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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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TiCoCrFeMn (BCC + C14) High-Entropy Alloy Multiphase Structure Analysis Based on the Theory of Molecular Orbitals
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Analysis of spectral data by complementary methods. Inspection of the molecular complex in N,N-dimethylformamide - methanol mixtures
PublikacjaDane widmowe FTIR mieszanin N,N-dimetyloformamidu z metanolem poddano anlizie faktorowej oraz analizie metodą ważonych widm różnicowych. Przydatność obu metod analizy w odniesieniu do układów z wiązaniem wodorowym poddano krytycznej dyskusji. Stwierdzono obecność kompleksu molekularnego typu 1:1 w całym zakresie składów mieszanin. Forma tego kompleksu zależy jednak od składu roztworu. Postulowano występowanie słabych wiązań wodorowych...
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Numerical Investigation on Dynamic Performance of a Multi-storey Steel Structure Model and Comparison with Experimental Results
PublikacjaShaking table testing is the most commonly adopted method to simulate earthquake forces. This approach allows us to analyze the dynamic performance and provides a valuable insight into the dynamics of building structures, which helps to improve their future safety and reliability. The present study aims to conduct a numerical evaluation of dynamic response of a multi-storey steel structure model, which was previously examined during...
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Numerical investigation on dynamic performance of a multi-storey steel structure model and comparison with experimental results
PublikacjaShaking table testing is the most commonly adopted method to simulate earthquake forces. This approach allows us to analyze the dynamic performance and provides a valuable insight into the dynamics of building structures, which helps to improve their future safety and reliability. The present study aims to conduct a numerical evaluation of dynamic response of a multi-storey steel structure model, which was previously examined during...
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Self-Association of Amphotericin B: Spontaneous Formation of Molecular Structures Responsible for the Toxic Side Effects of the Antibiotic
PublikacjaAmphotericin B (AmB) is a lifesaving antibiotic used to treat deep-seated mycotic infections. Both the pharmaceutical activity and highly toxic side effects of the drug rely on its interaction with biomembranes, which is governed by the molecular organization of AmB. In the present work we present detailed analysis of self-assembly of AmB molecules in different environments, interesting from the physiological standpoint, based...
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The Synthesis of 3-Amino-pyrazine-2-carbohydrazide and 3-Amino-N'-methylpyrazine-2-carbohydrazide Derivatives
PublikacjaW poszukiwaniu biologicznie aktywnych związków otrzymano szereg pochodnych 3-Amino-pirazyno-2-karbohydrazydu i 3-Amino-N'-metylopirazyno-2-karbohydrazydu w wyniku reakcji hydrazydu aminopirazynoinowegokwasu z izocyjanianami, aldehydami, ketonami, CS2 i kwasem mrówkowym.
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Molecular basis and quantitative assessment of TRF1 and TRF2 protein interactions with TIN2 and Apollo peptides
PublikacjaShelterin is a six-protein complex (TRF1, TRF2, POT1, RAP1, TIN2, and TPP1) that also functions in smaller subsets in regulation and protection of human telomeres. Two closely related proteins, TRF1 and TRF2, make high-affinity contact directly with double-stranded telomeric DNA and serve as a molecular platform. Protein TIN2 binds to TRF1 and TRF2 dimer-forming domains, whereas Apollo makes interaction only with TRF2. To elucidate...
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Structure of the interlayer between Au thin film and Si-substrate: Molecular Dynamics simulations
PublikacjaInteraction between 2, 3, 5 and 7 atomic layers of gold and a (111) silicon surface was investigated with the molecular dynamics simulation method. The simulation of the diffusion interaction between gold and silicon in the temperature range 425-925 K has been carried out. The peculiarities of the concentration changes of the interacting components and the atomic density at the boundary...
