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Search results for: DRUG DELIVERY, HYDROXYLATION, CARBON NANOTUBES, MOLECULAR DYNAMIC SIMULATION, ENCAPSULATION, ANTIMICROBIAL PEPTIDE
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Low-Molecular-Weight Aldehyde Inhibitors of Cathepsin G
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The consideration to the dynamic systems parameter identification
PublicationIn this paper, a concept for continuous-time dynamic systems parameter identification using modulating function approach is presented. It refers to linear as well as selected non-linear systems. It shows the possibility of direct application without converting differential equation. In particular cases direct application can decrease the amount of computation in non-linear system identification, which generally requires Fourier...
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Dynamic mechanical properties and flexing fatigue resistance of tire sidewall rubber as function of waste tire rubber reclaiming degree
PublicationA stepwise downsizing method of gel particles in reclaimed rubber to a micro-nano scale and its excellent dynamic performance in tire sidewall were introduced by this work. The results showed that the size of gel particles decreased from several micrometers to micro-nanometers with the increase of reclaiming degree, accompanied by reduced molecular weight and widened molecular weight distribution of sol fraction. The addition of...
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The possibility to use multi-walled carbon nanotubes as a sorbent for dispersive solid phase extraction of selected pharmaceuticals and their metabolites: Effect of extraction condition
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Adsorption of anionic dye Direct Red 23 onto magnetic multi-walled carbon nanotubes-Fe3C nanocomposite: Kinetics, equilibrium and thermodynamics
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Optimization of Hydrogen - Evolving Photochemical Molecular Devices
PublicationA molecular photocatalyst consisting of a RuII photocenter, a tetrapyridophenazine bridging ligand, and a PtX2 (X=Cl or I) moiety as the catalytic center functions as a stable system for light-driven hydrogen production. The catalytic activity of this photochemical molecular device (PMD) is significantly enhanced by exchanging the terminal chlorides at the Pt center for iodide ligands. Ultrafast transient absorption spectroscopy...
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Analysis of data fusion algorithms for the vessel with the dynamic positioning system
PublicationThe dynamic positioning (DP) system on the vessel is operated to control the position and heading of the vessel with the use of propellers and thrusters installed on the board. On DP vessels redundant measurement systems of position, heading and the magnitude and direction of environmental forces are required for safety at sea. In this case, a fusion of data is needed from individual measurement devices. The article proposes a...
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Coarse-grained simulation - an efficient approach for studying motions of large proteins
PublicationOne of the most important challenges in performing Molecular Dynamics (MD) simulations of large protein complexes is to accommodate the model accuracy and the simulation timescale. Hitherto, for the most relevant dynamics of protein aggregates in an explicit aqueous environment, the timescale reachable for the all-atoms simulations is of hundreds of nanoseconds. This range is four to six orders of magnitude smaller than processes...
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Antimicrobial activity of Potentilla species
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Carbon dioxide sequestration during shale gas recovery
PublicationThis paper presents literature on theoretical and practical aspects of gas production from shale using carbon dioxide fracturing. Development of technical and environmental aspects of carbon dioxide fracturing technologies is also considered. Patents applicable to carbon dioxide fracturing are reviewed. There were also conducted researches to evaluate possibility of carbon dioxide sequestration in shale gas reservoirs.
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Anodic titania nanotubes decorated with gold nanoparticles produced by laser-induced dewetting of thin metallic films
PublicationHerein, we combine titania layers with gold species in a laser-supported process and report a substantial change of properties of the resulting heterostructures depending on the major processing parameters. Electrodes were fabricated via an anodisation process complemented with calcination to ensure a crystalline phase, and followed by magnetron sputtering of metallic films. The obtained TiO2 nanotubes with deposited thin (5, 10...
