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Search results for: DRUG DELIVERY, HYDROXYLATION, CARBON NANOTUBES, MOLECULAR DYNAMIC SIMULATION, ENCAPSULATION, ANTIMICROBIAL PEPTIDE
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A Systematic and Comparative Study of Binary Metal Catalysts for Carbon Nanotube Fabrication Using CVD and Laser Evaporation
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Antimicrobial properties of chitosan solutions, chitosan films and gelatin-chitosan films
PublicationThe antimicrobial properties of chitosan solutions and films against selected bacteria and the effect of chitosan incorporation into gelatin films were studied. The bactericidal effect of chitosan solutions increased with time and temperature of sample incubation. Two psychrotrophic strains Pseudomonas fluorescens and Listeria innocua were more sensitive to chitosan than mesophilic strains Escherichia coli and Staphylococcus aureus....
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Longitudinal drug synergy assessment using convolutional neural network image-decoding of glioblastoma single-spheroid cultures
PublicationAbstract Background In recent years, drug combinations have become increasingly popular to improve therapeutic outcomes in various diseases, including difficult to cure cancers such as the brain cancer glioblastoma. Assessing the interaction between drugs over time is critical for predicting drug combination effectiveness and minimizing the risk of therapy resistance. However, as viability readouts of drug combination experiments...
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Pre‐exascale HPC approaches for molecular dynamics simulations. Covid‐19 research: A use case
PublicationExascale computing has been a dream for ages and is close to becoming a reality that will impact how molecular simulations are being performed, as well as the quantity and quality of the information derived for them. We review how the biomolecular simulations field is anticipating these new architectures, making emphasis on recent work from groups in the BioExcel Center of Excellence for High Performance Computing. We exemplified...
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Dynamic Positioning System with Vectorial Backstepping Controller
PublicationThe problem of synthesis a dynamic positioning system for low frequency model of surface vessel was considered in this paper. The recursive vectorial backstepping control design was used to keep a fixed position and heading in presence of wave disturbances. The passive observer was introduced to smooth the measurements and to estimate the velocities needed for the control algorithm. Some parameters of observer were optimized off-line...
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Chemically Selective Alternatives to Photoferroelectrics for Polarization-Enhanced Photocatalysis: The Untapped Potential of Hybrid Inorganic Nanotubes
PublicationLinear-scaling density functional theory simulation of methylated imogolite nanotubes (NTs) elucidates the interplay between wall-polarization, bands separation, charge-transfer excitation, and tunable electrostatics inside and outside the NT-cavity. The results suggest that integration of polarization-enhanced selective photocatalysis and chemical separation into one overall dipole-free material should be possible.
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Antimicrobial resistance of fecal indicators in muncipal wastewater treatment plant
PublicationAntimicrobial resistance of fecal coliforms (n = 153) and enterococci (n = 199) isolates was investigated in municipal wastewater treatment plant (WWTP) based on activated sludge system. The number of fecal indicators (in influent and effluent as well as in the aeration chamber and in return activated sludge mixture) was determined using selective media. Susceptibility of selected strains was tested against 19 (aminoglycosides,...
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Induced-fit binding of laccase to gold and carbon electrodes for the biological fuel cell applications
PublicationAnalogues of laccase natural substrates (syringic, veratric, ferulic, vanillic, isovanillic, 3,5-dimethoxybenzoic aldehydes) were employed to bind and orient laccase molecules in a way which facilitates adsorption of the catalyst molecules and their electrical connection with the conductive support. Laccase was bound efficiently to these substrates both on gold and carbon electrodes forming, respectively, 2D and 3D films sensitive...
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Transparent TiO2 nanotubes supporting silver sulfide for photoelectrochemical water splitting
PublicationDifferences between photoelectrochemical and electrochemical activity were thoroughly investigated for the oxygen evolution reaction mediated by Ag2S deposited on two types of ordered titania substrates. Titanium dioxide nanotubes were fabricated by anodization of magnetron sputtered Ti films on ITO-coated glass substrates or directly from Ti foil. Further, Ag2S deposition on the nanotubes was carried out using successive ionic...
