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Search results for: nano-qsar
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QSAR, QSPR and QSRR in Terms of 3-D-MoRSE Descriptors for In Silico Screening of Clofibric Acid Analogues
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Toward Nano‐Specific In Silico NAMs: How to Adjust Nano‐QSAR to the Recent Advancements of Nanotoxicology?
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Spectral density distribution moments as novel descriptors for QSAR/QSPR
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Advantages and limitations of classic and 3D QSAR approaches in nano-QSAR studies based on biological activity of fullerene derivatives
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Activity evaluation of some psychoactive drugs with the application of QSAR/QSPR modeling methods
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Characterization of antimicrobial and hemolytic properties of short synthetic cationic lipopeptides based on QSAR/QSTR approach
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The study of salting-out thin-layer chromatography and their application on QSRR/QSAR of some macrolide antibiotics
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QSAR Analysis of Compounds Exhibiting General Anesthetics’ Properties
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(Invited) Effect of Individual Dopants in Nano-SOI-MOSFETs and Nano-pn-Diodes
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Environmental transformation and nano-toxicity of engineered nano-particles (ENPs) in aquatic and terrestrial organisms
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Micro‑ and nano‑ bentonite to improve the strength of clayey sand as a nano soil‑improvement technique
PublicationNano-additives results in the formation of nano-cementation (NC). This process is recently used to improve the durability of various building materials. NC used to improve the strength of untreated soil materials, also known as nano soil-improvement (NSI). In few years, the role of nano-additives in various types of soils were developed. In this research, the role of micro- and nano- size of bentonite as soil stabilizer was evaluated...
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Nano - and microcrystals of doped niobates
PublicationPublikacja przedstawia wyniki analizy pomiarów wysokotemperaturowej rentgenografii strukturalnej niobanu lantanu domieszkowanego magnezem.
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Biological Activity of Compounds Exhibiting Local Anesthetics's Properties Evaluated by QSAR Approach
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QSAR Analysis of Selected Antimicrobial Structures Belonging to Nitro-derivatives of Heterocyclic Compounds
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Micro- and nano-level of bio-joint lubrication = Smarowanie biołożysk na poziomie mikro i nano
PublicationSmarowanie stawów człowieka koncentruje się w głównej mierze na tarciu granicznym oraz na tarciu mieszanym w cienkiej warstwie cieczy synowialnej zalegającej pomiędzy łatwo odkształcalnymi powierzchniami miękkiej chrząstki stawowej, na której wysokości chropowatości zmieniają się z czasem trwania procesu smarowania.Wartości sił tarcia granicznego ulegają zmianie w przypadku zmian wysokości nierówności dochodzących do dziesiątych...
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Soil pH effects on the comparative toxicity of dissolved zinc, non-nano and nano ZnO to the earthwormEisenia fetida
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Nano-porous alumina humidity sensors
PublicationW pracy przedstawiono wyniki badań czujników wilgotności przygotowanych na bazie porowatej aluminy.
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SCRAMBLE’N’GAMBLE: a tool for fast and facile generation of random data for statistical evaluation of QSAR models
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Blood–brain barrier permeability mechanisms in view of quantitative structure–activity relationships (QSAR)
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Radiation damage of biomolecular systems: Nano-scale insights into Ion-beam cancer therapy. 2nd Nano-IBCT conference
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Degradation of a nano-cutting tool: an MD simulation
PublicationW pracy przedstawiono wyniki symulacji wielokrotnego oddziaływania realistycznie ukształtowanego ostrza tnącego z modelowym, nieskończenie twardym ziarnem, przy zastosowaniu metody dynamiki molekularnej. Ostrze składało się z kilkuset tysięcy atomów metalu fcc, traktowanego za pomocą potencjału Suttona-Chena, przesuwane było ze stałą prędkością 20 m/s. Obserwowane deformacje plastyczne pojawiające się na skutek kontaktu ostrza...
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Mechanics of Micro- and Nano-Size Materials and Structures
PublicationNanotechnology knowledge is always looking to expand its boundaries to achieve the mostsignificant benefit to human life and meet the growing needs of today. In this case, we can refer tomicro- and nanosensors in micro/nano-electromechanical systems (MEMS/NEMS). These electricaldevices can detect minimal physical stimuli up to one nanometer in size. Today, micro/nano-sensordevices are widely used in the...
