Search results for: STRUCTURAL DYNAMICS
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Thermophysical study of the binary mixtures of triethyl phosphate with N-methylformamide, N,N-dimethylformamide and N,N-dimethylacetamide – Experimental and theoretical approach
PublicationDensities at (293.15, 298.15, 303.15 and 308.15) K, and viscosities and ultrasonic velocities at 298.15 K of binary liquid mixtures of triethyl phosphate with N-methylformamide, N,N-dimethylformamide and N,N-dimethylacetamide have been measured over the entire range of composition at p = 0.1 MPa. From the experimental data, values of excess molar volume, excess isentropic compressibility, viscosity deviation and excess Gibbs energy...
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The Role of Electrostatics in Enzymes: Do Biomolecular Force Fields Reflect Protein Electric Fields?
PublicationPreorganization of large, directionally oriented, electric fields inside protein active sites has been proposed as a crucial contributor to catalytic mechanism in many enzymes, and it may be efficiently investigated at the atomistic level with molecular dynamics simulations. Here, we evaluate the ability of the AMOEBA polarizable force field, as well as the additive Amber ff14SB and Charmm C36m models, to describe the electric...
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A new dilution-enrichment sample preparation strategy for expanded metabolome monitoring of human breast milk that overcomes the simultaneous presence of low- and high-abundance lipid species
PublicationThe complex nature of human breast milk (HBM) makes samples difficult to analyze, requiring several extraction techniques and analytical platforms to obtain high metabolome coverage. In this work, we combined liquid-liquid extraction (LLE) and solid-phase extraction (SPE) techniques to prepare HBM samples to overcome the challenge of low- and high-abundance lipid species, enabling the semiquantitative analysis of total HBM lipids...
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The influence of intermolecular correlations on the infrared spectrum of liquid dimethyl sulfoxide
PublicationDimethyl sulfoxide (DMSO) is routinely applied as an excellent, water-miscible solvent and chemical reagent. Some of the most important data concerning its liquid structure were obtained using infrared (IR) spectroscopy. However, the actual extent of intermolecular correlations that connect the isolated monomer spectrum to the IR response of the bulk liquid is poorly studied thus far. Using ab initio molecular dynamics (AIMD) simulations,...
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Role of cholesterol in substrate recognition by -secretase
Publication-Secretase is an enzyme known to cleave multiple substrates within their transmembrane domains, with the amyloid precursor protein of Alzheimer’s Disease among the most prominent examples. The activity of -secretase strictly depends on the membrane cholesterol content, yet the mechanistic role of cholesterol in the substrate binding and cleavage remains unclear. In this work, we used all-atom molecular dynamics simulations to examine...
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Concept of an Innovative Autonomous Unmanned System for Bathymetric Monitoring of Shallow Waterbodies (INNOBAT System)
PublicationBathymetry is a subset of hydrography, aimed at measuring the depth of waterbodies and waterways. Measurements are taken inter alia to detect natural obstacles or other navigational obstacles that endanger the safety of navigation, to examine the navigability conditions, anchorages, waterways and other commercial waterbodies, and to determine the parameters of the safe depth of waterbodies in the vicinity of ports, etc. Therefore,...
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Low-Barrier Hydrogen Bond Determines Target-Binding Affinity and Specificity of the Antitubercular Drug Bedaquiline
PublicationThe role of short strong hydrogen bonds (SSHB) in ligand-target binding remains largely unexplored, thereby hin- dering a potentially important avenue in the rational drug de- sign. Here, we investigate the interaction between bedaquiline (Bq), a potent anti-tuberculosis drug, and the mycobacterial ATP synthase, to unravel the role of a specific hydrogen bond to a conserved acidic residue in the target affinity and specificity....
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Genetic Hybrid Predictive Controller for Optimized Dissolved-Oxygen Tracking at Lower Control Level
PublicationA hierarchical two-level controller for dissolvedoxygenreference trajectory tracking in activated sludge processeshas been recently developed and successfully validated on a realwastewater treatment plant. The upper level control unit generatestrajectories of the desired airflows to be delivered by theaeration system to the aerobic zones of the biological reactor. Anonlinear model predictive control algorithm is applied to designthis...
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Guanosine Dianions Hydrated by One to Four Water Molecules
PublicationIntermolecular interactions such as those present in molecule···water complexes may profoundly influence the physicochemical properties of molecules. Here, we carried out an experimental–computational study on doubly deprotonated guanosine monophosphate···water clusters, [dGMP – 2H]2–·nH2O (n = 1–4), using a combination of negative anion photoelectron spectroscopy (NIPES) with molecular dynamics (MD) and quantum chemical (QM) calculations....
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Grid-Forming Operation of Energy-Router Based on Model Predictive Control with Improved Dynamic Performance
PublicationThe focus of this study is on the grid-forming operation of the Energy Router (ER) based on Model Predictive Control (MPC). ER is regarded as a key component of microgrids. It is a converter that interfaces the microgrid (s) with the utility grid. The ER has a multiport structure and bidirectional energy flow control. The ER concept can be implemented in Nearly Zero-Energy Buildings (NZEB) to provide flexible energy control. A...
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Maxillary sinus aeration analysis using computational fluid dynamics
PublicationThe maxillary sinus aeration using the computational fluid dynamics (CFD) method based on individual adult patients’ computed tomography (CT) scans were analyzed. The analysis was based on CT images of 4 patients: one with normal nose anatomy and three with nasal septal deviation (NSD) and concha bullosa (CB). The CFD simulation was performed using the Reynolds-Average Simulation approach and turbulence closure based on linear...