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Gender approach to multi-objective optimization of detection systems by pre-selection of criteria
PublikacjaA novel idea of performing evolutionary computations for solving highly-dimensional multi-objective optimization (MOO) problems is proposed. The information about individual genders is applied. This information is drawn out of the fitness of individuals and applied during the parental crossover in the evolutionary multi-objective optimization (EMO) processes. The paper introduces the principles of the genetic-gender approach (GGA)...
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Gender approach to multi-objective optimization of detection systems by pre-selection of criteria
PublikacjaA novel idea of performing evolutionary computations for solving highly-dimensional multi-objective optimization (MOO) problems is proposed. The information about individual genders is applied. This information is drawn out of the fitness of individuals and applied during the parental crossover in the evolutionary multi-objective optimization (EMO) processes. The paper introduces the principles of the genetic-gender approach (GGA)...
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Gender approach to multi-objective optimization of detection systems by pre-selection of criteria
PublikacjaA novel idea of performing evolutionary computations for solving highly-dimensional multi-objective optimization (MOO) problems is proposed. The information about individual genders is applied. This information is drawn out of the fitness of individuals and applied during the parental crossover in the evolutionary multi-objective optimization (EMO) processes. The paper introduces the principles of the genetic-gender approach (GGA)...
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1,3-Dibenzylimidazolidine-2-thione
PublikacjaW strukturze 1,3-Dibenzylimidazolidino-2-tionu w ciele stałym pierścień imidazolidy występuje w konformacji skręconej (Twisted). Stwierdzono obecność oddziaływań międzycząsteczkowych (typu π-π stacking) pomiędzy pierścieniami fenylowymi reszt benzylowych.
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Ontology management in the multi-agent system for the it evaluation
PublikacjaThe team of researchers at the Gdańsk University of Technology is currently developing a model of the multi-agent system (MAS_IT) that would aid the IT managers to find the most appropriate technology to the goals assumed. The knowledge is to be provided by experts and stored in the facts and rules bases. The responsibility of the verification process-on the input and query stages-is given to the ontology, making it to some extend...
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UNRES-Dock—protein–protein and peptide–protein docking by coarse-grained replica-exchange MD simulations
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CCDC151 Mutations Cause Primary Ciliary Dyskinesia by Disruption of the Outer Dynein Arm Docking Complex Formation
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Minimal 2-dominating sets in Trees
PublikacjaWe provide an algorithm for listing all minimal 2-dominating sets of a tree of order n in time O(1.3247^n). This leads to that every tree has at most 1.3247^n minimal 2-dominating sets. We also show that thisbound is tight.
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Synthetic strategies in construction of organic low molecular-weight carrier-drug conjugates
PublikacjaInefficient transportation of polar metabolic inhibitors through cell membranes of eukaryotic and prokaryotic cells precludes their direct use as drug candidates in chemotherapy. One of the possible solutions to this problem is application of the ‘Trojan horse’ strategy, i.e. conjugation of an active substance with a molecular carrier of organic or inorganic nature, facilitating membrane penetration. In this work, the synthetic...
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Bio‐polyols synthesized by liquefaction of cellulose: Influence of liquefaction solvent molecular weight
PublikacjaCurrently, the plastics industry including polyurethanes is based on the use of petrochemicals. For this reason, scientists are looking for new types of renewable resources for the substitution of petrochemical substances. This work aims to evaluate the effect of polyethylene glycols (PEG) with different molecular mass impact on properties of bio-based polyols synthesized via biomass liquefaction of cellulose. To date, research...
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Molecular Biology of Meniscal Healing: A Narrative Review
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Control of induction machine supplied by a current source inverter using the multi-scalar transformation and backstepping approach
PublikacjaThe paper describes the voltage control technique of squire-cage induction machines supplied by a current source inverter. The control system is based on new transformation of the electric drive system (machine and inverter) state variables to the multi-scalar variables form. The backstepping approach is used to obtain the feedback control law. The control system contains the structure of the observer...