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Synthesis, Chemical Characterization and Multiscale Biological Evaluation of a dimericcRGD Peptide for Targeted Imaging of αVβ3 Integrin Activity
PublicationCyclic peptides containing the Arg-Gly-Asp (RGD) sequence have been shown to specifically bind the angiogenesis biomarker α V β3 integrin. We report the synthesis, chemical characterization, and biological evaluation of two novel dimeric cyclic RGD-based molecular probes for the targeted imaging of α V β3 activity (a radiolabeled version, 64Cu-NOTA-PEG4-cRGD2, for PET imaging, and a fluorescent version, FITC-PEG4-cRGD2, for in...
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Spectacular Oxygen Evolution Reaction Enhancement through Laser Processing of the Nickel‐Decorated Titania Nanotubes
PublicationThe selective, laser‐induced modification of the nickel‐decorated titania nanotubes provides remarkable enhancement toward oxygen evolution reaction. Particularly, the irradiation of the laterally spaced crystalline TiO2 nanotubes, results in the formation of the tight closure over irradiated end, preserving their hollow interior. The shape of the absorbance spectra is modulated along with applied energy, and the new absorption...
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Spectacular Oxygen Evolution Reaction Enhancement Through Laser Processing of the Nickel-Decorated Titania Nanotubes
PublicationThe selective, laser-induced modification of the nickel-decorated titania nanotubes provides remarkable enhancement toward oxygen evolution reaction. Particularly, the irradiation of the laterally spaced crystalline TiO2 nanotubes, results in the formation of the tight closure over irradiated end, preserving their hollow interior. The shape of the absorbance spectra is modulated along with applied energy, and the new absorption...
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Molecular Targets for Anticandidal Chemotherapy
PublicationA relatively small number of anticandidal chemotherapeutics used in clinical practice is at least in part consequence of a limited number of their molecular targets: ergosterol in the membrane, lanosterol demethylase, b(1!3) glucan synthase, and DNA/RNA biosynthesis. Much more potential novel targets have been revealed by the comparative genomic studies identifying essential genes unique for Candida albicans or resulted from recognition...
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Simulation of the switched reluctance drive system
PublicationSwitched reluctance motors (SRM), unlike other types of motors, for their application require a control system and the supply from a power electronic converter. A method of modelling and mathematical model of an SRM in a switched reluctance drive (SRD) system is presented in the paper. Modelling is based on Lagrange's energy method. Coefficients of the Lagrange's equation have been calculated using the finite element method (FEM)....
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Influence of a lipid bilayer on the conformational behavior of amphotericin B derivatives - A molecular dynamics study.
PublicationAmphotericin B (AmB) is an effective but very toxic antifungal antibiotic. In our laboratory a series of AmB derivatives of improved selectivity of action was synthesized and tested. To understand molecular basis of this improvement, comparative conformational studies of amphotericin B and its two more selectivederivatives were carried out in an aqueous solution and in a lipid membrane. These molecular simulation studies revealed...
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Changes of Conformation in Albumin with Temperature by Molecular Dynamics Simulations
PublicationThis work presents the analysis of the conformation of albumin in the temperature range of 300K – 312K, i.e., in the physiological range. Using molecular dynamics simulations, we calculate values of the backbone and dihedral angles for this molecule. We analyze the global dynamic properties of albumin treated as a chain. In this range of temperature, we study parameters of the molecule and the conformational entropy derived from...
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Development of a simulation model of the activities of a transport and forwarding enterprise in the organization of international road cargo transportation
PublicationThe object of this study is the process of planning the work of a transport and forwarding company when serving different categories of customers who need organizational support for the delivery of goods by road transport in international traffic. The solved problem is due to the need to devise recommendations for organizing the work of forwarders when interacting with customers of transport and forwarding services that export...
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QSAR Analysis of Selected Antimicrobial Structures Belonging to Nitro-derivatives of Heterocyclic Compounds
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Carbon dioxide fracturing technologies for shale gas recovery
PublicationThis paper presents literature survey on the theoretical and practical aspects of gas production from shale using carbon dioxide fracturing. Development of technical and environmental aspects of carbon dioxide fracturing technologies are also considered. Patents applicable to carbon dioxide fracturing are reviewed.