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Dependence of Housing Real Estate Prices on Inflation as One of the Most Important Factors: Poland’s Case
PublicationThe study aimed to examine the impact of inflation on the real estate market using Polish panel data for the last 13 years. It is based on a panel model, where price changes of one square meter of housing are determined as a function in changes of inflation, the central bank's base rate, dwellings built, as well as new mortgage loans. The quarterly dynamics of the average price of 1 square meter of housing in...
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Distinct hippocampal-prefrontal neural assemblies coordinate memory encoding, maintenance, and recall
PublicationShort-term memory enables incorporation of recent experience into subsequent decision-making. This processing recruits both the prefrontal cortex and hippocampus, where neurons encode task cues, rules, and outcomes. However, precisely which information is carried when, and by which neurons, remains unclear. Using population decoding of activity in rat medial prefrontal cortex (mPFC) and dorsal hippocampal CA1, we confirm that mPFC...
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ESCASA : Analytical estimation of atomic coordinates from coarse‐grained geometry for nuclear‐magnetic‐resonance ‐assisted protein structure modeling. I. Backbone and Hβ protons
PublicationA method for the estimation of coordinates of atoms in proteins from coarse-grained geometry by simple analytical formulas (ESCASA), for use in nuclear-magnetic-resonance (NMR) data-assisted coarse-grained simulations of proteins is proposed. In this paper, the formulas for the backbone Hα and amide (HN) protons, and the side-chain Hβ protons, given the Cα-trace, have been derived and parameterized, by using the interproton distances...
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Applying response surface method to optimize the performance of a divergent-chimney solar power plant
PublicationOne of the effective tools to generate electricity from solar energy is Divergent-chimney solar power plant (DSPP). Divergent and cylindrical chimneys of solar power plants have different performances considering turbine pressure drop ratio (ft). For the first time, the divergent angle (DA) and solar radiation (SR) interaction effects on 〖ft〗_opt are discussed through applying the Computational Fluid Dynamics (CFD) and Response...
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Numerical Estimation of Hull Hydrodynamic Derivatives in Ship Maneuvering Prediction
PublicationPrediction of the maneuvering characteristics of the ship at the design stage can be done by means of model tests, computational simulations or a combination of both. The model tests can be realized as direct simulation of the standard maneuvers with the free running model, which gives the most accurate results, but is also the least affordable as it requires very large tank or natural lake, as well as complex equipment of the...
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Analysing the Residential Market Using Self-Organizing Map
PublicationAlthough the residential property market has strong connections with various sectors, such as construction, logistics, and investment, it works through different dynamics than other markets; thus, it can be analysed from various perspectives. Researchers and investors are mostly interested in price trends, the impact of external factors on residential property prices, and price prediction. When analysing price trends, it is beneficial...
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Mild poikilocapnic hypoxia increases very low frequency haemoglobin oxygenation oscillations in prefrontal cortex
PublicationBackground: The aim of the study was to investigate the effect of mild cerebral hypoxia on haemoglobin oxygenation(HbO2), cerebrospinal fluid dynamics and cardiovascular physiology. To achieve this goal, four signals were recorded simultaneously: blood pressure, heart rate / electrocardiogram, HbO2 from right hemisphere and changes of subarachnoid space (SAS) width from left hemisphere. Signals were registered from 30 healthy,...
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The retrofitting of ships by applying retractable bow hydrofoils: a case study
PublicationIncreasing environmental requirements and a relatively long ship life of 30 years mean more attention is needed to retrofit existing ships. One possibility is using hydrofoils to reduce the ship’s resistance and improve comfort and safety in rough sea conditions. This study investigates the influence of retractable bow hydrofoils on the seakeeping performance and operational conditions of a selected case study vessel (V-shaped...
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Analysis of road accident causes in the voivodships in the years 2014-2021 in the aspect of socio-economic costs – towards the implementation of sustainable development
PublicationThe article addresses the topic of road safety. The objective of the research was to assess road accidents caused by voivodships. The analysis took account of the socio-economic differences in the voivodships, which deter-mine the unit costs of fatalities and injuries. A descriptive analysis is given to show the dynamics of changes in the years 2014-2021 in the voivodships and how different factors influenced change. The article...
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Numerical modeling of quantum dynamical processes
PublicationIn this dissertation I present a high-precision (15, 18 or 33 decimal places) C++ implementation of quantum dynamics time propagation algorithms for both time-independent and time-dependent Hamiltonian with an inhomogeneous source term. Moreover I present an extension of both algorithms for time propagation to handle arbitrary number of coupled electronic levels. I have performed a careful validation of these implementations comparing...
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Soil and groundwater contamination as a result of sewage sludge land application
PublicationThe leaching of chemical compounds (N-NO3, N-NH4, Norg, P-PO4, Ptot) and trace elements (Cd, Cu, Cr, Ni, Zn, and Pb) from sewage sludge and their migration through the soil profile was the subject of the study. The column experiments were carried out under atmospheric conditions corresponding to naturally occurring storm events - sewage sludge amended soil was irrigated with high rates of water. The column filter media used in...
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INFLUENCE OF TEMPERATURE ON THE TYRE ROLLING RESISTANCE
PublicationTemperature is a very important factor controlling rolling resistance of road vehicle tyres. There are at least three different temperatures that may be considered as important factors controlling thermal conditions of the rolling tyre. The most common measure of the thermal conditions during tyre rolling is ambient air temperature. The other two are: pavement temperature and “tyre” temperature. Tyre temperature is the most difficult...
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Typology of low developed non-metropolitan sub-regions in the European Union
PublicationThis paper shows a typology of 319 NUTS-3 sub-regions in the European Union. The selected sub-regions are non-metropolitan sub-regions, whose gross domestic product per capita in 2011 was below 75% of the EU average. The objective of this typology was to recognize diversity in the examined sub-regions as a starting point for the selection of areas for future comparative research. The typology takes into account 24 variables related...