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Hydrodynamic pressure in micro-and nano bearing gap
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Mechanism for sonocoating a polymer surface with nano-hydroxyapatite
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Customizing nano-chitosan for sustainable drug delivery
PublicationChitosan is a natural polymer with acceptable biocompatibility, biodegradability, and mechanical stability; hence, it has been widely appraised for drug and gene delivery applications. However, there has been no comprehensive assessment to tailor-make chitosan cross-linkers of various types and functionalities as well as complex chitosan-based semi- and full-interpenetrating networks for drug delivery systems (DDSs). Herein, various...
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Nano soil improvement technique using cement
PublicationNano soil-improvement is an innovative idea in geotechnical engineering. Nanomaterials are among the newest additives that improve soil properties. Herein, laboratory tests, such as unconfined compressive strength, direct shear test, and initial tests, were conducted to investigate the geotechnical properties of Kelachay clay with micro- and nanosized cement to evaluate its particles in untreated soil and observe changes in the...
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Application of QSAR Analysis and Different Quantum Chemical Calculation Methods in Activity Evaluation of Selected Fluoroquinolones
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Synthesis, Molecular Structure, Metabolic Stability and QSAR Studies of a Novel Series of Anticancer N-Acylbenzenesulfonamides
PublicationA series of novel N-acyl-4-chloro-5-methyl-2-(R1-methylthio)benzenesulfonamides 18–47 have been synthesized by the reaction of N-[4-chloro-5-methyl-2-(R1-methylthio) benzenesulfonyl]cyanamide potassium salts with appropriate carboxylic acids. Some of them showed anticancer activity toward the human cancer cell lines MCF-7, HCT-116 and HeLa, with the growth percentages (GPs) in the range from 7% to 46%. Quantitative structure-activity relationship...
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Electrochemicalsynthesis of 3D nano-/micro-structured porous polypyrrole
PublicationIn this work, electrosynthesis of electroactive, 3D nano-/micro-structured porous polypyrrole film is presented. The PPy film was synthesized potentiostatically in a one-step process from aqueous solution of pyrrole and lithium perchlorate. The growth mechanism of such structure included: the formation of typical globular PPy film, followed by the formation of the PPy fibers, which then took part in the formation of 3D highly porous...
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On forced vibrations of piezo-flexomagnetic nano-actuator beams
PublicationThe effect of excitation frequency on the piezomagnetic Euler-Bernoulli nanobeam taking the flexomagnetic material phenomenon into consideration is investigated in this chapter. The magnetization with strain gradients creates flexomagneticity. We couple simultaneously the piezomagnetic and flexomagnetic properties in an inverse magnetization. Resemble the flexoelectricity, the flexomagneticity is also size-dependent. So, it has...
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Experiments on compression ignition engine powered by nano-fuels
PublicationThe use of nanoparticles in fuels provides new opportunities for modification of fuel properties, which may affect the operational parameters of engines, in particular the efficiency and fuel consumption. The paper presents comparison of compression ignition engine performance fuelled with neat diesel and nano-diesel. Alumina (Al2O3) was used as nanoparticles. Surface-active substances, including Span 80 surfactant, as well as...
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The Acid Strength of the Lewis‐Brønsted Superacids – A QSPR Study
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Local chirality measures in QSPR : IR and VCD spectroscopy
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The Influence of Nano-Fe3O4 on the Microstructure and Mechanical Properties of Cementitious Composites
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THE EFFECTS NANO-SILVER ON CONTAMINATION OF SPRING BARLEY ‘EUNOVA’ IN VITRO
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Tunneling in Systems of Coupled Dopant-Atoms in Silicon Nano-devices
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Preparation of nano-tubular oxide layers on titanium alloy Ti13Nb13Zr
PublicationThe article presents results of oxidation tests and corrosion investigations of titanium alloy Ti13Nb13Zr preformed at different conditions. The oxide layers have been formed using electrochemical method in 2M H3PO4 + 0,3% HF solution for 30 min. and 1h at 20V constant voltage. The corrosion tests heve been made with poteniodynamic method in Ringer's solution at pH ranged 3 and 7. It has been shown that the nano-oxide films, which...
