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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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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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Expression of alternatively spliced variants of the Dclk1 gene is regulated by psychotropic drugs
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MC1R common variants, CDKN2A and their association with melanoma and breast cancer risk
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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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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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MOLECULAR PHARMACEUTICS
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Multi-Criteria Simulation-Optimization Analysis of Usage of Automated Parcel Lockers: A Practical Approach
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AUTONOMOUS AGENTS AND MULTI-AGENT SYSTEMS
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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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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-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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ESAIM-MATHEMATICAL MODELLING AND NUMERICAL ANALYSIS-MODELISATION MATHEMATIQUE ET ANALYSE NUMERIQUE
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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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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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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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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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Values and problems analysis – Gdańsk-Lower City (Dolne Miasto) district case study, study proposal no 2, March 2021
Dane BadawczeThe data presents results of work within the studies of the development possibilities of the district in the context of the city, Gdańsk-Lower City (Dolne Miasto) district, study proposal no 2, from March 2021. The goal of the research process was to present the values and problems analysis of the area located in Gdańsk-Lower City (Dolne Miasto) district...
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Fundamentals of microscopic analysis
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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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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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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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Thermal behavior of the products of 2-chloro-2-propen-1-ol oligomerization
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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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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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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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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...
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Impact of Climate Change on Groundwater Resources in a Young Glacial Multi-Aquifer System
PublikacjaThe aim of this study was to evaluate the trends of climate change on the Kashubian Lake District and to determine the impact of expected trends on groundwater resources. The analysis of trends in temperature and precipitation was conducted for the six-decade history of meteorological measurements at the weather station in Koscierzyna. The analysis shows the trend of temperature increase of +0.0182ºC/year. The highest increase...
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UV-induced electron transfer between triethylamine and 5-bromo-2′-deoxyuridine. A puzzle concerning the photochemical debromination of labeled DNA
Publikacja5-Bromo-2'-deoxyuridine (BrdU) photosensitizes DNA to strand break formation. However, this type of photodamage is completely quenched by the presence of triethylamine (TEA) which originates from RP-HPLC purification commonly employed by oligonucleotide providers. While the presence of TEA in oligonucleotide samples does not interfere with PCR or other molecular biology applications, the mechanism of photochemical reaction proceeding...
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Molecular properties with dual basis set methods
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Availability of UAV Fleet Evaluation Based on Multi-State System
PublikacjaUnmanned Aerial Vehicle (UAV) applications are extended extremely. Some applications need to use several UAVs for a general mission which can be considered a UAV fleet. One of the important characteristics for the evaluation of a UAV or UAV fleet is reliability. There are studies in which methods for analysis of their reliability are considered. Reliability analysis of UAV fleets is less frequently studied, although a single UAV...
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New Peptide Based Fluconazole Conjugates with Expanded Molecular Targets
PublikacjaInfections of Candida spp. etiology are frequently treated with azole drugs. Among azoles, the most widely used in the clinical scenario remains fluconazole (FLC). Promising results in treatment of dangerous, systemic Candida infections demonstrate the advantages of combined therapies carried out with combinations of at least two different antifungal agents. Here, we report five conjugates composed of covalently linked FLC and...
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Shear Cap Size Selection Method Based on Parametric Analysis of ACI-318 Code and Eurocode 2 Standard
PublikacjaThe scope of the paper is to propose a method for determining the size of shear caps in a slab–column-connections-reinforced concrete structure. Usually, shear heads are used to enhance slab–column connection, especially when the transverse reinforcement does not give the required punching shear load capacity. The dimensions of the shear head should provide the punching shear resistance of the connection inside and outside the...
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Real-Time PCR: molecular technique of many applications
PublikacjaReal-Time PCR is a sensitive DNA amplification technique initially applied in genetics and molecular biology. It enables in vivo copying of the selected DNA fragment (flanked by two primers) by the thermostable polymerase (in the presence of magnesium ions and deoxynucleotide triphosphates) and simultaneous measurement of the fluorescence. For one or more specific sequences in a DNA sample, real-time PCR enables both detection...
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Municipal landfill leachate nitrification in RBC biofilm – Process efficiency and molecular analysis of microbial structure
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2-Coloring number revisited
Publikacja2-Coloring number is a parameter, which is often used in the literature to bound the game chromatic number and other related parameters. However, this parameter has not been precisely studied before. In this paper we aim to fill this gap. In particular we show that the approximation of the game chromatic number by the 2-coloring number can be very poor for many graphs. Additionally we prove that the 2-coloring number may grow...
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Analysis of cell cycle distribution
Dane BadawczeThe dataset comprehensively details the distribution of A549, H226, and H460 cell lines in various cell cycle phases following treatment with the IC90 concentration of selected anthraquinones. The analysis was performed using the Flowing Software 2.
