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Influence of synthesis conditions on glass formation, structure and thermal properties in the Na 2 O-CaO-P 2 O 5 system doped with Si 3 N 4 and Mg
PublicationOxynitride phosphate glasses and glass-ceramics were prepared using new synthesis routes for phosphate glasses. Materials were melted from pre-prepared glass samples in the system Na-Ca-P-O with addition of Mg and/or Si3N4 powders under different preparation conditions. The melting process was conducted at 1000–1500 °C either under air or nitrogen atmosphere to obtain materials with different nitrogen content. Their topography...
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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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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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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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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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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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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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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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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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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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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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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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Iminodiacetate complex of cobalt(II) – Structure, physicochemical characteristics, biological properties and catalytic activity for 2-chloro-2-propen-1-ol oligomerization
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Direct measurements, numerical predictions and simple formula estimations of welding-induced biaxial residual stresses in a full-scale steel stiffened plate structure
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Least absolute shrinkage and selection operator and dimensionality reduction techniques in quantitative structure retention relationship modeling of retention in hydrophilic interaction liquid chromatography
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A DFT/TD DFT study of the structure and spectroscopic properties of 5-methyl-2-(8-quinolinyl)benzoxazole and its complexes with Zn(II) ion
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Parametrization of Backbone−Electrostatic and Multibody Contributions to the UNRES Force Field for Protein-Structure Prediction from Ab Initio Energy Surfaces of Model Systems
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Molecular mechanism of retention in reversed-phase high-performance liquid chromatography and classification of modern stationary phases by using quantitative structure–retention relationships
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Quantitative structure—retention relationships of some steroid and phenanthrene derivatives on cyano-, reversed-phase, and normal-phase thin-layer chromatography stationary phases
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Mosaic Structure of p1658/97, a 125-Kilobase Plasmid Harboring an Active Amplicon with the Extended-Spectrum β-Lactamase Gene bla SHV-5
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Exploring novel Cd(ii) complexes with 5-methyl-4-imidazolecarboxaldehyde: synthesis, structure, computational insights, and affinity to DNA through switchSense methodology
PublicationA series of four Cd(II) complexes with 5-methyl-4-imidazolecarboxaldehyde (L) with different inorganic anions within or outside the coordination sphere of general formula: [CdCl2 L2 ] (1), [CdBr2 L 2] (2), [CdI2L 2] (3), and [CdL4 ](PF6 )2 ·3H2 O (4) was synthesized through one-step and two-step reactions, respectively. All complexes were obtained as colorless crystals without the need for recrystallization and exhibited solubi- lity...
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Synthesis and Structure of Novel Copper(II) Complexes with N,O- or N,N-Donors as Radical Scavengers and a Functional Model of the Active Sites in Metalloenzymes
PublicationToevaluatetheantioxidantactivityofpotentialsyntheticenzymemimetics,wepreparednewfivecopper(II)complexesviaaself‐assemblymethodandnamedthem[Cu(2‐(HOCH2)py)3](ClO4)2(1),[Cu(2‐(HOCH2)py)2(H2O)2]SiF6(2),[Cu2(2‐(HOCH2CH2)py)2(2‐(OCH2CH2)py)2](ClO4)2(3),[Cu(pyBIm)3](BF4)2∙1.5H2O(4)and[Cu(py2C(OH)2)2](ClO4)2(5).ThesyntheticprotocolinvolvedN,O‐ orN,N‐donors:2‐(hydroxymethyl)pyridine(2‐(HOCH2)py),2‐(hydroxyethyl)pyridine(2‐(HOCH2CH2)py),2‐(2‐pyridyl)benzimidazole(pyBIm),di(2‐pyridyl)ke‐tone(py2CO).TheobtainedCu(II)complexeswerefullycharacterisedbyelementalanalysis,FTIR,EPR,UV‐Vis,single‐crystalX‐raydiffractionandHirshfeldsurfaceanalysis.Crystallographicandspectroscopicanalysesconfirmedchromophoresofbothmonomeric({CuN3O3}(1),{CuN2O4}(2),{CuN6}(4),{CuN4O2}(5))anddimericcomplex({CuN2O3}(3)).Mostoftheobtainedspeciespos‐sessedadistortedoctahedralenvironment,exceptdimer3,whichconsistedoftwocoppercentreswithsquarepyramidalgeometries.Thewater‐solublecompounds(1,3and5)wereselectedforbiologicaltesting.Theresultsofthestudyrevealedthatcomplex1insolutionsdisplayedbetterradicalscavengingactivitythancomplexes3,5andfreeligands.Therefore,complex1hasbeenselectedforfurtherstudiestotestitsactivityasanenzymemimetic.Thechosencompoundwastestedontheerythrocytelysateoftwogroupsofpatientsafterundergoingchemotherapyandchemoradiotherapy.Theeffectofthetestedcompound(1)onenzymeactivitylevels(TAS,SODandCAT)suggeststhattheselectedcomplexcanbetreatedasafunctionalmimeticoftheenzymes.