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Nano-engineered diamond-based materials for supercapacitor electrodes: A review
PublicationOwing to the popularity of carbon-based supercapacitors, diamond has also been examined as a potential candidate with unique advantages such as a wide electrochemical potential window and stable capacitive behavior in both aqueous and non-aqueous electrolytes. Moreover, its chemical stability in harsh environments at extreme applied potential and current provides rare opportunities for designing new supercapacitors. Owing to the...
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DEGRADATION OF GFRP MARINE LAMINATES WITH NANO PARTICLE MODIFIED COATINGS
PublicationWater absorption and surface blistering behaviour was studied for polyester-matrix laminates with SiO2 nanoparticle reinforced gel coats. Accelerated water immersion tests at 37°C showed that addition of 10% nanoparticles increases blisters incubation time by ca. 50% compared to 5% and 0% nanoparticles composites.
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Temperature and potential-dependent structural changes in Pt cathode electrocatalyst viewed by in situ XAFS
PublicationW pracy przedstawiono wyniki badań widm absorpcji promieniowania rentgenowskiego nano-platyny używanej jako katalizator w katodach polimerowych ogniw paliwowych (PEM FC). Badania XAFS realizowane były w warunkach pracy ogniwa paliwowego. Wysokiej jakości widma, uzyskane za pomocą specjalnie przygotowanej do pomiarów XAFS in situ komórki FC, umożliwiły przeprowadzenie zaawansowanej analizy obrazującej zmiany w lokalnej strukturze...
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QSPR analysis of some agonists and antagonists of α-adrenergic receptors
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Adsorption of uranium ions on nano-hydroxyapatite and modified by Ca and Ag ions
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Local ordering of nano-structured Pt probed by multiple-scattering XAFS
PublicationW pracy przedstawiono wyniki analizy MS EXAFS krystalicznej platyny i nanostruktur platyny (klastry o rozmiarach od 1nm do 7nm). Rezultaty analizy masowej platyny (uwzględniające rozkłady dwu i trój-ciałowe) są zgodne z wcześniejszymi danymi strukturalnymi i wibracyjnymi i stały się podstawą do realistycznej analizy EXAFS nanocząstek Pt realizownej w połączeniu z wynikami pomiarów TEM, SEM i XRD. Badaniom poddano nanocząstki Pt...
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Characteristics of titanium nano-oxide (IV) as potent polymethyl metacrylate modifier
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Stratification of nano-pigments in anti-corrosive coatings by means of magnetic field
PublicationThe concept of self-stratification of coatings, although attractive, causes difficulties in its practical use, especially when pigments are added to the resins. An alternative way of obtaining a multilayer structure in a single step was presented. Using the inhomogeneous magnetic field and magnetically active components of the coating, the possibility of vertically graded differentiation of the one layer properties has been verified....
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Mechanical properties cement based composites modified with nano-Fe3O4/SiO2
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Ionic liquids for nano- and microstructures preparation. Part 2: Application in synthesis
PublicationIonic liquids (ILs) are widely applied to prepare metal nanoparticles and 3D semiconductor microparticles. Generally, they serve as a structuring agent or reaction medium (solvent), however it was also demonstrated that ILs can also play a role of a co-solvent, metal precursor, reducing as well as surface modifying agent. The crucial role and possible types of interactions between ILs and growing particles have been presented in...
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Physical crosslinking of hyaluronic acid in the presence of phospholipids in an aqueous nano-environment
PublicationHyaluronic acid and phospholipids are two components in the synovial joint cavity that contribute to joint lubrication synergistically. Molecular dynamics simulations were performed and hydrogen bonds in hyaluronic acid were analyzed to identify specific sites that are responsible for its physical cross-linking. Two molecular masses of hyaluronic acid, 10 kDa and 160 kDa, were considered. We use molecular dynamics simulations and...
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Introduction to the RSC Advances themed collection on nano and microscale modifications of biomaterials
PublicationThe dramatically increasing development of novel biomaterials, their manufacturing techniques, and surface modications, as well as their application in in vivo tests and clinical trials, is evident. It is interesting to note in what a relatively short time the well-known long-term implants have become medical standard: titanium dental implants started in 1965, and total hip arthroplasty (not very successful) was rst attempted...
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Towards modelling of the environmental fate of pharmaceuticals using the QSPR-MM scheme
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