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Molecular Strategy for Survival at a Critical High Temperature in Eschierichia coli
PublikacjaThe molecular mechanism supporting survival at a critical high temperature (CHT) in Escherichia coli was investigated. Genome-wide screening with a single-gene knockout library provided a list of genes indispensable for growth at 47°C, called thermotolerant genes. Genes for which expression was affected by exposure to CHT were identified by DNA chip analysis. Unexpectedly, the former contents did not overlap with the latter except...
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Multi-objective optimization of expensive electromagnetic simulation models
PublikacjaVast majority of practical engineering design problems require simultaneous handling of several criteria. For the sake of simplicity and through a priori preference articulation one can turn many design tasks into single-objective problems that can be handled using conventional numerical optimization routines. However, in some situations, acquiring comprehensive knowledge about the system at hand, in particular, about possible...
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Positron binding to alkali-metal hydrides: The role of molecular vibrations
PublikacjaThe bound vibrational levels for J=0 have been computed for the series of alkali-metal hydride molecules from LiH to RbH, including NaH and KH. For all four molecules the corresponding potential-energy curves have been obtained for each isolated species and for its positron-bound complex (e+XH). It is found that the calculated positron affinity values strongly depend on the molecular vibrational state for which they are obtained...
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Weighted 2-sections and hypergraph reconstruction
PublikacjaIn the paper we introduce the notion of weighted 2-sections of hypergraphs with integer weights and study the following hypergraph reconstruction problems: (1) Given a weighted graph , is there a hypergraph H such that is its weighted 2-section? (2) Given a weighted 2-section , find a hypergraph H such that is its weighted 2-section. We show that (1) is NP-hard even if G is a complete graph or integer weights w does not exceed...
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Single and Series of Multi-valued Decision Diagrams in Representation of Structure Function
PublikacjaStructure function, which defines dependency of performance of the system on performance of its components, is a key part of system description in reliability analysis. In this paper, we compare two approaches for representation of the structure function. The first one is based on use of a single Multi-valued Decision Diagram (MDD) and the second on use of a series of MDDs. The obtained results indicate that the series of MDDs...
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N-Alkylation of D-glucosamine and 2-amino-2-deoxy-D-glucitol-6-phosphate
PublikacjaTematem pracy była synteza N-alkilowych pochodnych D-glukosaminy i 2-amino-2-deoxy-D-glukitolo-6-fosforanu
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RESIDENTIAL FUNCTION IN MULTI-CRITERIA MULTIFUNCTIONAL BUILDING SYSTEM DESIGN PROCESS
PublikacjaThe paper presents the multi-criteria approach in the design process of residential structure as a part of a multifunctional building system. The purpose of work was to broaden the field of multifunctional building system design process. Background for the presented work is to define the direction of architectural growth of the modern city center area where actually are built complex and large capacity structures with a great impact...
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Multi-objective Weather Routing with Customised Criteria and Constraints
PublikacjaThe paper presents a weather routing algorithm utilising a multi-objective optimisation with constraints, namely the Multi-objective Evolutionary Weather Routing Algorithm (MEWRA). In the proposed approach weather route recommendations can be made simultaneously e.g. for passage time, fuel consumption and safety of passage by means of Pareto optimisation. The sets of criteria and constraints in the optimisation process are fully...
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Molecular Recognition in Complexes of TRF Proteins with Telomeric DNA
PublikacjaTelomeres are specialized nucleoprotein assemblies that protect the ends of linear chromosomes. In humans and many other species, telomeres consist of tandem TTAGGG repeats bound by a protein complex known as shelterin that remodels telomeric DNA into a protective loop structure and regulates telomere homeostasis. Shelterin recognizes telomeric repeats through its two major components known as Telomere Repeat-Binding Factors, TRF1...
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Analysis of Factors Influencing the Prices of Tourist Offers
PublikacjaTourism is a significant branch of many world economies. Many factors influence the volume of tourist traffic and the prices of trips. There are factors that clearly affect tourism, such as COVID-19. The paper describes the methods of machine learning and process mining that allow for assessing the impact of various factors (micro, mezzo and macro) on the prices of tourist offers. The methods were used on large sets of real data...
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Structural and dynamic insights on the EmrE protein with TPP+ and related substrates through molecular dynamics simulations
PublikacjaEmrE is a bacterial transporter protein that forms an anti-parallel homodimer with four transmembrane helices in each monomer. EmrE transports positively charged aromatic compounds, such as TPP+ and its derivatives. We performed molecular dynamics (MD) simulations of EmrE in complex with TPP+, MeTPP+, and MBTPP+ embedded in a membrane. The detailed molecular properties and interactions were analysed for all EmrE-ligand complexes....