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Search results for: PROTEIN–STRUCTURE PREDICTION.
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Synthesis and structure determination of 2,3-diaryl-9,9-dioxo-1H-9-thia-1,4,4a,7,10-pentaazaphenanthrene-2-ols
Publication3-Amino-1,1-dioxopyrido[4,3-e]-1,4,2-dithiazine has been synthesized and applied to the synthesis of 3-amino-2-(4-thioxo-1,4-dihydropyridin-3-ylsulfonyl)guanidine. The reaction of the aminoguanidine with the appropriate 1,2-diarylethane-1,2-diones afforded 2,3-diaryl-9,9-dioxo-1H-9-thia-1,4,4a,7,10-pentaazaphenanthrene-2-ol derivatives. The structure of these compounds, which represent a novel heterocyclic ring system, was confirmed...
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Prediction of near-bottom water salinity in the Baltic Sea using Ordinary Least Squares and Geographically Weighted Regression models
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Deep Learning-based Recalibration of the CUETO and EORTC Prediction Tools for Recurrence and Progression of Non–muscle-invasive Bladder Cancer
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Prediction of Stress and Deformation Caused by Magnetic Attraction Force in Modulation Elements in a Magnetically Geared Machine Using Subdomain Modeling
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Machine Learning- and Artificial Intelligence-Derived Prediction for Home Smart Energy Systems with PV Installation and Battery Energy Storage
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Prediction of Ship Resonant Rolling - Related Dangerous Zones with Regard to the Equivalent Metacentric Height Governing Natural Frequency of Roll
PublicationPotentially dangerous zones corresponding to dynamical stability phenomena, possibly encountered by ships sailing in rough sea, are estimated nowadays with the use of the method recommended by IMO in the guidance coded MSC.1/Circ.1228. In this IMO method the parameter governing the natural period of roll is the initial metacentric height. Some earlier studies revealed that the initial metacentric height...
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Fracture prediction in flat PMMA notched specimens under tension - effectiveness of the equivalent material concept and fictitious material concept
PublicationThe fracture of notched elements under mode I loading (tension) remains an inexhaustible research topic, especially when it comes to the fracture of thermoplastic materials such as polymethylmethacrylate (PMMA), which experience considerable plastic strains under tension. The paper points out that traditional brittle fracture criteria such as mean stress (MS) or maximum tangential stress (MTS) criteria used to predict this phenomenon do...
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Copper and copper-manganese 1D coordination polymers: Synthesis optimization, crystal structure and preliminary studies as catalysts for Baylis–Hillman reactions
PublicationThis work reports the influence of experimental parameters (pH and counter-ion) in the synthesis of the 1D coordination polymer [Cu(IDA)(H2O)2]n (IDA = iminodiacetate), named here Cu-IDA. Copper-manganese bimetallic coordination polymers were also obtained by isomorphic replacement into Cu-IDA structure, with different molar ratio of Cu2+ and Mn2+ ions, denoted here as Cu/Mn-IDA (0.9/0.1; 0.7/0.3 and 0.5/0.5). New coordination...
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Enhancing seismic performance of rigid and semi-rigid connections equipped with SMA bolts incorporating nonlinear soil-structure interaction
PublicationNowadays, using smart connections can improve the performance of buildings with some recentering features that are from the superelastic behavior of Shape Memory Alloys (SMAs). It seems that there is different rigidity between the designed connection and the real one in Steel Moment-Resisting Frames (SMRFs), which can be considered as a problematic issue due to the importance of connections in seismic performance assessment. This...
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The crystal structure of (1RS,4RS,5RS,6SR)-5-cyano-5-nitro-6-phenyl-bicyclo[2.2.1]hept-2-ene
PublicationStructure of nitronorbornene derivative C14H12N2O2 synthesized in the reaction of cyclopentadiene with E-2-phenyl-1-cyano-1-nitroethene was determined by single crystal X-ray diffraction analysis. It was found that in analyzed molecule the nitro group is in endo-position whereas phenyl group have exo-ori-entation.
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The structure of knowledge resources supporting a model of IT technologies architecture = Struktury zasobów wiedzy wspierających model architektury technologii IT
PublicationThis paper introduces an abstract model for tools used in the software engineering process. The main goal of the research is to develop a universal model which allows a description of tools used in the process. The model supports a decision making process and gives an option to choose the best tooling for the situation. The model considers many factors including, but not exclusive to, the company structure, project environment...
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Crystal Growth, Structure, and Magnetism of the 2D Spin 1/2 Triangular Lattice Material Rb3Yb(PO4)2
PublicationThe single-crystal growth, crystal structure, heat capacity, and anisotropic magnetization characterization of Rb3Yb- (PO4)2, a Yb-based triangular lattice material, are presented. Single-crystal X-ray diffraction shows that Rb3Yb(PO4)2 exhibits [Yb(PO4)]∞ layers, with the Yb in an ordered plane of equilateral triangles. One phosphate group oxygen that is not a near neighbor of the magnetic Yb displays positional disorder. The...