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New kinematic systems in single-sided lapping and their influence on lap wear
PublicationPrevious studies on one-sided lapping allow to state that not only parameters of lapping elements (i.e. properties of workpiece, abrasive grains and lapping plate) impact on a lapping efficiency. Influential are also kinematics and dynamics of the process. It is crucial to control an average velocity of lapping (v), a distribution of tangential acceleration (at), a nominal pressure (p), a lapping time (t) and disposal of workpiece...
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Modification of Titanium (IV) Dioxide with Small Silver Nanoparticles: Application in Photocatalysis
PublicationThe surface of commercial TiO2 compounds (P25 and ST01) has been modified with Ag nanoparticles induced by radiolysis. On P25, the Ag nanoclusters are very small (1−2 nm) and homogeneous in size while on ST01, two populations of nanoparticles are obtained, small nanoparticles (1−2 nm) and larger ones (mean diameter 7 to 12 nm depending on the silver loading). The photocatalytic properties of Ag-modified TiO2 have been studied for...
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Ship domain applied to determining distances for collision avoidance manoeuvres in give-way situations
PublicationShip domain is often used in marine navigation and marine traffic engineering as a safety condition. The basic idea behind those applications is that an encounter of two or more ships can be considered safe if neither of ship domains is intruded by other ships. Research utilising this approach has been documented in numerous works, including publications on optimising collision avoidance manoeuvres performed to fulfil domain-based...
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Simulation of Life Raft Motions on Irregular Wave - An Analysis of Situations Leading to Raft Capsizing
PublicationSuccessful rescue action at sea is based on a. o. a correct choice of rescue means and their reliability. Operational characteristics of life-saving appliances determine their performance in a given water area. Therefore they affect duration time of rescue action and decide this way on survival time of shipwrecked persons. This paper presents impact of characteristics of circular inflatable life rafts on their dynamics in a...
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Pressure effects on the electronic structure and superconductivity of (TaNb)0.67(HfZrTi)0.33 high entropy alloy
PublicationEffects of pressure on the electronic structure, electron-phonon interaction, and superconductivity of the high entropy alloy ( TaNb ) 0.67 ( HfZrTi ) 0.33 are studied in the pressure range 0–100 GPa. The electronic structure is calculated using the Korringa-Kohn-Rostoker method with the coherent potential approximation. Effects of pressure on the lattice dynamics are simulated using the Debye-Grüneisen model and the Grüneisen...
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Numerical crash analysis of the cable barrier
PublicationSafety barriers are used to increase road safety. Their basic task is to prevent the errant vehicle from getting off the road in places which are potentially dangerous for vehicle passengers. Barriers, which are used on European roads, must fulfill the requirements of EN 1317 standards by passing appropriate crash tests. Because of their high cost, numerical simulations are increasingly used to evaluate the properties of safety...
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Is Artificial Intelligence Ready to Assess an Enterprise’s Financial Security?
PublicationThis study contributes to the literature on financial security by highlighting the relevance of the perceptions and resulting professional judgment of stakeholders. Assessing a company’s financial security using only economic indicators—as suggested in the existing literature—would be inaccurate when undertaking a comprehensive study of financial security. Specifically, indices and indicators based on financial or managerial reporting...
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Parametric Study on a Performance of a Small Counter-Rotating Wind Turbine
PublicationA small Counter-Rotating Wind Turbine (CRWT) has been proposed and its performancehas been investigated numerically. Results of a parametric study have been presented in this paper.As parameters, the axial distance between rotors and a tip speed ratio of each rotor have been selected.Performance parameters have been compared with reference to a Single Rotor Wind Turbine (SRWT).Simulations were carried out with Computational Fluids...
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Utilizing pulse dynamics for non-invasive Raman spectroscopy of blood analytes
PublicationNon-invasive measurement methods offer great benefits in the field of medical diagnostics with molecular-specific techniques such as Raman spectroscopy which is increasingly being used for quantitative measurements of tissue biochemistry in vivo. However, some important challenges still remain for label-free optical spectroscopy to be incorporated into the clinical laboratory for routine testing. In particular, non-analyte-specific...
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Modeling an Industrial Revolution: How to Manage Large-Scale, Complex IoT Ecosystems?
PublicationAdvancements around the modern digital industry gave birth to a number of closely interrelated concepts: in the age of the Internet of Things (IoT), System of Systems (SoS), Cyber-Physical Systems (CPS), Digital Twins and the fourth industrial revolution, everything revolves around the issue of designing well-understood, sound and secure complex systems while providing maximum flexibility, autonomy and dynamics. The aim of the...
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Selected problems of decision making modelling in power engineering
PublicationThe paper presents the selected problems of decision making modelling in power engineering specially investment risk evaluation methods. The proposed model can be used in the range programming the development and investing process in power engineering. Decision making problems in power engineering and the evaluation of investment effectiveness in particular are closely related to modelling which relatively accurately reflects...
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Detection and Model of Thermal Traces Left after Aggressive Behavior of Laboratory Rodents
PublicationAutomation of complex social behavior analysis of experimental animals would allow for faster, more accurate and reliable research results in many biological, pharmacological, and medical fields. However, there are behaviors that are not only difficult to detect for the computer, but also for the human observer. Here, we present an analysis of the method for identifying aggressive behavior in thermal images by detecting traces...
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Magnetically sensitive fiber probe with nitrogen-vacancy center nanodiamonds integrated in a suspended core
PublicationEfficient collection of photoluminescence arising from spin dynamics of nitrogen vacancy (NV) centers in diamond is important for practical applications involving precise magnetic field or temperature mapping. These goals may be realized by the integration of nanodiamond particles with optical fibers and volumetric doping of the particles alongside the fiber core. That approach combines the advantages of robust axial fixation of...