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Docking simulations, Molecular properties and ADMET studies of novel Chromane6,7diol analogues as potential inhibitors of Mushroom tyrosinase
PublicationResearch on inhibition of tyrosinase enzyme has attained significant value, because tyrosinase inhibitors have potential applications in medicine, cosmetics (as whitening agents) and in agriculture (as bioinsecticides). Determination and elucidation of new tyrosinase inhibitors are not only beneficial for medical purposes, but their promising applications in improving food quality and nutritional...
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Powerful connection of laccase and carbon nanotubes: Material for mediator-free electron transport on the enzymatic cathode of the biobattery
PublicationOpisany został sposób wytwarzania koniugatów lakaza - jednościenne nanorurki węglowe i ich zastosowanie jako materiałów modyfikujacych katodę w hybrydowym bioogniwie paliwowym z cynkową anodą. Nanorurki węglowe z przyłączonymi grupami aminoetylowymi stanowiły materiał wyjściowy do chemicznego związania lakazy na ich powierzchni. Otrzymany materiał wykazywał wysoką aktywność bioelektrokatalityczną i jest obiecujacym materiałem do...
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Effect of the added amount of organically-modified montmorillonite on the catalytic carbonization of polypropylene into cup-stacked carbon nanotubes
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Low temperature growth of carbon nanotubes from methane catalytic decomposition over nickel supported on a zeolite
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On the efficiency of bile salt for stable suspension and isolation of single-walled carbon nanotubes—spectroscopic and microscopic investigations
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Effect of time on the metal-support (Fe-MgO) interaction in CVD synthesis of single-walled carbon nanotubes
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Surfactant free fractions of metallic and semiconducting single-walled carbon nanotubes via optimised gel chromatography
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Dynamic soil improvement by hybrid technologies
PublicationHybrid method of subsoil improvement for road embankment foundation is described. This method is composed of two wellknown methods: dynamic replacement (DR) and microblasting (DDC) one (Deep Dynamic Compaction). The method was used for both the strengthening of the fully saturated organic subsoil as well as for acceleration of the consolidation of the organic layers. The practice ensures the expected results. A proper example on...
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Anion–water interactions of weakly hydrated anions: molecular dynamics simulations of aqueous NaBF4 and NaPF6
PublicationIn aqueous ionic solutions, both the structure and the dynamics of water are altered dramatically with respect to the pure solvent. The emergence of novel experimental techniques makes these changes accessible to detailed investigations. At the same time, computational studies deliver unique possibilities for the interpretation of the experimental data at the molecular level. Here, using molecular dynamics simulations, we demonstrate...
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Effects of UV light irradiation on fluctuation enhanced gas sensing by carbon nanotube networks
PublicationThe exceptionally large active surface-to-volume ratio of carbon nanotubes makes it an appealing candidate for gas sensing applications. Here, we studied the DC and low-frequency noise characteristics of a randomly oriented network of carbon nanotubes under NO2 gas atmosphere at two different wavelengths of the UV light-emitting diodes. The UV irradiation allowed to sense lower concentrations of NO2 (at least 1 ppm) compared to...
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Adaptive dynamic control allocation for dynamic positioning of marine vessel based on backstepping method and sequential quadratic programming
PublicationIt is generally assumed in dynamic positioning of over-actuated marine vessels that the control effectiveness matrix (input matrix) is known and constant, or, in case of fault information, it is estimated by the fault detection and diagnosis system. The purpose of the study is to develop the adaptive dynamic positioning control system for an over-actuated marine vessel in the presence of uncertainties and with emphasis on limited...
