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Search results for: STRUCTURE
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Use of Restraints from Consensus Fragments of Multiple Server Models To Enhance Protein-Structure Prediction Capability of the UNRES Force Field
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Protein structure prediction with the UNRES force-field using Replica-Exchange Monte Carlo-with-Minimization; Comparison with MCM, CSA, and CFMC
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Physics-based protein-structure prediction using a hierarchical protocol based on the UNRES force field: Assessment in two blind tests
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Synthesis and antimicrobial activity of truncated fragments and analogs of citropin 1.1: The solution structure of the SDS micelle-bound citropin-like peptides
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Novel porous carbon/clay nanocomposites derived from kaolinite/resorcinol-formaldehyde polymer blends: synthesis, structure and sorption properties
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Pattern Recognition Methods in Evaluation of the Structure of the Laboratory Data Biominerals, Antioxidant Enzymes, Selected Biochemical Parameters, and Pulmonary Function of Welders
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(Cyclopentadienyl){(N,N-dimethylaminoethyl)cyclopentadienyl} complexes of zirconium: Crystal structure of [(η5-C5H5)(η5-C5H4CH2CH2NHMe2)ZrCl2]2[ZrCl6]
Publication(C5H5)ZrCl3 reaguje z [C5H4-CH2CH2NMe2]Li dając polimer koordynacyjny {(C5H5)(C5H4-CH2CH2NMe2)ZrCl2}n, który z kolei w reakcji z HCl daje żółtozielone kryształy [(η5-C5H5)(η5-C5H4CH2CH2NHMe2)ZrCl2]2[ZrCl6]. Ten ostatni związek został scharakteryzowany za pomocą widm NMR oraz przy użyciu rentgenowskiej analizy strukturalnej. Utworzenie w/w związku wskazuje na oderwanie grup C5H5 oraz C5H4-CH2CH2NMe2 od centrum metalicznego Zr(IV).
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Influence of an Electronic Structure of N-TiO2 on Its Photocatalytic Activity towards Decomposition of Acetaldehyde under UV and Fluorescent Lamps Irradiation
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Structure of single KL0–, double KL1–, and triple KL2 − ionization in Mg, Al, and Si targets induced by photons, and their absorption spectra
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Efficiency of new method of removing noisy background from the sequence of MRI scans depending on structure elements used to morphological processing
PublicationPrzedstawiono nową metodę usuwania zaszumionego tła z sekwencji skanów MRI. Każdy skan zawiera przekrój mózgu i tło, oba zaszumione. Tło należy wykluczyć z dalszej analizy. Eliminacji tła dokonano dzięki zastosowaniu opisanego algorytmu wykorzystującego podstawowe operacje morfologiczne: dylację, erozję, otwarcie i zamknięcie do uprzednio zbinaryzowanych zbiorów MRI. Zaprezentowano wyniki przetwarzania otrzymane dla różnych kształtów...
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Novel NK1R-Targeted 68Ga-/177Lu-Radioconjugates with Potential Application against Glioblastoma Multiforme: Preliminary Exploration of Structure–Activity Relationships
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Optical investigation of molecular structure of sophisticated materials forphotonics. Photonics Applications in Astronomy, Communications, Industry and High Energy Physics Experiments.
PublicationZastosowano komplementarne metody optyczne: spektroskopię ramanowską oraz spektroskopię w podczerwieni do badania reakcji zachodzących w czasie wytwarzania polimerów hybrydowych metodą zol-żel. Otrzymane rezultaty umożliwiły uszczegółowienie opisu reakcji hydrolizy monomerów w trakcie żelowania.
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Structure-function analysis of decay-accelerating factor: identification ofresidues important for binding of the Escherichia coli Dr adhesin and complement regulation
PublicationZidentyfikowano ważne dla wiązania adhezyny Dr uropatogennych Escherichiacoli reszty aminokwasowe w ludzkim receptorze DAF SCR-3.
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Towards the Application of Structure-Property Relationship Modeling in Materials Science: Predicting the Seebeck Coefficient for Ionic Liquid/Redox Couple Systems
PublicationThis work focuses on determining the influence of both ionic liquid (IL) type and redox couple concentration on Seebeck coefficient values of such a system. The quantitative structure property relationship (QSPR) and read-across techniques are proposed as methods to identify structural features of ILs (mixed with LiI/I2 redox couple), which have the most influence on the Seebeck coefficient (Se) values of the system. ILs consisting...