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Deep eutectic solvents – Ideal solution for clean air or hidden danger?
PublicationThe industrial sector is one of the fastest-growing sources of greenhouse gases, due to its excessive energy consumption to meet the rapidly growing demand for energy-intensive products. The use of deep eutectic solvents (DESs) has been studied extensively in order to cope with these harmful gases, but their usage can be an issue in respect to ecological reasons. Do deep eutectic solvents harm the atmosphere? Yes, these solvents...
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DETERMINATION OF THE AERODYNAMIC DRAG OF PNEUMATIC LIFE RAFTS AS A FACTOR FOR INCREASING THE RELIABILITY OF RESCUE OPERATIONS
PublicationEnsuring the safety of ship crews at sea is of the utmost importance. Life rafts are one of the basic components of any seagoing vessel and ensuring their stability is an important component of maritime research. This study concerns the determination of the aerodynamic drag coefficients of pneumatic life rafts in a full range of wind speed and directions. The drag coefficients are based on full-scale experimental studies and numerical...
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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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Modeling of Electrified Transportation Systems Featuring Multiple Vehicles and Complex Power Supply Layout
PublicationThe paper proposes a novel approach to modeling electrified transportation systems. The proposed solution reflects the mechanical dynamics of vehicles as well as the distribution and losses of electric supply. Moreover, energy conversion losses between the mechanical and electrical subsystems and their bilateral influences are included. Such a complete model makes it possible to replicate, e.g., the impact of voltage drops on vehicle...
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Effects of Noncontact Shoulder Tool Velocities on Friction Stir Joining of Polyamide 6 (PA6)
PublicationIn this study, the effects of the traverse and rotational velocities of the noncontact shoulder tool on the heat generation and heated flux during the friction stir joining of high-density polyamide 6 (PA6) polymer were investigated. The computational fluid dynamics (CFD) method was employed to simulate the thermomechanical phenomena during the friction stir joining (FSJ) process of PA6. A developed model was used to consider the...
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Prototype of an opto-capacitive probe for non-invasive sensing cerebrospinal fluid circulation
PublicationIn brain studies, the function of the cerebrospinal fluid (CSF) awakes growing interest, particularly related to studies of the glymphatic system in the brain, which is connected with the complex system of lymphatic vessels responsible for cleaning the tissues. The CSF is a clear, colourless liquid including water (H2O) approximately with a concentration of 99 %. In addition, it contains electrolytes, amino acids, glucose, and...
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Bacterial community succession in an Arctic lake–stream system (Brattegg Valley, SW Spitsbergen)
PublicationThe factors affecting prokaryotic and virus structure dynamics and bacterial commu-nity composition (BCC) in aquatic habitats along a ca. 1500 m of the Brattegg Valley lake–stream system (SW Spitsbergen) composed of three postglacial lakes created by Brattegg Glacier meltwater were examined. A high number of small-volume prokaryotic cells were found in the recently-formed, deep, upper,...
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Entropic Measures of Complexity of Short-Term Dynamics of Nocturnal Heartbeats in an Aging Population
PublicationTwo entropy-based approaches are investigated to study patterns describing differences in time intervals between consecutive heartbeats. The first method explores matrices arising from networks of transitions constructed following events represented by a time series. The second method considers distributions of ordinal patterns of length three, whereby patterns with repeated values are counted as different patterns. Both methods provide...
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Entropy Measures in the Assessment of Heart Rate Variability in Patients with Cardiodepressive Vasovagal Syncope
PublicationSample entropy (SampEn) was reported to be useful in the assessment of the complexity of heart rate dynamics. Permutation entropy (PermEn) is a new measure based on the concept of order and was previously shown to be accurate for short, non-stationary datasets. The aim of the present study is to assess if SampEn and PermEn obtained from baseline recordings might differentiate patients with various outcomes of the head-up tilt test...
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Detecting coupling directions with transcript mutual information: A comparative study
PublicationCausal relationships are important to understand the dynamics of coupled processes and, moreover, to influence or control the effects by acting on the causes. Among the different approaches to determine cause-effect relationships and, in particular, coupling directions in interacting random or deterministic processes, we focus in this paper on information-theoretic measures. So, we study in the theoretical part the difference between...
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Assembly of 1D Granular Structures from Sulfonated Polystyrene Microparticles
PublicationBeing able to systematically modify the electric properties of nano- and microparticles opens up new possibilities for the bottom-up fabrication of advanced materials such as the fabrication of one-dimensional (1D) colloidal and granular materials. Fabricating 1D structures from individual particles offers plenty of applications ranging from electronic sensors and photovoltaics to artificial flagella for hydrodynamic propulsion....
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A case study of odour nuisance evaluation in the context of integrated urban planning
PublicationOdour nuisance poses a serious problem in many urban areas, yet its evaluation and mitigation is often omitted in the urban planning process. By identifying its range and spatio-temporal variations, it could be taken into consideration by planners in urban development strategies and land use decisions. The aim of the study was to present the application of odour evaluation techniques in the improvement of the quality of life in...
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Shallow Water Equations as a Mathematical Model of Whitewater Course Hydrodynamics
PublicationPredicting the positions of local hydraulic phenomena, as well as accurately esti-mating the depth and velocity of the water flow are necessary to correctly config-ure a whitewater canoeing course. Currently, a laboratory and full 3D CFD model-ing are typically used in the design process to meet these needs. The article points to another possibility which can be useful at the preliminary stage of the design. The authors show that...
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Method of estimating the rolling resistance coefficient of vehicle tyre using the roller dynamometer
PublicationThe tendency in the past few years has been to introduce tyres with lower rolling resistance coefficients to the market. This paper presents a mathematical method for determining the rolling resistance coefficients variation depending on the speed. The method uses power balance which results from automobile dynamics while rolling on chassis dynamometer. The rolling resistance coefficients of tyres obtained through ‘drum test method’,...