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On the Buckling Response of Axially Pressurized Nanotubes Based on a Novel Nonlocal Beam Theory
PublicationIn the present study, the buckling analysis of single-walled carbon nanotubes (SWCNT) on the basis of a new refined beam theory is analyzed. The SWCNT is modeled as an elastic beam subjected to unidirectional compressive loads. To achieve this aim, the new proposed beam theory has only one unknown variable which leads to one equation similar to Euler beam theory and is also free from any shear correction factors. The equilibrium...
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Application of the neural networks for developing new parametrization of the Tersoff potential for carbon
PublicationPenta-graphene (PG) is a 2D carbon allotrope composed of a layer of pentagons having sp2- and sp3-bonded carbon atoms. A study carried out in 2018 has shown that the parameterization of the Tersoff potential proposed in 2005 by Ehrhart and Able (T05 potential) performs better than other potentials available for carbon, being able to reproduce structural and mechanical properties of the PG. In this work, we tried to improve the...
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Novel 1,2,4-Oxadiazole Derivatives in Drug Discovery
PublicationAbstract: Five-membered 1,2,4-oxadiazole heterocyclic ring has received considerable attention because of its unique bioisosteric properties and an unusually wide spectrum of biological activities. Thus, it is a perfect framework for the novel drug development. After a century since the 1,2,4-oxadiazole have been discovered, the uncommon potential attracted medicinal chemists’ attention, leading to the discovery of a few presently...
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Dynamic unattended measurement based routing algorithm for diffServ architecture
PublicationDynamic routing is very important in terms of assuring QoS in today's packet networks especially for streaming and elastic services. Existing solutions dedicated to dynamic routing are often too complicated and seem to be not usable in real time traffic scenarios where transferred traffic may vary significantly. This was the main reason for research and new routing mechanism proposal which should apply to today's packet networks....
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Towards Digital Anti-Corruption Typology for Public Service Delivery
PublicationDigital anti-corruption refers to a family of digital technology tools that are used to fight corruption. Many such tools have not performed well in practice due to their non-alignment with forms of corruption they are supposed to fight against and persistence of corruption-enabling conditions. The aim of this paper is to contribute to filling this gap by offering a typology of digital anti-corruption in public service delivery...
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Development and Assessment of Regeneration Methods for Peptide-Based QCM Biosensors in VOCs Analysis Applications
PublicationCleaning a quartz crystal microbalance (QCM) plays a crucial role in the regeneration of its biosensors for reuse. Imprecise removal of a receptor layer from a transducer’s surface can lead to unsteady operation during measurements. This article compares three approaches to regeneration of the piezoelectric transducers using the electrochemical, oxygen plasma and Piranha solution methods. Optimization of the cleaning method allowed...
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Pharmaceutical and forensic drug applications of chiral supercritical fluid chromatography
PublicationTHE SUPERCRITICAL FLUID IS AN EXCELLENT CHOICE AS THE CHROMATOGRAPHIC MOBILE PHASE BECAUSE IT ALLOWS RAPID SEPARATION WITH HIGH EFFICIENCY AND APPLICATIONS INVOLVING ENANTIORESOLUTION ARE COMMON. SUPERCRITICAL FLUID CHROMATOGRAPHY (SFC) IS INCREASINGLY USED FOR ANALYTICAL, SEMI-PREPARATIVE AND PREPARATIVE PURIFICATION OF CHIRAL COMPOUNDS, INCLUDING PRODUCTION OF ENANTIOMERS THAT ARE MAINLY ENCOUNTERED DURING DRUG DEVELOPMENT. SFC...
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Explicit solvent repulsive scaling replica exchange molecular dynamics ( RS‐REMD ) in molecular modeling of protein‐glycosaminoglycan complexes
PublicationGlycosaminoglcyans (GAGs), linear anionic periodic polysaccharides, are crucial for many biologically relevant functions in the extracellular matrix. By interacting with proteins GAGs mediate processes such as cancer development, cell proliferation and the onset of neurodegenerative diseases. Despite this eminent importance of GAGs, they still represent a limited focus for the computational community in comparison to other classes...