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Prediction of protein structure with the coarse-grained UNRES force field assisted by small X-ray scattering data and knowledge-based information
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Synthesis, Molecular Structure, Anticancer Activity, and QSAR Study of N-(aryl/heteroaryl)-4-(1H-pyrrol-1-yl)Benzenesulfonamide Derivatives
PublicationA series of N-(aryl/heteroaryl)-4-(1H-pyrrol-1-yl)benzenesulfonamides were synthesized from 4-amino-N-(aryl/heteroaryl)benzenesulfonamides and 2,5-dimethoxytetrahydrofuran. All the synthesized compounds were evaluated for their anticancer activity on HeLa, HCT-116, and MCF-7 human tumor cell lines. Compound 28, bearing 8-quinolinyl moiety, exhibited the most potent anticancer activity against the HCT-116, MCF-7, and HeLa cell lines,...
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Influence of chemical structure on physicochemical properties and thermal decomposition of the fully bio-based poly(propylene succinate-co-butylene succinate)s
PublicationIn this work, two polyesters and four copolyesters were studied. All materials were synthesized to obtain the monomers dedicated for thermoplastic polyurethane elastomers. For this type of PUR, the monomers should characterize by appropriate selected physicochemical properties and macromolecular structure distribution, which depends on synthesis conditions. The study of chemical structure with extensive and knowledgeable analysis...
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The effect of polyamide PA12 and polyester PBT blocks' lengths on the structure and propertries of multiblock terpoly(amide-block-ester-block-amide) (TPAEA)
PublicationThe ternary multiblock system terpoly(amide-b-ester-b-amide) (TPAEA) of the chemical structure: poly[(oligoamide-6.36)-block-(tetramethylene terephthalate)-block-laurolactam)] -(PA6.36-b-PBT-b-PA12)n- has been obtained (Table 1). In this system the third component (PBT block here), characterized with the proper molecular weight, is dissolved in hard phase of PA12 blocks and partially dissolved in soft phase of PA6.36. The effects...
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Group-9 Transition-Metal Suboxides Adopting the Filled-Ti2Ni Structure: A Class of Superconductors Exhibiting Exceptionally High Upper Critical Fields
PublicationTi2Ni and the related η-carbide structure are known to exhibit various intriguing physical properties. The Ti2Ni structure with the cubic space group Fd3̅m is surprisingly complex, consisting of a unit cell with 96 metal atoms. The related η-carbide compounds correspond to a filled version of the Ti2Ni structure. Here, we report on the structure and superconductivity in the η-carbide-type suboxides Ti4M2O with M = Co, Rh, and Ir....
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Morphology and internal structure of small-scale washovers formed in the coastal zone of the semi-enclosed tideless basin, Gulf of Gdańsk, Baltic Sea
PublicationThis study explores the morphological features and internal structure of small-scale washovers along the southeastern Baltic Sea coast, providing insights into these most widespread yet often neglected deposits in the recent research of geomorphological and sedimentary record of storm surges. A 15-year-long record of morphological changes of the coast was acquired from regional orthophotos to analyse their geometry and spatial...
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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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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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Machine learning-based prediction of residual drift and seismic risk assessment of steel moment-resisting frames considering soil-structure interaction
PublicationNowadays, due to improvements in seismic codes and computational devices, retrofitting buildings is an important topic, in which, permanent deformation of buildings, known as Residual Interstory Drift Ratio (RIDR), plays a crucial role. To provide an accurate yet reliable prediction model, 32 improved Machine Learning (ML) algorithms were considered using the Python software to investigate the best method for estimating Maximum...
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Application of MARKAL model to optimisation of electricity generation structure in Poland in the long-term time horizon. Part II. Model and forecasts assumptions
PublicationIn this paper, the next in a series of publications on the subject, assumptions are presented of a power system development model in terms of electricity generation technology infrastructure in Poland, in the long term perspective until 2060. The model is based on the mathematical structure of the MARKAL optimization package. Among other things developed are a forecast of the final demand for electricity and heat, the current...
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Dependence between Ionic Liquid Structure and Mechanism of Visible-Light-Induced Activity of TiO2 Obtained by Ionic-Liquid-Assisted Solvothermal Synthesis
PublicationBecause of the tremendous structural diversityof ionic liquids (ILs), simple transfer of observations performed for one IL used for IL-TiO2 preparation on different samples is not possible. Therefore, four ionic liquids, all containing distinct nitrogen-bearing organic cations (pyridinium, pyrrolidinium, ammonium, imidazolium), were used for the first time for the preparation of IL-TiO2 composites. The role of the individual IL...