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Effect of the Cavitation Generation Unit Structure on the Performance of an Advanced Hydrodynamic Cavitation Reactor for Process Intensifications
PublicationThe advanced rotational hydrodynamic cavitation reactors (ARHCRs) that appeared recently have shown obvious advantages compared with conventional devices in process intensifications. In ARHCRs, the cavitation generation unit (CGU) located on the rotor and stator basically determines their performance. For the first time, the present study investigated the effect of the CGU structure on the performance of a representative ARHCR...
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Numerical investigation on distribution characteristics of oxidation air in a lime slurry desulfurization system with rotary jet agitators
PublicationRotary jet agitator is an effective device for mixing, dispersing, dissolving, and suspending dispersed phases in liquid, and is particularly advantageous to the homogenization of oxygen-enriched air within the lime slurry desulfurization system. The distribution of oxygen-enriched air in agitators is vital for the process of gypsum crystallization and the homogeneous and sufficient oxygen-enriched air can promote the formation...
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Superconductivity in LiGa2Ir Heusler type compound with VEC = 16
PublicationPolycrystalline LiGa2Ir has been prepared by a solid state reaction method. A Rietveld refnement of powder x-ray difraction data confrms a previously reported Heusler-type crystal structure (space group Fm-3m, No. 225) with lattice parameter a= 6.0322(1) Å. The normal and superconducting state properties were studied by magnetic susceptibility, heat capacity, and electrical resistivity techniques. A bulk superconductivity with...
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Detection of anomalies in bee colony using transitioning state and contrastive autoencoders
PublicationHoneybees plays vital role for the environmental sustainability and overall agricultural economy. Assisting bee colonies within their proper functioning brings the attention of researchers around the world. Electronics systems and machine learning algorithms are being developed for classifying specific undesirable bee behaviors in order to alert about upcoming substantial losses. However, classifiers could be impaired when used...
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On analysis of nanocomposite conical structures
PublicationThis research examines the analysis of rotating truncated conical baskets reinforced by carbon nanotubes around the two independent axes. A time-dependent analysis is considered, and the nonlinear dynamic governing equations are extracted using the energy method. Carbon nanotubes (CNTs) reinforced the conical basket, and the structure's mechanical properties are determined based on the several distributions of carbon nanotubes....
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Laser-Induced Graphitization of Polydopamine on Titania Nanotubes
PublicationSince the discovery of laser-induced graphite/graphene, there has been a notable surge of scientific interest in advancing diverse methodologies for their synthesis and applications. This study focuses on the utilization of a pulsed Nd:YAG laser to achieve graphitization of polydopamine (PDA) deposited on the surface of titania nanotubes. The partial graphitization is corroborated through Raman and XPS spectroscopies and supported...
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A New Approach to Assess Quality of Motion in Functional Task of Upper Limb in Duchenne Muscular Dystrophy
Publication(1) Background: This study presents a new method for the motion quantitative analysis of Duchenne muscular dystrophy patients (DMD) performing functional tasks in clinical conditions. (2) Methods: An experimental study was designed to define how different levels of external mass (light and heavy) influence the performance of the upper limbs of a tested DMD and reference subject (RS) during horizontal movements (level of the waist)...
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Interval estimator for chlorine monitoring in drinking water distribution systems under uncertain system dynamics, inputs and state measurement errors
PublicationThe design of interval observer for estimation of unmeasured state variables for application to drinking water distribution systems is described in this paper. In particular, it considers the design of such observer for estimation of water quality described by free chlorine concentration. An interval observer is derived to produce robust interval bounds on the estimated water quality state variables. The stability and robustness...
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Combining Computational Fluid Dynamics with a Biokinetic Model for Predicting Ammonia and Phosphate Behavior in Aeration Tanks
PublicationThe aim of this study was to use computational fluid dynamics for predicting the behavior of reactive pollutants (ammonia and phosphate) in the aerobic zone of the bioreactor located at the Wschod wastewater treatment plant in Gdansk, Poland. The one-dimensional advection-dispersion equation was combined with simple biokinetic models incorporating the Monod-type expressions as source terms for the two pollutants. The problem was...
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Modelling of wastewater treatment plant for monitoring and control purposes by state - space wavelet networks
PublicationMost of industrial processes are nonlinear, not stationary, and dynamical with at least few different time scales in their internal dynamics and hardly measured states. A biological wastewater treatment plant falls into this category. The paper considers modelling such processes for monitorning and control purposes by using State - Space Wavelet Neural Networks (SSWN). The modelling method is illustrated based on bioreactors of...
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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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Modelling charge transfer processes in C2+ -tetrahydrofuran collision for ion-induced radiation damage in DNA building blocks
PublicationInvestigations of collision-induced processes involving carbon ions and molecules of biological interest in particular DNA building blocks, are crucial to model the effect of radiation on cells in order to improve medical treatments for cancer therapy. Using carbon ions appears to be one of the most efficient ways to increase biological effectiveness to damage cancerous cells by irradiating deep-seated tumors. Therefore, interest...
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Extracting functional groups of ALLINI to design derivatives of FDA‐approved drugs: Inhibition of HIV‐1 integrase
PublicationHIV‐1 integrase (IN) is crucial for integration of viral DNA into the host genome and a promising target in development of antiretroviral inhibitors. In this work, six new compounds were designed by linking the structures of two different class of HIV‐1 IN inhibitors (active site binders and allosteric IN inhibitors (ALLINIs)). Among newly designed compounds, INRAT10b was found most potent HIV‐1 IN inhibitor considering different...