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TaRh 2 B 2 and NbRh 2 B 2 : Superconductors with a chiral noncentrosymmetric crystal structure
PublikacjaIt is a fundamental truth in solid compounds that the physical properties follow the symmetry of the crystal structure. Nowhere is the effect of symmetry more pronounced than in the electronic and magnetic properties of materials—even the projection of the bulk crystal symmetry onto different crystal faces is known to have a substantial impact on the surface electronic states. The effect of bulk crystal symmetry on the properties...
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The Landscape of the Spa Parks Creation through Components Influencing Environmental Perception Using Multi-Criteria Analysis
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Design of mm-wave MIC frequency multiplayers and mixers using simple microstrip high-pass filters
PublikacjaPrzedyskutowano podstawowe wymagania dotyczące impedancji elementów półprzewodnikowych wykorzystywanych w mieszaczach i powielaczach częstotliwości projektowanych dla zakresu fal milimetrowych. Określono typy układów filtrujących niezbędnych w różnych częściach układów, podkreślając znaczenie filtrów górnoprzepustowych. Mikropaskowy filtr ze zwartym brzegiem został wykonany i zaimplementowany w mieszaczu pracującym w zakresie 20-40GHz.
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Long range molecular dynamics study of regulation of eukaryotic glucosamine-6-phosphate synthase activity by UDP-GlcNAc
PublikacjaGlucosamine-6-phosphate (GlcN-6-P) synthase catalyses the first and practically irreversible step in hexosamine metabolism. The final product of this pathway, uridine 5' diphospho N-acetyl-D-glucosamine (UDPGlcNAc), is an essential substrate for assembly of bacterialand fungal cell walls. Moreover, the enzyme is involved in phenomenon of hexosamine induced insulin resistance in type II diabetes, which makes it a potential target...
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Redox State Sensitive Spectroscopy of the Model Compound [(H-dcbpy)(2)Ru-II(NCS)(2)](2-) (dcbpy=2,2 '-Bipyridine-4,4 '-dicarboxylato)
PublikacjaThe charge transfer reaction mechanism in a ruthenium polypyridine model complex with isothiocyanato ligands, i.e., [(H-dcbpy)(2)Ru(NCS)(2)](2-) 2Bu(4)N(+) (Ru2H) (dcbpy = 2,2'-bipyridine-4,4'-dicarboxylato), has been investigated by combining UV-vis absorption, resonance Raman spectroscopy, and electrochemical methods. Understanding the photophysics of light-harvesting complexes of this class is an indispensable prerequisite to...
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Multi-fidelity EM simulations and constrained surrogate modelling for low-cost multi-objective design optimisation of antennas
PublikacjaIn this study, a technique for low-cost multi-objective design optimisation of antenna structures has been proposed. The proposed approach is an enhancement of a recently reported surrogate-assisted technique exploiting variable-fidelity electromagnetic (EM) simulations and auxiliary kriging interpolation surrogate, the latter utilised to produce the initial approximation of the Pareto set. A bottleneck of the procedure for higher-dimensional...
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Multi-Transformer Flyback Converter for Supplying Isolated IGBT and MOSFET Drivers
PublikacjaA multi transformer flyback converter topology for supplying transistor drivers is presented. The topology presents some advantages over typical multi output single transformer, as reduction of effective leakage inductance, equal magnetic coupling between primary and secondary circuits and better isolation between outputs. Simulation study carried out in the LTSpice IV program and preliminary experimental results indicate high...