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Structural Variety of Cobalt(II), Nickel(II), Zinc(II), and Cadmium(II) Complexes with 4,4′-Azopyridine: Synthesis, Structure and Luminescence Properties
PublicationSelf-assembled bi- and polymetallic complexes of CoII, NiII, ZnII, and CdII were obtained by the reaction of 4,4′-azopyridine (azpy) with metal tri-tert-butoxysilanethiolates (Co, 1; Cd, 2), acetylacetonates (Ni, 3; Zn, 4), and acetates (Cd, 5). All compounds were characterized by single-crystal X-ray structure analysis, elemental analysis, FTIR spectroscopy, and thermogravimetry. Complexes 1, 2 and 4, 5 exhibit diverse structural...
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Structure and performance properties of environmentally-friendly biocomposites based on poly(ɛ-caprolactone) modified with copper slag and shale drill cuttings wastes
PublicationThe potential application of two types of industrial wastes, drill cuttings (DC) and copper slag (CS), as silica-rich modifiers of poly(ɛ-caprolactone) (PCL) was investigated. Chemical structure and physical properties of DC and CS fillers were characterized using X-ray diffractometer, X-ray fluorescence spectroscopy, particle size and density measurements. PCL/DC and PCL/CS composites with a variable content of filler (5 to 50...
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Interrelationship between total volatile organic compounds emissions, structure and properties of natural rubber/polycaprolactone bio-blends cross-linked with peroxides
PublicationNatural rubber/polycaprolactone (NR/PCL) bio-based blends with different organic peroxides were prepared using an internal batch mixer and subsequently cross-linked at 170°C. Two types of commonly used organic peroxides, dicumyl peroxide and di(tert-butylperoxyisopropyl)benzene peroxide, were applied as free-radical initiator. Cross-linking efficiency of NR/PCL blends were investigated using oscillating disc rheometer measurements,...
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Structure and the space vector modulation for a medium-voltage power-electronic-transformer based on two seven-level cascade H-bridge inverters
PublicationThis study presents the structure and the space vector pulse-width modulation (SVPWM) for power electronic transformer (PET) based on two seven-level cascade H-bridge (CHB) inverters. The DC links of CHB inverters are coupled with nine dual-active bridge (DAB) converters with medium-frequency transformers. The DC-link voltages are equalised with two methods – through the control of DAB voltages...
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Structure and properties comparison of poly(ether-urethane)s based on nonpetrochemical and petrochemical polyols obtained by solvent free two-step method
PublicationThe application of thermoplastic polyurethanes (TPU) is becoming more and more extensive, and the decreasing of used petrochemical monomers and reduction of energy for the polymerization and processing processes is getting increasingly important. In this paper, we confirmed the positive influence of high bio-based monomers contents (by replacing petrochemical polyol and glycol by bio-based counterparts) on processing and properties...
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Similarities and differences in d6 low-spin ruthenium, rhodium and iridium half-sandwich complexes: synthesis, structure, cytotoxicity and interaction with biological targets
PublicationIn this paper, we discussed the similarities and diferences in d6 low-spin half-sandwich ruthenium, rhodium and iridium complexes containing 2,2′-biimidazole (H2biim). Three new complexes, {[RuCl(H2biim)(η6 -p-cymene)]PF6}2·H2O (1), [(η5 - Cp)RhCl(H2biim)]PF6 (2), and [(η5 -Cp)IrCl(H2biim)]PF6 (3), were fully characterized by CHN, X-ray difraction analysis, UV–Vis, FTIR, and 1 H, 13C and 15N NMR spectroscopies. The complexes exhibit...
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Copper(II) Complexes with 1-(Isoquinolin-3-yl)heteroalkyl-2-ones: Synthesis, Structure and Evaluation of Anticancer, Antimicrobial and Antioxidant Potential
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Reversed-phase and normal-phase thin-layer chromatography and their application to the lipophilicity prediction of synthetic pyrethroids based on quantitative structure–retention relationships
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Water vapor induced self-assembly of islands/honeycomb structure by secondary phase separation in polystyrene solution with bimodal molecular weight distribution
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A New Phenylalanine Derivative Acts as an Antagonist at the AMPA Receptor GluA2 and Introduces Partial Domain Closure: Synthesis, Resolution, Pharmacology, and Crystal Structure
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Quantitative structure activity relationships for the electron transfer reactions ofAnabaenaPCC 7119 ferredoxin-NADP+oxidoreductase with nitrobenzene and nitrobenzimidazolone derivatives: mechanistic implications
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5- epi -Incensole: synthesis, X-ray crystal structure and absolute configuration by means of ECD and VCD studies in solution and solid state
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Crystal structure and initial characterization of a novel archaeal-like Holliday junction-resolving enzyme from Thermus thermophilus phage Tth15-6
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Formation of Secondary and Supersecondary Structure of Proteins as a Result of Coupling Between Local and Backbone-Electrostatic Interactions: A View Through Cluster-Cumulant Scope
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Investigation of the Effects of Primary Structure Modifications within the RRE Motif on the Conformation of Synthetic Bovine Herpesvirus 1‐Encoded UL49.5 Protein Fragments
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Effect of ionic size of dopants on the lattice structure, electrical and electrochemical properties of La2−xMxNiO4+δ (M = Ba, Sr) cathode materials
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Striking influence of chain structure of polyethylene on the formation of cup-stacked carbon nanotubes/carbon nanofibers under the combined catalysis of CuBr and NiO
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Empty in summer, crowded during migration? Structure of assemblage, distribution pattern and habitat use by bats (Chiroptera: Vespertilionidae) in a narrow, marine peninsula
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What determines export structure in the EU countries? The use of gravity model in international trade based on the panel data for the years 1995-2015
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Modification of quaternary structure of Candida albicans GlcN-6-P synthase and its desensitization to inhibition by UDP-GlcNAc by site-directed mutagenesis
PublicationSite-directed mutagenesis of the CaGFA1 gene encoding glucosamine-6-phosphate synthase from Candida albicans was performed. Desensitization of the enzyme to inhibition by UDPGlcNAc was achieved upon T487I and H492F substitutions at the UDP-GlcNAc binding site, exchange of D524, S525 and S527 for Ala at the dimer:dimer interface and construction of the tail-lock array (L434R and L460A) at the C-tail region. The first two sets if...