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MODELLING OF CONCRETE FRACTURE AT AGGREGATE LEVEL USING DEM BASED ON X-RAY mu CT IMAGES OF INTERNAL STRUCTURE
PublicationThe paper describes two-dimensional meso-scale numerical results of fracture in notched concrete beams under quasi-static three-point bending. Concrete was modelled as a random heterogeneous 4-phase material composed of aggregate particles, cement matrix, interfacial transitional zones (ITZs) and air voids. As a numerical approach, the discrete element method (DEM) was used. The concrete micro-structure in calculations was directly...
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Proline, glutamic acid, and leucine rich protein 1 (PELP1) expression in deep paravertebral muscles in idiopathic scoliosis girls
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Activity-based protein profiling guided identification of urine proteinase 3 activity in subclinical rejection after renal transplantation
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Structural Analysis and Dynamic Processes of the Transmembrane Segment Inside Different Micellar Environments—Implications for the TM4 Fragment of the Bilitranslocase Protein
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Protein transphosphorylation during the mutual interaction between phytochrome a and a nuclear isoform of nucleoside diphosphate kinase is regulated by red light
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Geldanamycin-Induced Osteosarcoma Cell Death Is Associated with Hyperacetylation and Loss of Mitochondrial Pool of Heat Shock Protein 60 (Hsp60)
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Sporadic amyotrophic lateral sclerosis: is SMN-Gemins protein complex of importance for the relative resistance of oculomotor nucleus motoneurons to degeneration?
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Functional Similarities and Differences of an Archaeal Hsp70(DnaK) Stress Protein Compared with its Homologue from the Bacterium Escherichia coli
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Transcriptomic Pattern of Genes Regulating Protein Response and Status of Mitochondrial Activity Are Related to Oocyte Maturational Competence—A Transcriptomic Study
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Temperature-Caused Changes in Raman Pattern and Protein Profiles of Winter Triticale (x Triticosecale, Wittm.) Field-Grown Seedlings
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The effect of cabbage juice and it's active components on the protein level and expression of CYP19 in MCF-7 breast cancer cells
PublicationWiadomo, że bioaktywne skladniki kapusty mają chemoprewencyjne działanie w przypadku nowotworów piersi, między innymi ze względu na hamowanie aktywności enzymu aromatazy uczestniczącego w biosyntezie estrogenów. Badania prowadzono przy użyciu komórek raka piersi i stwierdzono, że soki z kapusty, zarówno pochodzącej z uprawy ekologicznej jak i przemysłowej, znacząco hamowały ekspresję genu CYP19 kodującego wspomniany enzym. Sugeruje...
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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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9,10-Dioxoanthracenyldithiocarbamates effectively inhibit the proliferation of non-small cell lung cancer by targeting multiple protein tyrosine kinases
PublicationAnthraquinones have attracted considerable interest in the realm of cancer treatment owing to their potent anticancer properties. This study evaluates the potential of a series of new anthraquinone derivatives as anticancer agents for non-small-cell lung cancer (NSCLC). The compounds were subjected to a range of tests to assess their cytotoxic and apoptotic properties, ability to inhibit colony formation, pro-DNA damage functions,...
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Genetic and biochemical determinants of serum concentrations of monocyte chemoattractant protein-1, a potential neural tube defect risk factor
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Structure, Mechanical, Thermal and Fire Behavior Assessments of Environmentally Friendly Crude Glycerol-Based Rigid Polyisocyanurate Foams
PublicationIn this work, rigid polyisocyanurate foams were prepared at partial substitution (0–70 wt%) of commercially available petrochemical polyol, with previously synthesized biopolyol based on crude glycerol and castor oil. Influence of the biopolyol content on morphology, chemical structure, static and dynamic mechanical properties, thermal insulation properties, thermal stability and flammability was investigated. Incorporation of...
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RF Multi-Functional Input-Reflectionless Dispersive-Delay Structure With Sharp-Rejection Filtering Using Channelization Techniques
PublicationA class of RF multi-functional input-reflectionless dispersive-delay structure (DDS) with linear-type in-band groupdelay variation and sharp-rejection bandpass-filtering capability is reported. It exploits a two-branch-channelized/balanced-type circuit with similar low-order reflective DDS units inside its channels, which are connected through input/output 3-dB quadrature wideband couplers. The adopted DDS unit is based on a coupledresonator...
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Binuclear Co(II), Zn(II) and Cd(II) tri-tert-butoxysilanethiolates. Synthesis, crystal structure and spectroscopic studies.
PublicationA series of Co(II), Zn(II) and Cd(II) complexes have been synthesized in reaction of respective metal tri-tert-butoxysilanethiolates with pyrazine 1 and 2 and 1,2-bis(2-pyridyl)ethylene 3–5. All compounds have been characterized by single-crystal X-ray structure determination, elemental analysis, FT-IR and thermogravimetry. Obtained complexes are bimetallic with the formula of [M{SSi(OtBu)3}2(μ-L)]2 and metal ions bridged by N,N′-spacer....
