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Search results for: 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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Molecular dynamics-based model of VEGF-A and its heparin interactions
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Molecular Dynamics of a Vasopressin V2 Receptor in a Phospholipid Bilayer Membrane
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Molecular-dynamics simulation of clustering processes in sea-ice floes
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The structure of rarefied and densified PbSiO3 glass: a molecular dynamics study.
PublicationArtykuł przedstawia wyniki symulacji dynamiczno-molekularnychstruktury rozrzedzonego i zagęszczonego szkła PbSiO3 (w zakresie gęstości od 3000 kg/m3 do 8000 kg/m3). Otrzymane wyniki dokładnie przedyskutowano pod kątem blisko- i średnio-zasięgowego uporządkowania atomów i porównano ze strukturą szkła PbSiO3 o normalnej gęstości (5970kg/m3) oraz ze strukturą rozrzedzonych i zagęszczonych szkieł PbGeO3.
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Cation diffusion coefficients in CuAgI via molecular dynamics simulations
PublicationPraca prezentuje wyniki analizy strukturalnej otrzymane poprzez symulacje dynamiczno-molekularne (zespół NpT, dwuciałowy potencjał Vashisty-Rahmana) superjonowego związku o składzie (1-x)Cu-xAg-I, x = 0.0, 0.25, 0.5, 0.75, 1.0). Wyznaczono wartość współczynnika dyfuzji kationów i energii aktywacji w funkcji składu szkła i temperatury. Otrzymane rezultaty porównano z danymi literaturowymi.
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Single-stranded DNA-binding proteins (SSBs) - sources and applicationsin molecular biology
PublicationBiałka wiążące się do jednoniciowego DNA (SSB) odgrywają ważną rolę w replikacji, rekombinacji i naprawie DNA u bakterii, archea i eukariota. Ostatnio wzrosło zainteresowanie białkami SSB jako przydatnymi narzędziami w metodach badawczych biologii molekularnej, analitycznych i diagnostycznych. Większość znanych prokariotycznych białek SSB zbudowanych jest z czterech podjednostek (homotetramer) z jedną domeną wiążąca (OB) jednoniciowe...
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Effects of a rotating magnetic field on gas-liquid mass transfer coefficient
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Piotr Paradowski dr
PeopleDr Piotr Paradowski's areas of expertise in quantitative social science methods include truncated and censored models, quantile regressions, survival analysis, panel data models, discrete regressions and qualitative choice models, instrumental variable estimation, and hierarchical modeling. He is also an expert in statistical matching and statistical methods to handle missing data. In addition, he conducts research on income and...
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Multilevel pharmacokinetics-driven modeling of metabolomics data
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The influence of the choice of the cross linking agent on the electrical properties of polyethyleneimine based humidity sensors. Optoelectronic and Electronic Sensors V.
PublicationW pracy przedstawiono wyniki badań impedancyjnych polimerowych czujników wilgotności.Czujniki zostały wykonane z chemicznie modyfikowane polietylenoiminy. Przedstawiono wpływ środków sieciujących na właściwości czujników.
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An insight into the mixed quantum mechanical-molecular dynamics simulation of a ZnII-Curcumin complex with a chosen DNA sequence that supports experimental DNA binding investigations
PublicationAn important aspect of research pertaining to Curcumin (HCur) is the need to arrest its degradation in aqueous solution and in biological milieu. This may be achieved through complex formation with metal ions. For this reason, a complex of HCur was prepared with ZnII, that is not likely to be active in redox pathways, minimizing further complications. The complex is monomeric, tetrahedral, with one HCur, an acetate and a molecule...
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Nuclear Medicine and Molecular Imaging
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Electron scattering by planar boron-containing molecules BX3(X=F, Cl, CD3)
PublicationPraca prezentuje absolutny całkowity przekrój na rozpraszanie elektronów dla drobiny B(CD3)3 w zakresie niskich i średnich energii, otrzymany liniową metodą transmisyjną. Porównanie wyników dla innych płaskich drobin zawierających bor jako atom centralny - BX3(X=F, Cl) ukazuje rolę atomów zewnętrznych w procesie rozpraszania.
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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
PublicationOther 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
PublicationIn 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
PublicationPharmaceuticals 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
PublicationA 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
PublicationWe 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
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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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
PublicationThis 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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Journal of Surface Investigation-X-Ray Synchrotron and Neutron Techniques
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X-Ray photoemission spectroscopy measurements of the Nb-V-Sr-O ceramics
Open Research DataNiobium doped strontium vanadate based perovskite SrV1-xNbxO3-δ materials were prepared via conventional solid state reaction (SSR) method. For comparison, different samples with a various amount of niobium dopant in the structure were synthesized; x = 0; 0,2; 0,5; 0,8 and 1. Samples were sintered by two-steps: first under a pure hydrogen (purity >99.999%)...
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Structure-rheology relationship of fully bio-based linear polyester polyols for polyurethanes - Synthesis and investigation
PublicationThe 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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X-ray diffraction (XRD) patterns of nickel(II) oxide (NiO) functionalized borophene and bulk boron
Open Research DataThese data include X-ray diffration (XRD) patterns of nickel(II) oxide (NiO) functionalized borophene before and after oxygen evolution reaction (OER), bulk boron (B), graphiic foil (GF) and nickel(II) oxide nanoparticles (NiO).
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Hydrothermal reactions: From the synthesis of ligand to new lanthanide 3D-coordination polymers
PublicationThe 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
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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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
PublicationArtykuł 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
PublicationPraca 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
PublicationW 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
PublicationCementless 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
PublicationAmphotericin 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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X-ray diffraction (XRD) of silica-coated bismuth oxide/gadolinium oxide (Bi2O3+Gd2O3) structures
Open Research DataData contain results from X-ray diffraction (XRD) measurements of pristine Bi2O3 and Gd2O3 structures using Aeris diffractometer (Malvern Panalytical, Malvern, UK) with Cu-Kα radiation (λ = 1.544 Å)
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Dynamics of S-unimodal maps used in population modeling.
Open Research DataS-unimodal maps are maps of the interval with negative Schwarzian derivative and having only one turning point (such that the map is increasing to the left of the turning point and decreasing to the right of it). Theory of S-unimodal maps is now a well-developed branch of discrete dynamical systems, including famous Singer theorem which implies existence...
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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
PublicationThe 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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