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Small-Angle Neutron Scattering Study of the Structure of Mixed Micellar Solutions Based on Heptaethylene Glycol Monotetradecyl Ether and Cesium Dodecyl Sulfate
PublicationThe micellization in mixed aqueous systems based on a nonionic surfactant, heptaethylene glycol monotetradecyl ether (C14E7), and an anionic surfactant, cesium dodecyl sulfate, has been investigated by small-angle neutron scattering. Preliminary data on the behavior of the C14E7 aqueous solutions (with three concentrations, 0.17, 0.5, and 1%) mixed with a small amount of anionic surfactant, cesium dodecyl sulfate, are reported.
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A Novel [4+2] Cycloaddition Reaction Involving Lawesson’s Reagent. Structure and Specific Fragmentations of a New Cyclic 1,2-Thiaphosphinane-4-one
PublicationA crude morpholine enamine of acetone treated with Lawesson’s reagent unexpectedly yielded a six-membered thiaphosphinane-4-one. This compound is the first example of a new class of heterocycles. It has been proven that it is formed from 4-methyl-2-morpholino-1,3-pentadiene which is usually present in crude morpholine enamine batches. A mechanism of this regioselective reaction was postulated and a characteristic chair-like conformation...
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Practical Approach to Large-Scale Electronic Structure Calculations in Electrolyte Solutions via Continuum-Embedded Linear-Scaling Density Functional Theory
PublicationWe present the implementation of a hybrid continuum-atomistic model for including the effects of a surrounding electrolyte in large-scale density functional theory (DFT) calculations within the Order-N Electronic Total Energy Package (ONETEP) linear-scaling DFT code, which allows the simulation of large complex systems such as electrochemical interfaces. The model represents the electrolyte ions as a scalar field and the solvent...
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Budowa niskokalorycznych strukturyzowanych lipidów otrzymanych na drodze enzymatycznego przeestryfikowania oleju rzepakowego i oleiny palmowej kwasem behenowym. The structure of low-calorie structured lipids obtained by enzymatic interestrification of rapeseed oil and palm oil with behenoic acid.
PublicationNiskokaloryczne strukturyzowane lipidy otrzymano na drodze wbudowywania kwasu behenowego, charakteryzującego się niską strawnością, w pozycje sn-1,3 triacylogliceroli dwóch rodzajów oleju rzepakowego oraz oleiny polmowej. Reakcje acydolizy przeprowadzono w obecności biokatalizatora Lipozyme RM IM przez 3 godziny w temp. 72st.C. Otrzymane produkty po usunięciu wolnych kwasów tłuszczowych rozdzielono w kolumnie chromatograficznej...
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The influence of amorphous macrodiol, diisocyanate type and l-ascorbic acid modifier on chemical structure, morphology and degradation behavior of polyurethanes for tissue scaffolds fabrication
PublicationStudies described in this work were related to the bulk synthesis and characterization of polyurethanes (PURs) obtained with the use of cyclic 4,4′-methylene bis(cyclohexyl isocyanate) (HMDI) or linear 1,6-hexamethylene diisocyanate (HDI), amorphous α,ω-dihydroxy(ethylene-butylene adipate) macrodiol (PEBA), 1,4-butandiol (BDO) chain extender and dibutyltin dilaurate (DBTDL) catalyst. Obtained PURs were modified with l-ascorbic...