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Efficient parallel implementation of crowd simulation using a hybrid CPU+GPU high performance computing system
PublicationIn the paper we present a modern efficient parallel OpenMP+CUDA implementation of crowd simulation for hybrid CPU+GPU systems and demonstrate its higher performance over CPU-only and GPU-only implementations for several problem sizes including 10 000, 50 000, 100 000, 500 000 and 1 000 000 agents. We show how performance varies for various tile sizes and what CPU–GPU load balancing settings shall be preferred for various domain...
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Antimicrobial and Antiproliferative Coatings for Stents in Veterinary Medicine—State of the Art and Perspectives
PublicationMicrobial colonization in veterinary stents poses a significant and concerning issue in veterinary medicine. Over time, these pathogens, particularly bacteria, can colonize the stent surfaces, leading to various complications. Two weeks following the stent insertion procedure, the colonization becomes observable, with the aggressiveness of bacterial growth directly correlating with the duration of stent placement. Such microbial...
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Cancer stem cells and escape from drug-induced premature senescence in human lung tumor cells: implications for drug resistance and in vitro drug screening models
PublicationBadania z użyciem modelu komórek nowotworu płuc A549 wykazały, że komórki te po traktowaniu lekami uszkadzającymi DNA zatrzymują proliferację i wchodzą w stan starzenia komórkowego. Jednak post-inkubacja tych komórek prowadzi do powrotu do stanu proliferacji małej frakcji komórek. Wykazaliśy, że frakcja ta związana jest z obecnością komórek pierwotnych nowotworu w populacji komórek A549. Powrót do stanu proliferacji komóek A549...
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The surface photoconductivity in molecular layers
PublicationW pracy przedstawiono rezultaty analizy fotoprądów powierzchniowych w cienkich warstwach tetracenu i pentacenu. W szczególności badano wpływ obecności defektów strukturalnych w warstwach na charakterystyki fotoprądów i transport nośników ładunku.
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Polymer biodegradable coatings as active substance release systems for urological applications
PublicationCatheter-associated urinary tract infections are the result of catheterization of the bladder. The risk of infection is directly proportional to the length of the bladder catheterization. Bacteria cells have the ability to adhere and create the biofilm on the surface of catheter materials. Bacteria’s biofilm is an extremely beneficial environment of existence for microorganisms. Microorganisms that are an integral part of the biofilm...
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Structure of liquid gold from tight-binding driven molecular-dynamics
PublicationPraca przedstawia wyniki symulacji ciekłego złota w nadkomórce periodycznej przy użyciu stworzonego przez autorów programu komputerowego, za pomocą połączonych metod dynamiki molekularnej (MD) i ciasnego wiązania (TB). Omówiono strukturę tak symulowanej cieczy, porównując ją z dostępnymi danymi doświadczalnymi oraz wynikami innych symulacji, pod kątem radialnej i kątowej funkcji rozkładu i elektronowej gęstości stanów.A tight-binding...
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Development of Microstructured Carbon Coatings by Substrate-Catalytic CVD
PublicationCarbon nanostructured films were synthesized by chemical vapor deposition (CVD) on H18 stainless steel (AISI 440C) sheets with an H2/CH4/N2 gas mixture at various substrate temperatures. During the synthesis, the iron and chromium oxide layer was formed between the steel and carbonaceous layer. The carbon films exhibited wall-like and spherical morphologies and structures, as characterized by scanning electron microscopy and Raman...
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GENERAL DYNAMIC PROJECTING OF MAXWELL EQUATIONS
PublicationA complete – system of Maxwell equations is splitting into independent subsystems by means of a special dynamic projecting technique. The technique relies upon a direct link between field components that determine correspondent subspaces. The explicit form of links and corresponding subspace evolution equations are obtained in conditions of certain symmetry, it is illustrated by examples of spherical and quasi-one-dimensional waves.
