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Wyniki wyszukiwania dla: PROTEINS, DATA-ASSISTED MODELING, CONFORMATIONAL ENSEMBLES, NUCLEAR MAGNETIC RESONANCE, SMALL-ANGLE X-RAY SCATTERING, CHEMICAL CROSS-LINKING COUPLED WITH MASS SPECTROSCOPY, MOLECULAR DYNAMICS, COARSE GRAINING
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Prediction of Overall In Vitro Microsomal Stability of Drug Candidates Based on Molecular Modeling and Support Vector Machines. Case Study of Novel Arylpiperazines Derivatives
PublikacjaOther than efficacy of interaction with the molecular target, metabolic stability is the primary factor responsible for the failure or success of a compound in the drug development pipeline. The ideal drug candidate should be stable enough to reach its therapeutic site of action. Despite many recent excellent achievements in the field of computational methods supporting drug metabolism studies, a well-recognized procedure to model...
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An air-assisted dispersive liquid phase microextraction method based on a hydrophobic magnetic deep eutectic solvent for the extraction and preconcentration of melamine from milk and milk-based products
PublikacjaIn the current research, a fast and sustainable air-assisted hydrophobic magnetic deep eutectic solvent-based dispersive liquid phase microextraction followed by UV–Vis spectrophotometry measurements was optimized for the extraction and determination of melamine in milk and milk-based products. The central composite design was applied for the optimization of factors affecting the recovery of melamine. Quantitative extraction of...
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High-resolution microscopy assisted mechanical modeling of ultrafine electrospun network
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Evaluation of ferrofluid-coated rotating magnetic field-assisted bioreactor for biomass production
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LC-MS and LC-NMR as Complementary Techniques for the Determination of Pharmaceuticals in Dosage Formulations
PublikacjaPharmaceuticals contain not only pharmacologically active compounds but also a range of excipients. The danger exists that impurities may also be present in such drugs, which may adversely affect their efficacy and even endanger patient health and life. Monitoring the composition of pharmaceutical products is therefore essential. The trace amounts of such impurities in pharmaceuticals are often identified and determined with liquid...
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Scattering From a Cylindrical Object of Arbitrary Cross Section With the Use of Field Matching Method
PublikacjaA simple and intuitive solution to scattering problems in shielded and open structures is presented. The main idea of the analysis is based on the direct field matching technique involving the usage of projection of the fields at the boundary on a fixed set of orthogonal basis functions. Different convex shapes and various obstacle materials are considered to verify the validity of the method in open and closed structures. The...
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Static electric and magnetic multipole susceptibilities for Dirac one-electron atoms in the ground state
PublikacjaWe present tabulated data for several families of static electric and magnetic multipole susceptibilities for hydrogenic atoms with nuclear charge numbers from the range $1\leq Z\leq137$. Atomic nuclei are assumed to be point-like and spinless. The susceptibilities considered include the multipole electric polarizabilities $\alpha_{\mathrm{E}L\to\mathrm{E}L}$ and magnetizabilities (magnetic susceptibilities) $\chi_{\mathrm{M}L\to\mathrm{M}L}$...
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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
PublikacjaGlucosamine-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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Brain/blood distribution described by a combination of partition coefficient and molecular mass
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Direct-Ultrasonic Assisted Microextraction Coupled with RTL-GC-FID/GC-MS as a Future Standard Procedure for Monitoring 26 potentially Allergenic Fragrances in Water Samples
PublikacjaThis research topic grew up as a result of awareness of constant anthropogenic and natural input to the environment constituents of personal care products (PCPs) residues. This group of emerging pollutants encompasses a wide range of chemicals, including potentially allergenic fragrance compounds. The aim of the present study was to investigate presence of 26 fragrance allergens in water samples. Simple and rapid methodology based...
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Use of NMR and Fluorescence Spectroscopy as well as Theoretical Conformational Analysis in Conformation-activity Studies of Cyclic Enkephalin Analogues
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Structure-rheology relationship of fully bio-based linear polyester polyols for polyurethanes - Synthesis and investigation
PublikacjaThe synthesis of polyols from renewable substances as an alternative for petrochemical-based polyols play important matter in the polyurethane industry. In this work, the fully bio-based linear polyester polyols with different catalyst amounts were synthesized via two-step polycondensation method. The effect of various catalyst content on the structure and rheological behavior were established. Fourier Transform Infrared Spectroscopy,...
