach enables to obtain reduced low-order lumped parameter representation of the system including gyroscopic interactions....
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Molecular differences in mitochondrial DNA (mtDNA) genomes of dogs with malignant mammary tumours
Open Research DataThe aim of this study was to determine molecular defects in mitochondrial DNA with the use of large-scale genome analysis in malignant canine mammary gland tumours and indicate whether these changes were linked with the carcinogenesis process. With the use of the NGS technology, we sequenced 27 samples of mtDNA isolated from blood and tumours obtained...
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Francia 1, 2, 3
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Enhanced degradation of glucocorticoids, a potential COVID-19 remedy, by co-fermentation of waste activated sludge and animal manure: The role of manure type and degradation mechanism
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2-Methylphenyl 2-methoxyacridine-9-carboxylate
PublicationThe title compound, C22H17NO3, crystallizes in the monoclinic space group P21/c with four molecules per unit cell. The molecules are arranged in centrosymmetric pairs, joined via the C and attached H atoms in the meta position relative to the methoxy group. These pairs are bonded in the crystalline phase as a result of non-specific dispersive interactions, and through a network of C—H⋯O interactions involving the non-bonded O...
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Adsorption onto zeolites: molecular perspective
Publication2D minerals are among key elements of advanced systems, but the need for understanding their interactions/reactions with materials and systems in which they are involved necessitates tracking their molecular and atomic monitoring. Zeolitic structures are microporous materials formed in the nature through volcanic activities or synthesis. Because of their outstanding physicochemical properties like cation exchange capacity and excellent...
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Evaluating experimental molecular physics studies of radiation damage in DNA*
PublicationThe field of Atomic and Molecular Physics (AMP) is a mature field exploring the spectroscopy, excitation, ionisation of atoms and molecules in all three phases. Understanding of the spectroscopy and collisional dynamics of AMP has been fundamental to the development and application of quantum mechanics and is applied across a broad range of disparate disciplines including atmospheric sciences, astrochemistry, combustion and environmental...
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Molecular Imaging and Nanotechnology—Emerging Tools in Diagnostics and Therapy
PublicationPersonalized medicine is emerging as a new goal in the diagnosis and treatment of diseases. This approach aims to establish differences between patients suffering from the same disease, which allows to choose the most effective treatment. Molecular imaging (MI) enables advanced insight into molecule interactions and disease pathology, improving the process of diagnosis and therapy and, for that reason, plays a crucial role in personalized...
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Multi Queue Approach for Network Services Implemented for Multi Core CPUs
PublicationMultiple core processors have already became the dominant design for general purpose CPUs. Incarnations of this technology are present in solutions dedicated to such areas like computer graphics, signal processing and also computer networking. Since the key functionality of network core components is fast package servicing, multicore technology, due to multi tasking ability, seems useful to support packet processing. Dedicated...
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Longitudinal wave propagation. Part II, Analysis of crack influence
PublicationW pracy analizowano wpływ pęknięć zmęczeniowych na propagacje fali wzdłużnej w prętach. Opracowano nowe typy element ów spektralnych oparte na teorii elementarnej, Love'a, Mindlina i trójpostaciowej.
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On trees with equal 2-domination and 2-outer-independent domination numbers
PublicationFor a graph G = (V,E), a subset D \subseteq V(G) is a 2-dominating set if every vertex of V(G)\D$ has at least two neighbors in D, while it is a 2-outer-independent dominating set if additionally the set V(G)\D is independent. The 2-domination (2-outer-independent domination, respectively) number of G, is the minimum cardinality of a 2-dominating (2-outer-independent dominating, respectively) set of G. We characterize all trees...
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Vident-lab: a dataset for multi-task video processing of phantom dental scenes
Open Research DataWe introduce a new, asymmetrically annotated dataset of natural teeth in phantom scenes for multi-task video processing: restoration, teeth segmentation, and inter-frame homography estimation. Pairs of frames were acquired with a beam splitter. The dataset constitutes a low-quality frame, its high-quality counterpart, a teeth segmentation mask, and...