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Photocatalytic degradation and pollutant-oriented structure-activity analysis of carbamazepine, ibuprofen and acetaminophen over faceted TiO2
PublicationPhotocatalytic degradation of carbamazepine, ibuprofen, acetaminophen and phenol was studied in the presence of anatase photocatalyst, exposing three different crystal facets in the majority of {0 0 1}, {1 0 0} or {1 0 1}. It was found that octahedral anatase particles exposing {1 0 1} facets allow to achieve the best degradation and mineralization of all persistent organic pollutants. This confirms that the previous findings,...
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Influence of soil–structure interaction on seismic pounding between steel frame buildings considering the effect of infill panels
PublicationThe present research aims to study the influence of the soil-structure interaction (SSI) and existence or absence of masonry infill panels in steel frame structures on the earthquake-induced pounding-involved response of adjacent buildings. The study was further extended to compare the pounding-involved behavior versus the independent behavior of structures without collisions, focusing much on dynamic behavior of single frames....
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Insights into modification of lignocellulosic fillers with isophorone diisocyanate: structure, thermal stability and volatile organic compounds emission assessment
PublicationThis study presents an analysis of the structure and properties of different types of lignocellulosic fillers modified by isophorone diisocyanate (IPDI) to provide insights into the possibility of their application to the manufacturing of wood polymer composites (WPCs). Moreover, it deals with the environmental aspects of modified fillers, by assessment of volatile organic compounds (VOCs) emitted during modification, as well as...
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Synthesis, crystal structure and spectroscopic characterization of new anionic iridium(III) complexes and their interaction with biological targets
PublicationThe synthesis and characterisation of new anionic iridium(II) complexes (NH4)2[IrCl4(κ2N,N’-H2biim)]2 · 5H2O (1) and ((CH3)2NH2)[IrCl4(κ2N,N’-PyBIm)] · H2O (2) are presented in this article. Spectroscopic methods (1H, 13C and 15N NMR, FTIR, UV-Vis) were used to characterize these new complexes. Solid-state structural analysis (SC-XRD) of complexes 1 and 2 shows a slightly distorted octahedral geometry of Ir(III) ions, which is...
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A Novel Versatile Decoupling Structure and Expedited Inverse-Model-Based Re-Design Procedure for Compact Single-and Dual-Band MIMO Antennas
PublicationMultiple-input multiple-output (MIMO) antennas are considered to be the key components of fifth generation (5G) mobile communications. One of the challenges pertinent to the design of highly integrated MIMO structures is to minimize the mutual coupling among the antenna elements. The latter arises from two sources, the coupling in the free space and the coupling currents propagating on a ground plane. In this paper, an array of...
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Teicoplanin-Modified HPLC Column as a Source of Experimental Parameters for Prediction of the Anticonvulsant Activity of 1,2,4-Triazole-3-Thiones by the Regression Models
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Prediction of skin color, tanning and freckling from DNA in Polish population: linear regression, random forest and neural network approaches
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Quantitative structure–retention relationships in affinity high-performance liquid chromatography
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The influence of laser alloying on the structure and mechanical properties of AlMg5Si2Mn surface layers
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Hyperfine Structure Study of Several Lines of207Pb I – Part II
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Influence of chemical composition of amide block on the thermal properties and structure of terpolymers
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Fluorescent Tricyclic Analogues of Acyclovir and Ganciclovir. A Structure−Antiviral Activity Study
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Effects of Coulomb interaction on the electronic structure and lattice dynamics of the Mott insulatorFe2SiO4spinel
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Poly(vinyl alcohol)/GO-MMT nanocomposites: Preparation, structure and properties
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Enhancement of the structure stability of MOF‐5 confined to multiwalled carbon nanotubes
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Structure and elastic properties of Mg(OH)2from density functional theory
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Conformational analysis of N-isopropylbenzohydroxamic acids:Crystal structure, DFT and NMR studies
PublicationCelem pracy było znalezienie różnic strukturalnych dwóch wybranych kwasów N-izopropylobenzhydroksamowych, które rzutują na ich zaobserwowaną wcześniej zróżnicowaną reaktywność wobec odczynników elektrofilowych i porównanie ich budowy z budową znanych kwasów N-metylobenzhydroksamowych. Na podstawie analizy rentgenostrukturalnej monokryształu, obliczeń kwantowo-mechanicznych metodami ab initio oraz DFT w fazie gazowej oraz wyników...
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Elastic wave propagation in frame structure in the context of structural health monitoring
PublicationPraca dotyczy propagacji fal sprężystych r konstrukcji ramowej w ośrodku typu belka Timoszenki. Do obliczeń numerycznych wykorzystano wielowęzłowe spektralne elementy skończone klasy C0. Omówiono algorytm całkowania po czasie i sformułowano wnioski dotyczące liczby węzłów na długość fali.
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Deltorphin analogs restricted via a urea bridge: structure and opioid activity
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Deltorphin analogs restricted via a urea bridge: structure and opioid activity
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Optimal Shape Refurbishment of Distorted Dome Structure with Safeguarding of Member Stress
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