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Multi-fidelity aerodynamic design trade-off exploration using point-by-point Pareto set identification
PublicationAerodynamic design is inherently a multi-objective optimization (MOO) problem. Determining the best possible trade-offs between conflicting aerodynamic objectives can be computationally challenging when carried out directly at the level of high-fidelity computational fluid dynamics simulations. This paper presents a computationally cheap methodology for exploration of aerodynamic design trade-offs. In particular, point-by-point...
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Chosen aspects of muscle biomechanics
PublicationConsidering a striated skeletal muscle as a different properties mechanical system, one can understand series of important phenomena happening in a real muscle phenomenon of muscle: 1) force delivery to skeletal apparatus through tendons; 2) changing of exerted muscle belly mass distribution with regards to skeletal apparatus; 3) beginning drop of muscle force. A disregard of first phenomenon causes an impossibility to explain...
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Identification of Emotional States Using Phantom Miro M310 Camera
PublicationThe purpose of this paper is to present the possibilities associated with the use of remote sensing methods in identifying human emotional states, and to present the results of the research conducted by the authors in this field. The studies presented involved the use of advanced image analysis to identify areas on the human face that change their activity along with emotional expression. Most of the research carried out in laboratories...
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Quantum structure in competing lizard communities
PublicationAlmost two decades of research on applications of the mathematical formalism of quantum theory as a modeling tool in domains different from the micro-world has given rise to many successful applications in situations related to human behavior and thought, more specifically in cognitive processes of decision-making and the ways concepts are combined into sentences. In this article, we extend this approach to animal behavior, showing...
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Communication: Inside the water wheel: Intrinsic differences between hydrated tetraphenylphosphonium and tetraphenylborate ions
PublicationTetraphenylphosphonium tetraphenylborate (TPTB) is a common reference electrolyte in physical chemistry of solutions allowing for a convenient partitioning of thermodynamic properties into single-ion contributions. Here, we compute on the basis of ab initio molecular dynamics simulations the infrared (IR) spectra for hydrated constituent ions of the TPTB assumption. Using spectral decomposition techniques, we extract important...
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Network oscillations modulate interictal epileptiform spike rate during human memory
PublicationEleven patients being evaluated with intracranial electroencephalography for medically resistant temporal lobe epilepsy participated in a visual recognition memory task. Interictal epileptiform spikes were manually marked and their rate of occurrence compared between baseline and three 2 s periods spanning a 6 s viewing period. During successful, but not unsuccessful, encoding of the images there was a significant reduction in...
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Why do G-quadruplexes dimerize through the 5’-ends? Driving forces for G4 DNA dimerization examined in atomic detail
PublicationG-quadruplexes (G4) are secondary structures formed by guanine-rich nucleic acid sequences and shown to exist in living cells where they participate in regulation of gene expression and chromosome maintenance. G-quadruplexes with solvent-exposed guanine tetrads show the tendency to associate together through cofacial stacking, which may be important for packaging of G4-forming sequences and allows for the design of higher-order...
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The experimental identification of the dynamic coefficients of two hydrodynamic journal bearings operating at constant rotational speed and under nonlinear conditions.
PublicationHydrodynamic bearings are commonly used in ship propulsion systems. Typically, they are calculated using numerical or experimental methods. This paper presents an experimental study through which it has been possible to estimate 24 dynamic coefficients of two hydrodynamic slide bearings operating under nonlinear conditions. During the investigation, bearing mass coefficients are identified by means of a newly developed algorithm....
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The Product of Matrix Metalloproteinase Cleavage of Doxorubicin Conjugate for Anticancer Drug Delivery: Calorimetric, Spectroscopic, and Molecular Dynamics Studies on Peptide–Doxorubicin Binding to DNA
PublicationMatrix metalloproteinases (MMPs) are extracellular matrix degradation factors, promoting cancer progression. Hence, they could provide an enzyme-assisted delivery of doxorubicin (DOX) in cancer treatment. In the current study, the intercalation process of DOX and tetrapeptide-DOX, the product of the MMPs' cleavage of carrier-linked DOX, into dsDNA was investigated using stationary and time-resolved fluorescence spectroscopy, UV-Vis...
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PRINCIPLES OF ARTIFICIAL INTELLIGENCE APPLICATION IN CONTROL OF THE ENTERPRISE
PublicationThe implementation of the tasks of evaluating historical financial information, the control or audit of business activities are based primarily on professional judgments about the object of study of a professional accountant or auditor. Their findings are drawn on the basis of the study of documents, the use of audit evidence, risk assessment, etc. There is always a probability (and rather high) that professional judgment will...
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Evaluation of respiration capacity of VF in hybrid constructed wetland systems.
PublicationThree VF-beds operating in hybrid constructed wetlands in configuration HF-VF-HF were analysed. These hybrid constructed wetlands provide the II stage biological treatment. They are located in Pommerania voivodship, in Sarbsk, Wiklino and Wieszyno, and their capacities are 29.5, 14.2 and 21.6 m3/d, respectively. The article focuses on performance and operation of VF-CW plants during one year. Based on removal of organic matter...
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Application of the ISE Optimized Proportional Control of the Wave Maker in a Towing Tank
PublicationThis paper presents the improvement of the wave maker control system. The wave maker is a facility widely used in hydromechanics laboratories to generate waves in towing tanks. It is equipped with an electrohydraulic drive and an actuator submerged into water. The waves are generated to model the environmental conditions for physical experiments, performed on reduced-scale models of maritime objects. The physical experiments allow...