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Novel 2-alkythio-4-chloro-N-[imino(heteroaryl)methyl]benzenesulfonamide Derivatives: Synthesis, Molecular Structure, Anticancer Activity and Metabolic Stability
PublicationA series of novel 2-alkythio-4-chloro-N-[imino-(heteroaryl)methyl]benzenesulfonamide derivatives, 8–24, were synthesized in the reaction of the N-(benzenesulfonyl)cyanamide potassium salts 1–7 with the appropriate mercaptoheterocycles. All the synthesized compounds were evaluated for their anticancer activity in HeLa, HCT-116 and MCF-7 cell lines. The most promising compounds, 11–13, molecular hybrids containing benzenesulfonamide...
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Discussion on “Dynamic soil-structure interaction: A three-dimensional numerical approach and its application to the Lotung case study”. Poor performance of the HSS model
PublicationThe Hardening Soil Small (HSS) is a constitutive model being extension to the well established Hardening Soil Model (HS) accounting for the nonlinearity of small strain stiffness. It is implemented in commercial finite element computer codes for geotechnical analyses and used widely in research and design. The article deals with a problem known as overshooting after very small load reversals. It induces much higher stiffness than...
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The structure of dimethylsulfoxide-solvated magnesium and calcium ions in solution and the solid state, and overview of the coordination chemistry of hydrated and solvated alkaline earth metal ions
PublicationOznaczono strukturę w stanie stałym i ciekłym solwatowanych jonów magnezu i wapnia w dimetylosulfotlenku. Stwierdzono, ze jony te tworzą sześciokoordynacyjne solwaty ze średnią długością wiązań Mg-O i Ca-O 2.062(4) i 2.303(5)A. Przegląd literaturowy ukazał, że jony berylu i magnezu we wszystkich rozpuszczalnikach tworzą odpowiednio cztero- i sześciokoordynacyjne solwaty, podczas gdy jony wapnia i strontu istnieją jako ośmiokoordynacyjne...
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Tri-tert-butoxysilanethiolate complexes of manganese(II) with chelating heterocyclic bases - Structure of compounds with a MnN2O2S2 or MnN2OS2 kernel and MeOH within the coordination sphere
PublicationNieliczna, do tej pory, grupa tiolanowych kompleksów manganu (II) wzbogaciła się o układy wywodzące się z tri-tert-butoksysilanotiolu jako źródła liganda. Połączenia te można ustabilizować wprowadzając N-donorowe ligandy chelatujące takie jak 2,2'-bipirydyl (bipy), 1,10-fenantrolina (phen) czy też 2,9-dimetylo-1,10-fenantrolina (neo).Skład związków[(tBuO)3SiS]2Mn(bipy) (2), [(tBuO)3SiS]2Mn(phen)(MeOH)] (3), [(tBuO)3SiS]2Mn(phen)]...
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EFFECTS OF DOPING ON STRUCTURE AND PHASE TRANSITION OF HIGH TEMPERATURE PROTON CONDUCTOR LaNb1-xMxO4-σ (M=As, Sb, V, Ta AND X=0,05 TO 0,3)
PublicationIn this work synthesis of lanthanum orthoniobate has been done. Doping by arsenic, antimony, vanadium or tantalum in 5% to 30% have been introduced. The relationship between doping type and percentage and structural properties of the material have been investigated.
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A Hierarchical Multiscale Approach to Protein Structure Prediction: Production of Low‐Resolution Packing Arrangements of Helices and Refinement of the Best Models with a United‐Residue Force Field
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Structure, physicochemical and biological properties of new complex salt of aqua-(nitrilotriacetato-N,O,O′,O″)-oxidovanadium(IV) anion with 1,10-phenanthrolinium cation
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Synthesis and structure of selected quaternary N-(1,4-anhydro-5-deoxy-2,3-O-isopropylidene-D,L-ribitol-5-yl)ammonium salts.
PublicationOpracowano metody otrzymywania czwartorzędowych soli amoniowych, pochodnych rybitolu, zawierających reszty: pirydyny, 2-metylopirydyny, 3-karbamoilopirydyny, 4-(N,N-dimetyloamino)pirydyny, chinoliny oraz dwóch amin alifatycznych trimetyloaminy i trietyloaminy. Związki te powstają w reakcji 1,4-anhydro-2,3-O-izopropylideno-5-O-tozylo-D,L-rybitolu z odpowiednimi zasadami azotowymi.