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Microencapsulation of fish oil – determination of optimal wall material and encapsulation methodology
PublicationFor the first time, we present a meta-analysis of experimental and literature data to determine which microencapsulation methodology, and which wall material are best suited to protect fish oil. Our analysis covered a period of several decades of research (1984–2018). The analysis was conducted on 196 literature data-points, and 16 data-points determined experimentally for this publication. PLS regression was used to determine...
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Peptide modification with thiomalonoamide moiety
PublicationAbstract: Meldrum acid derivatives under the thermal decomposition are well known source of ketenes. Recently we investigated chemical properties of thiocarbamolyl meldrum acids. We found that 5-(α-alkylamino- α'-sulfhydryl)methylene Meldrum's acids hated in the presence of amines produce thiomalonamides. We used this reaction to the one pot synthesis of series of short peptides containing thiomalonoamide motif.
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Molecular Simulations of Rhodopsin Tetrameter
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Thermodynamics and kinetics of amphotericin B self-association in aqueous solution characterized in molecular detail
PublicationAmphotericin B (AmB) is a potent but toxic drug commonly used to treat systemic mycoses. Its efficiency as a therapeutic agent depends on its ability to discriminate between mammalian and fungal cell membranes. The association of AmB monomers in an aqueous environment plays an important role in drug selectivity, as oligomers formed prior to membrane insertion – presumably dimers – are believed to act differently on fungal (ergosterol-rich)...
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20-Hydroxyvitamin D3, a Product of Vitamin D3 Hydroxylation by Cytochrome P450scc, Stimulates Keratinocyte Differentiation
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Drug-resistant and hospital-associated Enterococcus faecium from wastewater, riverine estuary and anthropogenically impacted marine catchment basin.
PublicationEnterococci, ubiquitous colonizers of humans and other animals, play an increasingly important role in health-care associated infections (HAIs). Acquisition of resistance determinants not only seriously limits available therapeutic options but also increases available gene pool for other species. It is believed that the recent evolution of two clinically relevant species, Enterococcus faecalis and Enterococcus faecium occurred...
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Amino Acid Based Antimicrobial Agents – Synthesis and Properties
PublicationStructures of several dozen of known antibacterial, antifungal or antiprotozoal agents are based on the amino acid scaffold. In most of them, the amino acid skeleton is of a crucial importance for their antimicrobial activity, since very often they are structural analogs of amino acid intermediates of different microbial biosynthetic pathways. Particularly, some aminophosphonate or aminoboronate analogs of protein amino acids are...
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The Creation of an Antimicrobial Coating on Contact Lenses by The Use of Nanocopper
PublicationThe aim of the research was to creation an antimicrobial coating on contact lens and examine the ability of copper nanoparticles to decrease microbial adhesion and prevent the growth of bacteria. The creation was based on the immersion method in solution with dispersed nanoparticles of copper at concentration 200 pm. There were evaluated follows factors: time of immersion and base to dispersed nanoparticles. Three solutions: ethyl...
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Evaluation of Receptor Affinity, Analgesic Activity and Cytotoxicity of a Hybrid Peptide, AWL3020
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Near-Infrared-Triggered Nitrogen Fixation over Upconversion Nanoparticles Assembled Carbon Nitride Nanotubes with Nitrogen Vacancies
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Transcriptomics‐Based and AOP‐Informed Structure–Activity Relationships to Predict Pulmonary Pathology Induced by Multiwalled Carbon Nanotubes
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Study on the effect of the metal–support (Fe-MgO and Pt-MgO) interaction in alcohol-CVD synthesis of carbon nanotubes
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Formation of Highly Conductive Boron-Doped Diamond on TiO2 Nanotubes Composite for Supercapacitor or Energy Storage Devices
PublicationIn the present paper, we report the phenomena of the formation of the novel composite nanostructures based on TiO2 nanotubes (NTs) over-grown by thin boron-doped diamond (BDD) film produced in Microwave Plasma Enhanced Chemical Vapor Deposition (PE MWCVD). The TiO2 nanotube array overgrown by boron-doped diamond immersed in 0.1 M NaNO3 can deliver high specific capacitance of 7.46 mF cm−2. The composite electrodes were characterized...