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Comprehensive dimension scaling of multi-band antennas for operating frequencies and substrate parameters
PublicationIn this paper, low-cost and comprehensive redesign of multi-band antennas with respect to the operating frequencies and material parameters of the substrate is presented. Our approach exploits an inverse surrogate model identified based on a set of reference designs optimized at the level of coarse-discretization EM simulations of the antenna at hand. An iterative correction procedure is also implemented to account for the initial...
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(7Z,7'Z)-7,7'-(1,2,4-trithiolane-3,5-diylidene)bis[2-methylquinolin-8(7H)-one] chloroform disolvate
PublicationTytułowy związek, C22H14N2O2S3*2CHCl3 został otrzymany jako produkt reakcji pomiędzy kwasem 8-hydroksy-2-metylochinolinokarboditionowym a trifluorooctanem magnezu (lub manganu). Procesy utlenienia oraz eliminacji siarki spowodowały kondensację dwóch cząsteczek kwasu z wytworzeniem pięcioczłonowego aromatycznego pierścienia heterocyklicznego S3C2 (tritiolanu). Cząsteczka wykazuje symetrię C2. Związek ko-krystalizuje z dwoma cząsteczkami...
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A multi-agent method for periodicity detection in distributed events
PublicationMulti-agent systems working in constantly changing environments may be challenged by instantaneous unavailability of their autonomous agents caused e.g. by limited computing resources. A new method of self-organization of distributed service components is proposed, suitable for multi-agent systems. This method relies on particular agents carrying out separate analyzes of their individual processing loads or other specific events....
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Environmental risk- based ranking of solvents by the combination of multimedia model and multi-criteria decision analysis
PublicationA novel procedure for assessing the environmental risk related to solvents emissions has been developed. The assessment of risk is based on hazard and exposure detailed investigations. The potential exposure related to different environmental phases is calculated with basic multimedia model, that gives the percentage distribution of solvent in environmental compartments as a result. Specific hazards– toxicological, environmental...
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(Cyclopentadienyl){(N,N-dimethylaminoethyl)cyclopentadienyl} complexes of zirconium: Crystal structure of [(η5-C5H5)(η5-C5H4CH2CH2NHMe2)ZrCl2]2[ZrCl6]
Publication(C5H5)ZrCl3 reaguje z [C5H4-CH2CH2NMe2]Li dając polimer koordynacyjny {(C5H5)(C5H4-CH2CH2NMe2)ZrCl2}n, który z kolei w reakcji z HCl daje żółtozielone kryształy [(η5-C5H5)(η5-C5H4CH2CH2NHMe2)ZrCl2]2[ZrCl6]. Ten ostatni związek został scharakteryzowany za pomocą widm NMR oraz przy użyciu rentgenowskiej analizy strukturalnej. Utworzenie w/w związku wskazuje na oderwanie grup C5H5 oraz C5H4-CH2CH2NMe2 od centrum metalicznego Zr(IV).
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The EU Tyre Noise Label: The problem with measuring the noise level of only a few of all tyre variants
PublicationThe STEER project, described in another Inter-Noise 2022 paper, has evaluated the performance of the noise label of the European tyre label. The major finding was that uncertainties of the tyre/road noise measurements were higher than should be accepted. One of the worst uncertainty sources was found to be the common practice to measure only some tyres of all sizes or variants within a tyre line, to save money. Generally, only...
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Rozkład naprężeń mechanicznych w łyżce o szerokości 500 mm, przeznaczonej do koparki podsiębiernej
PublicationW artykule zaprezentowano optymalizację kształtu łyżki koparki przedsiębiernej z wykorzystaniem analizy wytrzymałościowej. Analizę oparto na trójwymiarowym modelu konstrukcji łyżki z zastosowaniem metody elementów skończonych (MES). Opracowanie wspomnianej metody pozwoliło na modyfikację konstrukcji łyżki, która dała w efekcie obniżenie naprężeń złożonych w newralgicznych obszarach konstrukcji łyżki. Przedstawiona analiza okazała...