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On the complex formation of iron(III) bromide in the space-demanding solvent N,N'-dimethylpropyleneurea and the structure of the trisbromoiron(III) complex i solution and crystalline state
PublicationPrzeprowadzono badania kalorymetryczne równowag kompleksów koordynacyjnych jonu żelaza(III) z jonami bromkowymi w DMPU. Stwierdzono, że w DMPU powstają trzy: mono-, di- i tribromkowe kompleksy żelaza(III) a ich powstawanie jest uwarunkowane zmianą entropii. Badania krystalograficzne dowiodły, że FeBr3 w roztworze DMPU ma konfigurację płaskiego trójkąta równobocznego, żadna cząsteczka rozpuszczalnika nie jest związana z jonem metalu,...
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A study of the structure of mixed micellar solutions based on heptaethylene glycol monotetradecyl ether and sodium (lithium) dodecyl sulfate by the small-angle neutron scattering method
PublicationZbadano micelizację w układach mieszanych bazujących na nowym surfaktancie niejonowym, heptaoksyetylenowanym alkoholu tetradecylowym (C14E7) i surfaktantach anionowych, dodecylosiarczanie sodu, decylosiarcznie sodu oraz dodecylosiarcznie litu za pomocą metody niskokątowego rozproszenia neutronów.Przedstawione zostały wstępne wyniki zachowania wodnych roztworów C14E7 (o dwóch stężeniach 0,17 i 0,50%) przy niewielkim udziale trzech...
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Wild bees along an urban gradient: winners and losers
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Never ending story: a lesson in using sampling efficiency methods with ground beetles
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Composition and antimicrobial activity of fatty acids detected in the hygroscopic secretion collected from the secretory setae of larvae of the biting midge Forcipomyia nigra (Diptera: Ceratopogonidae)
PublicationThe hygroscopic secretion produced by the secretory setae of terrestrial larvae of the biting midge Forcipomyia nigra (Winnertz) was analysed using gas chromatography coupled with mass spectrometry (GC-MS). The viscous secretion is stored at the top of each seta and absorbs water from moist air. GC-MS analyses (four independent tests) showed that the secretion contained 12 free fatty acids, the most abundant of which were oleic...
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Studies on localization and protein ligands of Galleria mellonella apolipophorin III during immune response against different pathogens
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Modeling SARS‐CoV‐2 proteins in the CASP‐commons experiment
PublicationCritical Assessment of Structure Prediction (CASP) is an organization aimed at advancing the state of the art in computing protein structure from sequence. In the spring of 2020, CASP launched a community project to compute the structures of the most structurally challenging proteins coded for in the SARS-CoV-2 genome. Forty-seven research groups submitted over 3000 three-dimensional models and 700 sets of accuracy estimates on...
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Edible Lepidoptera as human foods – a comprehensive review
PublicationAs the global population continues to grow, traditional protein sources like meat and fish are becoming increasingly unsustainable due to their environmental impact. Edible insects, on the other hand, are highly nutritious, require minimal resources to produce, and emit significantly fewer greenhouse gases than traditional livestock. Lepidoptera, one of the most diverse insect orders, contains some popular edible species that have...
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Area-Averaged Surface Moisture Flux over Fragmented Sea Ice: Floe Size Distribution Effects and the Associated Convection Structure within the Atmospheric Boundary Layer
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Adjustable fractional-delay filters utilizing the Farrow structure and multirate techniques. [Przestrajalne filtry o opóźnieniu ułamkowym wykorzystujące strukturę Farrowa i techniki wieloszybkościowe]
PublicationDo efektywnej realizacji ułamkowo opóźniających, przestrajalnych filtrów FIR (o skończonej odpowiedzi impulsowej) można wykorzystywać strukturę Farrowa. Jednakże, niezależnie od efektywności w porównaniu z innymi strukturami, jej złożoność implementacyjna szybko rośnie ze wzrostem szerokości pasma filtru. Celem zredukowania złożoności numerycznej, zaproponowano podejście wieloszybkościowe. W tym podejściu sygnał wejściowy jest...
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Crystal structure, DFT-study and NLO properties of the novel copper(I) nitrate π,σ-coordination compound based on 1-allyl-3-norbornan-thiourea
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Wpływ budowy chemicznej na zmiany właściwości mechanicznych i termomechanicznych elastomerów biopoliuretanowych = The influence of chemical structure on mechanical and thermomechanical properties of cast biopolyurethane elastomers
PublicationPrzedmiotem niniejszej pracy są elastomery biopoliuretanowe otrzymywane metodą dwuetapową, tzw. prepolimerową, z wykorzystaniem surowców bio-pochodnych. Zbadano wpływ różnych małocząsteczkowych przedłużaczy łańcucha prepolimerowego: 1,2-biopropanodiolu oraz 1,3-biopropanodiolu na strukturę chemiczną i właściwości mechaniczne (warunki statyczne i dynamiczne) elastomerów biopoliuretanowych. Ponadto, wykorzystano również inny surowiec...
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Implementation of Molecular Dynamics and Its Extensions with the Coarse-Grained UNRES Force Field on Massively Parallel Systems: Toward Millisecond-Scale Simulations of Protein Structure, Dynamics, and Thermodynamics
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