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Association between Age at Diagnosis of Graves' Disease and Variants in Genes Involved in Immune Response
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Drug transporter expression profiling in chemoresistant variants of the A2780 ovarian cancer cell line
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DNA variants in Helicobacter pylori infected patients with chronic gastritis, dysplasia and gastric cancer
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DNA Variants in Helicobacter Pylori Infected Patients with Chronic Gastritis, Dysplasia and Gastric Cancer
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Syntheses and structures of the first terminal phosphanylphosphido complex of hafnium [cp2hf(cl){η1-(me3si)p-p(net2)2}] and the firstzirconocene-phosphanylphosphinidene dimer [cp2zr{μ2-p-p(net2)2}2zrcp2]
PublikacjaReactions of (Et2N)2P-P(SiMe3)Li with [Cp2MCl2] (M= Zr, Hf) in toluene or pentane yield the related terminal phosphanylphosphido complexes [Cp2M(Cl){η1-(Me3Si)P-P(NEt2)2}]. The solid statestructure of [Cp2Hf(Cl){η1-(Me3Si)P-P(NEt2)2}] was established by single crystal X-ray diffraction. The reaction of (Et2N)2P-P(SiMe3)Li with [Cp2ZrCl2] in THF or DME solutions leads to the formationof deep red crystals of the first neutral diamagnetic...
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Multi-objective design of miniaturized impedance transformers by domain segmentation
PublikacjaFast multi-objective design optimization of compact microstrip impedance transformers is discussed. Our approach exploits approximation models constructed using sampled coarse- mesh EM simulation data in a partitioned design space and response correction techniques for design refinement. Demonstra
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Structural Insights into Autoreactive Determinants in Thyroid Peroxidase Composed of Discontinuous and Multiple Key Contact Amino Acid Residues Contributing to Epitopes Recognized by Patients’ Autoantibodies
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Electron-impact dissociation of molecular hydrogen: benchmark cross sections
PublikacjaWe present a joint experimental and theoretical investigation of a fundamental process in atomic and molecular physics: electron impact excitation of molecular hydrogen’s (H2) most dominant transition (X1Σg+ → b3Σu+). Excitation of this state is by far the main channel that causes the dissociation of H2 into H + H atoms at low energies. The Convergent Close-Coupling (CCC) calculations predicted significant, more than factor of...
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Low-cost multi-objective design of compact microwave structures using domain patching
PublikacjaA good compromise between size and electrical performance is an important design consideration for compact microwave structures. Comprehensive information about size/performance trade-offs can be obtained through multi-objective optimization. Due to considerable electromagnetic (EM) cross-couplings in highly compressed layouts, the design process has to be conducted at the level of high-fidelity EM analysis which is computationally...
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Multi-criterion decision making in distributed systems by quantum evolutionary algorithms
PublikacjaDecision making by the AQMEA (Adaptive Quantum-based Multi-criterion Evolutionary Algorithm) has been considered for distributed computer systems. AQMEA has been extended by a chromosome representation with the registry of the smallest units of quantum information. Evolutionary computing with Q-bit chromosomes has been proofed to characterize by the enhanced population diversity than other representations, since individuals represent...
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Synthesis and structural characterization of novel 2-benzimidazolylthioureas: adducts of natural isothiocyanatesand 2-amino-1-methylbenzimidazole
PublikacjaNa drodze syntezy chemicznej uzyskano addukty naturalnych izotiocyjanianów - alilu, benzylu i fenyloetylu i 2-amino-1-metylobenzoimidazolu. W następstwie optymalizacji warunków reakcji, poszczególne 2-benzimidazolilotiomoczniki otrzymano produkty z umiarkowanymi wydajnościami. Strukturę molekularną i krystaliczną produktów scharakteryzowano przy użyciu metod spektroskopowych i X-ray. Analiza uzyskanych widm pozwoliła stwierdzić,...
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From Scores to Predictions in Multi-Label Classification: Neural Thresholding Strategies
PublikacjaIn this paper, we propose a novel approach for obtaining predictions from per-class scores to improve the accuracy of multi-label classification systems. In a multi-label classification task, the expected output is a set of predicted labels per each testing sample. Typically, these predictions are calculated by implicit or explicit thresholding of per-class real-valued scores: classes with scores exceeding a given threshold value...