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Hydrothermal reactions: From the synthesis of ligand to new lanthanide 3D-coordination polymers
PublikacjaThe organic ligand 2,5-piperazinedione-1,4-diaceticacid (H2PDA) was synthesized under hydrothermal conditions starting from the iminodiacetic acid and catalyzed by oxalic acid. The X-ray powder diffraction data indicates that the compound crystallizes in the P21/c space group as reported in the literature. The ligand was also characterized by elemental analysis, magnetic nuclear resonance, infrared spectroscopy and thermogravimetric...
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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
PublikacjaMorpholinium-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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Modelling of the soft X-ray tungsten spectra expected to be registered by GEM detection system for WEST
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Structure of high-resolution Kβ1,3 x-ray emission spectra for the elements from Ca to Ge
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Assessment of the cryoprotectant concentration inside a bulky organ for cryopreservation using X-ray computed tomography
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Fracture evolution in concrete compressive fatigue experiments based on X-ray micro-CT images
PublikacjaArtykuł omawia ewolucje pękania w betonie podczas cyklicznego ściskania betonu. Przestrzenną ewolucję pękania zobrazowano stosując mikro-tomograf rentgenowski. Zdjęcia wykonano dla różnych cykli zmęczeniowych. Wyniki porównano z testami monotonicznymi. Jakościowa ewolucja objętości pękania ze wzrostem zmęczeniowego zniszczenia pokazała silnie nieliniowy kształt.
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π-Indenyl substituted zirconium compounds containing terminal bondedphosphanylphosphido ligands [Ind2Zr(Cl){(Me3Si)P-PR2-jP1}]. Synthesis,X-ray analysis and NMR studies
PublikacjaPraca prezentuję reakcję kompleksów indenylowych cyrkonu z solami litowymi difosfanów o ogólnym wzorze R2P-P(SiMe3)Li, gdzie R = tBu, Et2N, iPr2N. W wyniku tych reakcji otrzymano 3 nowe kompleksy fosfanylofosfidowe.Otrzymane nowe kompleksy zbadano przy pomocy technik rentgenowskiej analizy strukturalnej i NMR.Dichloro-bis(indenyl)zirconium(IV) reacts with lithium derivatives of diphosphanes R2P-P(SiMe3)Li (R = tBu, Et2N, iPr2N)...
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Efficient modeling of the time-domain crosstalk phenomena in coupled microstrip lines
PublikacjaW pracy przedstawiono efektywną technikę analizy zjawiska przesłuchu w sprzężonych liniach mikropaskowych. Analiza uwzględnia hybrydową naturę prowadzonych fal i prowadzi do określenia postaci czasowych sygnałów na zaciskach struktury w zależności od parametrów układu linii sprzężonych oraz własności obciążeń. Wyniki analizy zweryfikowano poprzez porównanie z wynikami badań eksperymentalnych, uzyskując bardzo dobrą zgodność.
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Modeling the debonding process of osseointegrated implants due to coupled adhesion and friction
PublikacjaCementless implants have become widely used for total hip replacement surgery. The long-term stability of these implants is achieved by bone growing around and into the rough surface of the implant, a process called osseointegration. However, debonding of the bone–implant interface can still occur due to aseptic implant loosening and insufficient osseointegration, which may have dramatic consequences. The aim of this work is to...
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Discrimination of normal oral mucosa from oral cancer by mass spectrometry imaging of proteins and lipids
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Human sperm proteins identified by 2-dimensional electrophoresis and mass spectrometry and their relevance to a transcriptomic analysis
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Chemical and magnetic functionalization of graphene oxide as a route to enhance its biocompatibility
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On the Possibility of the Amphotericin B-Sterol Complex Formation in Cholesterol- and Ergosterol-Containing Lipid Bilayers: A Molecular Dynamics Study
PublikacjaAmphotericin B (AmB) is a well-known membrane-active antibiotic that has been used to treat systemicfungal infections for more than 45 years. Therapeutic application of AmB is based on the fact that it is moreactive against ergosterol-containing membranes of fungal cells than against mammalian membranes withcholesterol. In this paper, we examine the hypothesis according to which the selectivity of the AmB's membraneaction originates...