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Identification and antimicrobial susceptibility of fecal coliforms isolated from surface water
Publicationof 274 fecal coliforms isolated from two watercourses influencing the costal water quality of the gdańsk and the puck bay, 265 were identified as escherichia coli. the remained strains belonged to: acinetobacter spp. (n=1), enterobacter spp. (n=3), klebsiella spp. (n=4) and shigella spp. (n=1). the susceptibility of 222 e. coli was tested against 19 antimicrobial agents: aminoglycosides, carbapenems, cephalosporines, folate antagonists,...
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Microstructure and Mechanical Properties of Carboxylated Nitrile Butadiene Rubber/Epoxy/XNBR-grafted Halloysite Nanotubes Nanocomposites
PublicationThe effect of various amounts of carboxylated nitrile butadiene rubber (XNBR) functionalized halloysite nanotubes (XHNTs) on the cure characteristics, mechanical and swelling behavior of XNBR/epoxy compounds was experimentally and theoretically investigated. The morphology of the prepared XNBR/epoxy/XHNTs nanocomposites was imaged using scanning electron microscopy (SEM). The effects of various XNBR-grafted nanotubes on the damping...
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Dynamic model of nuclear power plant turbine
PublicationThe paper presents the dynamic multivariable model of Nuclear Power Plant steam turbine. Nature of the processes occurring in a steam turbine causes a task of modeling it very difficult, especially when this model is intended to be used for on-line optimal process control (model based) over wide range of operating conditions caused by changing power demand. Particular property of developed model is that it enables calculations...
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MERPSYS: An environment for simulation of parallel application execution on large scale HPC systems
PublicationIn this paper we present a new environment called MERPSYS that allows simulation of parallel application execution time on cluster-based systems. The environment offers a modeling application using the Java language extended with methods representing message passing type communication routines. It also offers a graphical interface for building a system model that incorporates various hardware components such as CPUs, GPUs, interconnects...
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Structure activity relationship for a series of peptidomimetic antimicrobial prodrugs containing glutamine analogues.
PublicationZbadano specyficzność transporterów Dpp i Opp w stosunku do peptydów zawierających FMDP. Przy pomocy modelowania cząsteczkowego zaproponowano najbardziej prawdopodobne struktury konformerów peptydów i skorelowano je z aktywnością przeciwbakteryjną oraz specyficznością transporterów peptydowych.
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Investigation of peptide splicing using two‐peptide‐chain analogs of trypsin inhibitor SFTI‐1
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Characteristics of silver-dopped carbon nanotube coating destined for medical applications
PublicationCarbon nanotubes are materials demonstrating outstanding mechanical, chemical, and physical properties and are considered coatings of titanium implants. The present research is aimed to characterize the microstructure and properties of the multi-wall carbon nanotubes (MWCNTs) layer decorated with silver nanoparticles (Ag NPs) on the Ti13Nb13Zr alloy destined for long-term implants. The electrophoretic deposition of coatings...
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Investigation ofcis/trans ratios of peptide bonds in AVP analogues containingN-methylphenylalanine enantiomers
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Comparison of antimicrobial activity of selected, commercially available wound dressing materials
PublicationOBJECTIVE: The aim of our study was to examine the antimicrobial potential of eight selected, commercially available wound dressings containing different antimicrobial agents: silver, chlorhexidine acetate, povidone-iodine, and manuka honey. METHOD: The materials were tested against four reference strains of bacteria: Staphylococcus aureus (PCM 2051), Staphylococcus epidermidis (PCM 2118), Pseudomonas aeruginosa (ATCC 27853),...