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Molecular identification and genotyping of Staphylococci: genus, species, strains, colnes, lineages, and interspecies exchanges
PublikacjaStaphylococci are increasingly recognized as etiological agents of many opportunistic human and animal infections, emphasizing the need for a rapid and accurate identification, even to a genotypical level of these bacteria. In the recent years, there has been a significant progress in typing and phylogenetic study of Staphylococcus species. Here, we describe molecular methods used in taxonomy as well as staphylococci characterization....
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A multi-criteria decision model for the introduction of electric storage multiple units on the partially electrified Gdynia-Hel railway
Publikacja: In this article a multi-criteria study of the use of independently powered electric multiple units on the partially electrified Gdynia Główna - Hel line was carried out. The use of (currently used) diesel and, as an alternative, electric and electric multiple units with an electric energy storage was considered. The analysis was carried out on the basis of three criteria for assessing the route service options, i.e. environmental,...
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Molecular hydrogen solvated in water – A computational study
PublikacjaThe aqueous hydrogen molecule is studied with molecular dynamics simulations at ambient temperature and pressure conditions, using a newly developed flexible and polarizable H2 molecule model. The design and implementation of this model, compatible with an existing flexible and polarizable force field for water, is presented in detail. The structure of the hydration layer suggests that first-shell water molecules accommodate the...
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Enhancement of lift and drag performances of a NACA0012 airfoil by multi-DBD plasma actuator with additional floating interelectrodes
PublikacjaIt is clear that the improvement of aircraft aerodynamic performances is currently and will continue to be a significant area of research for the aeronautical industry. The current study is focused on theenhancement of aerodynamic airfoil performances by using a multi-DBD plasma actuator mounted around the model leading-edge. Experiments have been conducted at the University of Orleans, in the 2 m x 2 m test section of a large...
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Pyrolysis of poly(2-propylheptyl acrylate)
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Structural and dynamic changes adopted by EmrE, multidrug transporter protein—Studies by molecular dynamics simulation
PublikacjaEmrE protein transports positively charged aromatic drugs (xenobiotics) in exchange for two protons and thus provides bacteria resistance to variety of drugs. In order to understand how this protein may recognize ligands, the monomer and asymmetric apo-form of the EmrE dimer embedded in a heterogeneous phospholipid (POPE + POPG) membrane were studied by molecular dynamics simulations. Dimer is regarded as a functional form of the...
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Topochemical, Single‐Crystal‐to‐Single‐Crystal [2+2] Photocycloadditions Driven by Chalcogen‐Bonding Interactions
PublikacjaThe face-to-face association of (E)-1,2-di(4-pyridyl)ethylene (bpen) molecules into rectangular motifs stabilized for the first time by chalcogen bonding (ChB) interactions is shown to provide photoreactive systems leading to cyclobutane formation through single-crystal-to-single-crystal [2+2] photodimerizations. The chelating chalcogen bond donors are based on original aromatic, ortho-substituted bis(selenocyanato)benzene derivatives...
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Mechanical Properties of Twisted Carbon Nanotube Bundles with Carbon Linkers from Molecular Dynamics Simulations
PublikacjaThe manufacturing of high-modulus, high-strength fibers is of paramount importance for real-world, high-end applications. In this respect, carbon nanotubes represent the ideal candidates for realizing such fibers. However, their remarkable mechanical performance is difficult to bring up to the macroscale, due to the low load transfer within the fiber. A strategy to increase such load transfer is the introduction of chemical linkers...
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Molecular dynamics of fentanyl bound to μ-opioid receptor
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The new investing effectiveness evaluation multi-criteria method in modern supply systems
PublikacjaThe important problem in the processes of modelling and programming the development of sustainable energy sector is the multi-criteria manner of assessing the effectiveness of investments. The goal of this paper is to show how to take into account the impact of investments in multidimensional modelling decision-making processes. This goal can be achieved through the development, presentation, and use of a new multi-criteria method...
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Human sperm proteins identified by 2-dimensional electrophoresis and mass spectrometry and their relevance to a transcriptomic analysis
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