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Performance of the CMS hadron calorimeter with cosmic ray muons and LHC beam data
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Extraction of mass spectra free of background and neighboring component contributions from gas chromatography/mass spectrometry data
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The ice phenomena dynamics of small anthropogenic water bodies in the Silesian Upland, Poland
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The Ellenbogen's “Matter as Software” Concept for Quantum Computer Implementation. C60 and X@C60 Molecules as Available Molecular Building Blocks (MBBs) for Tip-Based Nanofabrication (TBN) of Quantum Computing Devices
PublikacjaThe TBN bottom-up strategy of building quantum devices from C60 and X@C60 MBBs is proposed as an extension of the Ellenbogen's “Matter as Software” idea to quantum information processing. The capped SW or DW CNT STM tip is considered as device for manipulating C60 and X@C60 molecules. In this article, the possibility of using easily available on the market C60 Fullerene and endohedral X@C60 molecules together with commercial CNT...
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Structural, optical and magnetic properties of Y3−0.02−xEr0.02Yb x Al5O12 (0 < x < 0.20) nanocrystals: effect of Yb content
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Influence of rotating magnetic field on gas-liquid volumetric mass transfer coefficient
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Gas to liquid mass transfer in mixing system with application of rotating magnetic field
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Balance of pesticides mass in gas, liquid and solid phase after their chemical degradation.
PublikacjaOpisano metodę usuwania pestycydów z wody przy zastosowaniu fotodegradacji (UV) i katalizatora (TiO2). Efektywność procesu usuwania pestycydów była kontrolowana przy zastosowaniu chromatografu gazowego z detektorem wychwytu elektronów. Oznaczano zawartość pestycydów w wodzie, a także zaadsorbowanych na powierzchni stałej, oraz w fazie gazowej. Największa zawartość pestycydów znajdowała się na fazie stałej, następnie w cieczy i...
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The role of tungsten in formation of active sites for no SCR on the V-W-O catalyst surface — quantum chemical modeling (DFT)
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Interactions of amphotericin B derivatives with lipid membranes - a molecular dynamics study
PublikacjaW pracy analizowano oddziaływanie dwóch nisko-toksycznych pochodnych amfoterycyny B (związki SAmE i PAmE) z modelami błon lipidowych. Badania wykonane zostały za pomocą dynamiki molekularnej. Modele błon oprócz fosfolipidów DMPC zawierały odpowiednio cholesterol (model błony zwierzęcej) lub ertosterol (model błony grzybowej). Analiza wyników wykazała, że obie pochodne amfoterycyny B zachowują się inaczej w błonie cholesterolowej...
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Molecular Dynamics Study of the Internal Water Molecules in Vasopressin and Oxytocin Receptors
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Separation of variables in molecular-dynamics simulations: A criterion to estimate the quality of the approximation
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Interaction of amphotericin B with phospholipids in the model membrane - molecular dynamics study.
PublikacjaAmfoterycyna B jest antybiotykiem używanym w leczeniu układowych infekcji grzybowych. Jej mechanizm działania polega na tworzeniu kanałów wewnątrz błon lipidowych. W przedstawianej pracy publikowane są wyniki symulacji przeprowadzonej dynamiką molekularną monomerycznej i dimerycznej formy antybiotyku wewnątrz błony lipidowej zbudowanej z cząsteczek DMPC. Wyniki te wskazują, że powinowactwo cząsteczek amfoterycyny wewnątrz dimeru...
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The structure of porous and spontaneously densified amorphous PbSiO3: a Molecular Dynamics study.
PublikacjaW pracy zaproponowano nową metodę numerycznego otrzymywania strukturporowatych metodą dynamiki molekularnej. Metoda polega na rozpoczęciu symulacji z ładunkami ekranowanymi i stopniowym zwiększaniu ich do pełnych ładunków jonowych. Metodę zastosowano do układu PbSiO3.