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Enhanced susceptibility of SARS-CoV-2 spike RBD protein assay targeted by cellular receptors ACE2 and CD147: Multivariate data analysis of multisine impedimetric response
PublicationSevere acute respiratory syndrome coronavirus 2 (SARS-CoV-2) enters the cells through the binding of spike protein to the host cell surface-expressing angiotensin-converting enzyme 2 (ACE2) or by endocytosis mediated by extracellular matrix metalloproteinase inducer (CD147). We present extended statistical studies of the multisine dynamic electrochemical impedance spectroscopy (DEIS) revealing interactions between Spike RBD and...
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Non-ergodic fragmentation upon collision-induced activation of cysteine–water cluster cations
PublicationCysteine–water cluster cations Cys(H2O)3,6 + and Cys(H2O)3,6H+ are assembled in He droplets and probed by tandem mass spectrometry with collision-induced activation. Benchmark experimental data for this biologically important system are complemented with theory to elucidate the details of the collisioninduced activation process. Experimental energy thresholds for successive release of water are compared to water dissociation energies...
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Landscape as a Potential Key Concept in Urban Environmental Planning: The Case of Poland
PublicationRapid urban development increases the consumption of materials, energy, and water, resulting in an overproduction of waste and emissions. These cause many environmental threats, such as ozone layer depletion and rain acidification, leading to climate change. Therefore, the question arises on how to improve the effectiveness of tools that strengthen environmental protection. This discursive article presents an approach stressing...
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Encapsulation of an anticancer drug Isatin inside a host nano-vehicle SWCNT: a molecular dynamics simulation
PublicationThe use of carbon nanotubes as anticancer drug delivery cargo systems is a promising modality as they are able to perforate cellular membranes and transport the carried therapeutic molecules into the cellular components. Our work describes the encapsulation process of a common anticancer drug, Isatin (1H-indole-2,3-dione) as a guest molecule, in a capped single-walled carbon nanotube (SWCNT) host with chirality of (10,10). The...
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Modelling Long‐Term Transition from Coal‐Reliant to Low‐Emission Power Grid and District Heating Systems in Poland
PublicationEnergy systems require technological changes towards climate neutrality. In Poland, where the power system is dominated by outdated coal-fired power plants, efforts to minimize the environmental impact are associated with high costs. Therefore, optimal paths for the development of the energy sector should be sought in order to achieve ambitious long-term strategic goals, while minimizing the negative impact on the consumers’ home...
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Temperature Evolution, Material Flow, and Resulting Mechanical Properties as a Function of Tool Geometry during Friction Stir Welding of AA6082
PublicationThe friction stir welding process was simulated for joining AA6082 aluminum alloy with the use of the computational fluid dynamics method. Two different tool geometries were used—a tapered cylindrical pin (simple pin) and a hexagonal pin with grooves (complex pin). The analysis of the simulations performed was discussed in terms of temperature evolution during the process, total heat input, residual stresses and material flow....
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Discrete identification of continuous non-linear and non-stationary dynamical systems that is insensitive to noise correlation and measurement outliers
PublicationThe paper uses specific parameter estimation methods to identify the coefficients of continuous-time models represented by linear and non-linear ordinary differential equations. The necessary approximation of such systems in discrete time in the form of utility models is achieved by the use of properly tuned `integrating filters' of the FIR type. The resulting discrete-time descriptions retain the original continuous parameterization...
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A novel one-variable first-order shear deformation theory for biaxial buckling of a size-dependent plate based on Eringen’s nonlocal differential law
PublicationPurpose – This paper aims to present a new one-variable first-order shear deformation theory (OVFSDT) using nonlocal elasticity concepts for buckling of graphene sheets. Design/methodology/approach – The FSDT had errors in its assumptions owing to the assumption of constant shear stress distribution along the thickness of the plate, even though by using the shear correction factor (SCF), it has been slightly corrected, the errors...
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Application of unmanned USV surface and AUV underwater maritime platforms for the monitoring of offshore structures at sea
PublicationThe operation of offshore structures at sea requires the implementation of advanced systems for their permanent monitoring. There is a set of novel technologies that could be implemented to deliver a higher level of effective and safe operation of these systems. A possible novel solution may be the application of a new maritime unmanned (USV) surface and underwater vehicles/platforms (AUV). Application of such vehicles/platforms...
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Memetic approach for multi-objective overtime planning in software engineering projects
PublicationSoftware projects often suffer from unplanned overtime due to uncertainty and risk incurred due to changing requirement and attempt to meet up with time-to-market of the software product. This causes stress to developers and can result in poor quality. This paper presents a memetic algorithmic approach for solving the overtime-planning problem in software development projects. The problem is formulated as a three-objective optimization...
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Circular saw vibrations or dynamics of the spindle
PublicationSawing of wood with circular saws is a typical example of cutting with multi-blade tools. In that kind of cutting, theposition accuracy of following tool blades is a crucial factor which affects the cutting process and machining final effects.Position tooth errors may cause deterioration in cutting conditions, changes in loads of individual teeth and the tool as a whole,and also a decrease in accuracy and surface quality after...
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Long range molecular dynamics study of interactions of the eukaryotic glucosamine-6-phosphate synthase with fructose-6-phosphate and UDP-GlcNAc
PublicationGlucosamine-6-phosphate synthase (EC 2.6.1.16) is responsible for catalysis of the first and practically irreversible step in hexosamine metabolism. The final product of this pathway, uridine 5 diphospho Nacetyl- d-glucosamine (UDP-GlcNAc), is an essential substrate for assembly of bacterial and fungal cell walls. Moreover, the enzyme is involved in phenomenon of hexosamine induced insulin resistance in type II diabetes, which...
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The Urban Mentoring as a New Method of Participatory Urban Planning in Poland
PublicationTwenty-five years after the return of democracy and the beginning of basing the country's economy on neoliberal developmental paradigm, Poland adopted the regulations regarding management of urban policy, which had been wait for over a decade (accession to the EU). The National Urban Policy as well as the Act on revitalization have defined, in a modern manner, the field of cooperation between the local government, the administration...