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Transmission protocol simulation framework for the resource-constrained sensor network
PublicationIn this paper the simulation framework for simulation of the sensor network protocol is presented. The framework enables the simultaneous development of the sensor network software and the protocol for the wireless data transmission. The advantage of using the framework is the convergence of the simulation with the real software, because the same software is used in real sensor network nodes and in the simulation framework. The...
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Antimicrobial resistance of Pseudomonas spp. isolated from wastewater and wastewater-impacted marine coastal zone
PublicationIn this study, species distribution and antimicrobial susceptibility of cultivated Pseudomonas spp. were studied in influent (INF), effluent (EFF), and marine outfall (MOut) of wastewater treatment plant (WWTP). The susceptibility was tested against 8 antimicrobial classes, active against Pseudomonas spp.: aminoglycosides, carbapenems, broad-spectrum cephalosporins from the 3rd and 4th generation, extended-spectrum penicillins,...
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Homoisocitrate dehydrogenase from Candida albicans: properties, inhibition, and targeting by an antifungal pro-drug
PublicationThe LYS12 gene from Candida albicans, coding for homoisocitrate dehydrogenase was cloned and expressed as a His-tagged protein in Escherichia coli. The purified gene product catalyzes the Mg2+- and K+-dependent oxidative decarboxylation of homoisocitrate to alpha-ketoadipate. The recombinant enzyme demonstrates strict specificity for homoisocitrate. SDS-PAGE of CaHIcDH revealed its molecular mass of 42.6±1 kDa, while in size-exclusion...
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Erratum to “Molecular simulation study of cooperativity in hydrophobic association: clusters of four hydrophobic particles” [Biophys. Chem. 105 (2003) 339–359]
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Neural modelling of dynamic systems with time delays based on an adjusted NEAT algorithm
PublicationA problem related to the development of an algorithm designed to find an architecture of artificial neural network used for black-box modelling of dynamic systems with time delays has been addressed in this paper. The proposed algorithm is based on a well-known NeuroEvolution of Augmenting Topologies (NEAT) algorithm. The NEAT algorithm has been adjusted by allowing additional connections within an artificial neural network and...
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Nanosize effect of clay mineral nanoparticles on the drug diffusion processes in polyurethane nanocomposite hydrogels
PublicationStudies of swelling and release of naproxen sodium (NAP) solution by polyurethane nanocomposite hydrogels containing Cloisite® 30B (organically modified montmorillonite (OMMT)) have been performed. Polyurethane nanocomposite hydrogels are hybrid, nontoxic biomaterials with unique swelling and release properties in comparison with unmodified hydrogels. These features enable to use nanocomposite hydrogels as a modern wound dressing....
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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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Developing competences of IT project managers using simulation games
PublicationProject Management is a domain in which methodological approach is developing very rapidly. Project managers are required to present knowledge of the various methods of project management and apply them to the management of specific projects. It means that project managers must constantly develop their competence, mainly based on good practices from different formal methods of project management. The purpose of this article is...
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Dynamic F-free Coloring of Graphs
PublicationA problem of graph F-free coloring consists in partitioning the vertex set of a graph such that none of the resulting sets induces a graph containing a fixed graph F as an induced subgraph. In this paper we consider dynamic F-free coloring in which, similarly as in online coloring, the graph to be colored is not known in advance; it is gradually revealed to the coloring algorithm that has to color each vertex upon request as well...
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Molecular Design Using Selected Concentration Effects in Optically Activated Fluorescent Matrices
PublicationMolecular physics plays a pivotal role in various fields, including medicine, pharmaceuticals, and broader industrial applications. This study aims to enhance the methods for producing specific optically active materials with distinct spectroscopic properties at the molecular level, which are crucial for these sectors, while prioritizing human safety in both production and application. Forensic science, a significant socio-economic...
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Numerical simulation of laminate composite specimens failure
PublicationThis work presents some numerical results concerning simulation of failure of laminate composite specimens. In the article two tests to determine ultimate strength in an orthotropic layer, are considered: tension (TT1) and compression (TC1) test. The outcome is compared with experimental data provided by [9,10].