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The structure of Pb-PbO-SiO2 glass via molecular dynamics simulation
PublikacjaPraca poświęcona jest badaniom struktury blisko i średniozasięgowej częściowo zredukowanego szkła ołowiowo-krzemianowego o stechiometrii 1Pb1PbO1SiO2 uzyskanego na drodze symulacji dynamiczno-molekularnych. Otrzymane rezultaty porównamy z danymi otrzymanymi dla szkła niemodyfikowanego (2PbO1SiO2) i całkowicie zredukowanego (2Pb1SiO2).
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Improving peak detection by Gaussian mixture modeling of mass spectral signal
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Enhanced uniform data sampling for constrained data‐driven modeling of antenna input characteristics
PublikacjaData-driven surrogates are the most popular replacement models utilized in many fields of engineering and science, including design of microwave and antenna structures. The primary practical issue is a curse of dimensionality which limits the number of independent parameters that can be accounted for in the modelling process. Recently, a performance-driven modelling technique has been proposed where the constrained domain of the...
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Limonene: electronic state spectroscopy by high-resolution vacuum ultraviolet photoabsorption, electron scattering, He(I) photoelectron spectroscopy and ab initio calculations
PublikacjaZbadano limonen metodami spektroskopii absorpcyjnej, elektronowej, fotojonizacyjnej. Wyniki porównano z obliczeniami ab initio. Otrzymano strukturę wibracyjną molekuły.
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M-Split Estimation in Laser Scanning Data Modeling
PublikacjaPublikacja traktuje o wykorzystaniu estymacji M-Split do modelowania danych pozyskanych w wyniku skaningu laserowego. Autorzy prezentują rozwiązanie w oparciu o detekcję krawędzi dwóch płaszczyzn.
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Low energy differential elastic electron scattering from acetonitrile (CH3CN)
PublikacjaMeasurements of elastic differential cross sections for electron scattering from acetonitrile (CH3CN) have been performed utilizing a crossed electron-molecular beam experiment and with the relative flow method, for the incident electron energy range of 0.7 eV–30 eV and the scattering angle range of 10◦–130◦. These differential cross sections have been used to calculate the elastic integral and momentum- transfer cross sections,...
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Green, simple analytical method for biogenic amines determination in fruit juice samples using salting-out assisted liquid-liquid microextraction and gas chromatography-mass spectrometry
PublikacjaSalting-out assisted liquid-liquid microextraction (SALLME) was integrated with the derivatization procedure to establish a one-step sample pre-treatment approach for rapid analysis of 14 biogenic amines (BAs) in fruit juices. The methodology consists of salting-out of analytes, derivatization with ethyl chloroformate (ECF), extraction with ethyl acetate (EtAc), and the analysis of the derivatized BAs using gas chromatography-mass...
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Effect of the template-assisted electrodeposition parameters on the structure and magnetic properties of Co nanowire arrays
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Molecular Modeling of Interaction of the Vasopressin Analogs with Vasopressin and Oxytocin Receptors
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Differential cross sections for elastic electron scattering in xenon in the energy range from 5ev to 10ev
PublikacjaRóżniczkowe przekroje czynne na rozproszenie sprężyste elektronów na atomach ksenonu zmierzone zostały dla energii 5, 7.9 i 10eV w zakresie kątów rozproszenia 30°-180°. W pomiarach wykorzystano technikę lokalnego pola magnetycznego. Wyznaczono także całkowity przekrój czynny na rozproszenie sprężyste oraz przekrój czynny na przekazanie pędu poprzez scałkowanie zmierzonych różniczkowych przekrojów czynnych dla wybranych energii....
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Measurements of absolute total cross sections for electron scattering fromtriatomic polar molecules: SO2 and H2S.
PublikacjaZmierzono całkowity przekrój czynny na rozproszenie elektronów na SO2 i H2S.Pomiary przeprowadzono na zmodyfikowanym spektrometrze elektronów pracującym w oparciu o metodę transmisyjną.