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Dynamic coloring of graphs
PublicationDynamics is an inherent feature of many real life systems so it is natural to define and investigate the properties of models that reflect their dynamic nature. Dynamic graph colorings can be naturally applied in system modeling, e.g. for scheduling threads of parallel programs, time sharing in wireless networks, session scheduling in high-speed LAN's, channel assignment in WDM optical networks as well as traffic scheduling. In...
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Algorithms and Tools for Intelligent Control of Critical Infrastructure Systems
PublicationCritical Infrastructure Systems (CIS) are spatially distributed and of a network structure. The dynamics are nonlinear, uncertain and with several time scales. There is a variety of different objectives to be reliably met under a wide range of operational conditions. The operational conditions are influenced by the disturbance inputs, operating ranges of the CIS, faults in the sensors and actuators and abnormalities occurring in...
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Multi-fidelity robust aerodynamic design optimization under mixed uncertainty
PublicationThe objective of this paper is to present a robust optimization algorithm for computationally efficient airfoil design under mixed (inherent and epistemic) uncertainty using a multi-fidelity approach. This algorithm exploits stochastic expansions derived from the Non-Intrusive Polynomial Chaos (NIPC) technique to create surrogate models utilized in the optimization process. A combined NIPC expansion approach is used, where both...
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Intercalation complex of imidazoacridinone C-1311, a potential anticancer drug, with DNA helix d(CGATCG)2: stereostructural studies by 2D NMR spectroscopy.
PublicationImidazoacridinone C-1311 (Symadex®) is a powerful antitumor agent, which successfully made its way through the Phase I clinical trials and has been recommended for Phase II few a years ago. It has been shown experimentally that during the initial stage of its action C-1311 forms a relatively stable intercalation complex with DNA, yet it has shown no base-sequence specificity while binding to DNA. In this paper, the d(CGATCG)2:C-1311...
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Influence and development of new kinematic systems in flat surface lapping
PublicationThe face grinding and lapping technology is widely used in the field of the precise and ultraprecise manufacturing. It has become an indispensable technology in the manufacture of many parts. An absence of material restrictions allows machining both metal and non-metallic materials, including technical ceramics [1]. Nowadays there are mainly two kinematic systems in lapping machines [2]. The machining plane-parallel surfaces is...
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RDF dataset profiling - a survey of features, methods, vocabularies and applications
PublicationThe Web of Data, and in particular Linked Data, has seen tremendous growth over the past years. However, reuse and take-up of these rich data sources is often limited and focused on a few well-known and established RDF datasets. This can be partially attributed to the lack of reliable and up-to-date information about the characteristics of available datasets. While RDF datasets vary heavily with respect to the features related...
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Dominant Pathways of Adenosyl Radical-Induced DNA Damage Revealed by QM/MM Metadynamics
PublicationBrominated nucleobases sensitize double stranded DNA to hydrated electrons, one of the dominant genotoxic species produced in hypoxic cancer cells during radiotherapy. Such radiosensitizers can therefore be administered locally to enhance treatment efficiency within the solid tumor while protecting the neighboring tissue. When a solvated electron attaches to 8-bromoadenosine, a potential sensitizer, the dissociation of bromide...
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Technological Capability and Absorptive Capacity Dynamics through Cluster Organizations, In: Sekliuckienė J., Susnienė R. (Eds). AIB-CEE 2019. Book of abstracts (pp. 127), 6th Academy of International Business Central Eastern European (AIB-CEE) chapter annual conference: „International business in the dynamic environment: changes in digitalization, innovation and entrepreneurship”, Kaunas University of Technology, Lithuania, September 25-27 (eISBN 9786090216378)
PublicationThe purpose of the paper is to portrait how members of cluster organizations (COs) perceive the role of clusters in enabling them accumulation of technological capability significant for their innovation. The authors report the findings from the qualitative study based on analysis of four COs from the metal and the highly internationalized ICT industry that concerns the role of knowledge and other cluster benefits in technological...
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Fast Multi-Objective Aerodynamic Optimization Using Sequential Domain Patching and Multifidelity Models
PublicationExploration of design tradeoffs for aerodynamic surfaces requires solving of multi-objective optimization (MOO) problems. The major bottleneck here is the time-consuming evaluations of the computational fluid dynamics (CFD) model used to capture the nonlinear physics involved in designing aerodynamic surfaces. This, in conjunction with a large number of simulations necessary to yield a set of designs representing the best possible...
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Interactions of N-alkyl-N-methylmorpholinium based ionic liquids with acetonitrile studied by density and velocity of sound measurements and molecular dynamics simulations
PublicationMorpholinium-based ionic liquids (ILs) and their mixtures with polar co-solvents are an interesting class of emerging electrolytes in electrochemistry that is relatively poorly studied. In this work, densities and sound velocities of four ILs, N-ethyl-N-methylmorpholinium tetrafluoroborate, N-butyl-N-methylmorpholinium tetrafluoroborate, N-octyl-N-methylmorpho-linium tetrafluoroborate and N-decyl-N-methylmorpholinium tetrafluoroborate...
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PTD4 Peptide Increases Neural Viability in an In Vitro Model of Acute Ischemic Stroke
PublicationIschemic stroke is a disturbance in cerebral blood flow caused by brain tissue ischemia and hypoxia. We optimized a multifactorial in vitro model of acute ischemic stroke using rat primary neural cultures. This model was exploited to investigate the pro-viable activity of cell-penetrating peptides: arginine-rich Tat(49–57)-NH2 (R49KKRRQRRR57-amide) and its less basic analogue, PTD4 (Y47ARAAARQARA57-amide). Our model included glucose...