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Poli-optimization of selected variants of steel sandwich panels connections
PublicationPanele kompozytowe odgrywają coraz większą role w różnorodnych zastosowaniach inżynierskich. Jednym z zagadnień kluczowych dla możliwości aplikacyjnych są połączenia między cienkościennymi formami w układzie wzdłużnym i poprzecznym. Praca prezentuje wyniki polioptymalizacji numerycznej wybranych połączeń stalowych paneli typu sandwich.
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XPD Common Variants and their Association with Melanoma and Breast Cancer Risk
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Common variants of xeroderma pigmentosum genes and prostate cancer risk
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The presence of prostate cancer at biopsy is predicted by a number of genetic variants
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Efficient bounds on quantum-communication rates via their reduced variants
PublicationWe investigate one-way communication scenarios where Bob operating on his component can transfer some subsystem to the environment. We define reduced versions of quantum-communication rates and, further, prove upper bounds on a one-way quantum secret key, distillable entanglement, and quantum-channel capacity by means of their reduced versions. It is shown that in some cases they drastically improve their estimation.
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THE EFFECTS OF APPLYING CHITOSAN OF DIFFERENT MOLECULAR WEIGHTS ON THE QUALITY OF KAMCHATKA BERRIES (LONICERA CAERULEA L.): PART 2
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Mechanism of Binding of Antifungal Antibiotic Amphotericin B to Lipid Membranes: An Insight from Combined Single-Membrane Imaging, Microspectroscopy, and Molecular Dynamics
PublicationAmphotericin B is a lifesaving polyene antibiotic used in the treatment of systemic mycoses. Unfortunately, the pharmacological applicability of this drug is limited because of its severe toxic side effects. At the same time, the lack of a well-defined mechanism of selectivity hampers the efforts to rationally design safer derivatives. As the drug primarily targets the biomembranes of both fungi and humans, new insights into the...
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Non-volatile molecular composition and discrimination of single grape white of chardonnay, riesling, sauvignon blanc and silvaner using untargeted GC–MS analysis
PublicationThis study developed and applied a GC–MS method aiming at molecular fingerprinting of 120 commercial single grape white wines (Chardonnay, Riesling, Sauvignon Blanc and Silvaner) for possible authentication according to grape variety. The method allowed detection of 372 peaks and tentative identification of 146 metabolites including alcohols, organic acids, esters, amino acids and sugars. The grape variety effect explained 8.3%...
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Dynamic Analysis of an Enhanced Multi-Frequency Inertial Exciter for Industrial Vibrating Machines
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Neutral Dissociation of Pyridine Evoked by Irradiation of Ionized Atomic and Molecular Hydrogen Beams
PublicationThe interactions of ions with molecules and the determination of their dissociation patterns are challenging endeavors of fundamental importance for theoretical and experimental science. In particular, the investigations on bond-breaking and new bond-forming processes triggered by the ionic impact may shed light on the stellar wind interaction with interstellar media, ionic beam irradiations of the living cells, ion-track nanotechnology,...
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Advanced Potential Energy Surfaces for Molecular Simulation
PublicationAdvanced potential energy surfaces are defined as theoretical models that explicitly include many-body effects that transcend the standard fixed-charge, pairwise-additive paradigm typically used in molecular simulation. However, several factors relating to their software implementation have precluded their widespread use in condensed-phase simulations: the computational cost of the theoretical models, a paucity of approximate models...
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Survivin expression in invasive pituitary gland adenomas with a diameter exceeding 20 mm
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2-Methoxyestradiol and Hydrogen Peroxide as Promising Biomarkers in Parkinson’s Disease
PublicationEstrogens function in numerous physiological processes including controlling brain cell growth and differentiation. 2-Meth- oxestradiol (2-ME2), a 17β-estradiol (E2) metabolite, is known for its anticancer effects as observed both in vivo and in vitro. 2-ME2 affects all actively dividing cells, including neurons. The study aimed to determine whether 2-ME2 is a potentially cancer-protective or rather neurodegenerative agent in a...
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Decision analysis (l/lab) winter 2020/21
e-Learning CoursesDecision analysis (l/lab)_winter 2020/21