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Ordered titania nanotubes layer selectively annealed by laser beam for high contrast electrochromic switching
PublicationThe phase conversion from amorphous into crystalline one in the selected area of as-anodized titania nanotubes was achieved via laser treatment. The optimized processing parameters enable fast, one-minute crystallization of titania within an area limited by a shadow mask and without any morphology damage of ordered TiO2 tubular film. The laser annealed titania nanotubes could be easily overgrown by a conducting polymer without...
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Image simulation and annotation for color blinded
PublicationIn this paper methods for image simulation as seen by a color blinded and a method for constructing images of perceived color difference are presented. The work is also focused on the interactive color description of an image contents. As a result, the individuals having problems with color discrimination can identify colors in an image.W artykule prezentowane są metody symulacji kolorów w obrazach postrzeganych przez osoby ze...
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Exposure to non-opioid analgesics during pregnancy and the risk of adverse drug reactions
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Towards Scalable Simulation of Federated Learning
PublicationFederated learning (FL) allows to train models on decentralized data while maintaining data privacy, which unlocks the availability of large and diverse datasets for many practical applications. The ongoing development of aggregation algorithms, distribution architectures and software implementations aims for enabling federated setups employing thousands of distributed devices, selected from millions. Since the availability of...
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Simulation model of IPMSM drive with rotor position estimator
PublicationThe paper presents a simulation model of electric drive consisting of: IPMSM motor, inverter and digital controller. The model was designed in Mathlab/Simulink. By modelling of the controller its discrete operation was taken into account in order to simulate precisely a specific sensorless control algorithm. A method for estimation of angular rotor position was proposed. Its mathematical algorithm was explained and errors were...
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Dynamic effect of the vehicle passing under lightweight footbridge.
PublicationThe paper describes a numerical study of dynamic response of cable-stayed steel footbridge for a big lorry passing underneath. The footbridge is an existing object crossing Wolska street in Warsaw. The structural model of footbridge was verified by dynamic test loading. A numerical study of a vehicle passing under footbridge is presented. 2D and 3D incompressible flow fields are modeled using sliding mesh in transient CFD computation....
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Visual perception of vowels from static and dynamic cues
PublicationThe purpose of the study was to analyse human identification of Polish vowels from static and dynamic durationally slowed visual cues. A total of 152 participants identified 6 Polish vowels produced by 4 speakers from static (still images) and dynamic (videos) cues. The results show that 59% of static vowels and 63% of dynamic vowels were successfully identified. There was a strong confusion between vowels within front, central,...
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Fabrication and properties of electrode material composed of ordered titania nanotubes and pEDOT:PSS
PublicationWe report on the two-stage preparation method of electrode material composed of titania nanotubes and poly(3,4-ethylenedioxythiopene):poly(2-styrenesulphonate) conductive polymer (pEDOT:PSS). Initially, titania nanotube arrays were produced by the anodization process of Ti substrate. Next, the polymer was potentiostatically deposited onto the thermally annealed nanotube arrays from the electrolyte containing monomer and counter...
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Generating optimal paths in dynamic environments using RiverFormation Dynamics algorithm
PublicationThe paper presents a comparison of four optimisation algorithms implemented for the purpose of finding the shortest path in static and dynamic environments with obstacles. Two classical graph algorithms –the Dijkstra complete algorithm and A* heuristic algorithm – were compared with metaheuristic River Formation Dynamics swarm algorithm and its newly introduced modified version. Moreover, another swarm algorithm has been compared...
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Extraction and evaluation of gas-flow-dependent features from dynamic measurements of gas sensors array
PublicationGas analyzers based on gas sensors are the devices which enable recognition of various kinds of volatile compounds. They have continuously been developed and investigated for over three decades, however there are still limitations which slow down the implementation of those devices in many applications. For example, the main drawbacks are the lack of selectivity, sensitivity...