Miracle-dz/UniFAR-FTUs huggingface dataset:
Structure-Function Analysis of Arg-Gly-Asp Helix Motifs in αvβ6 Integrin Ligands*

Data relating to the structural basis of ligand recognition by integrins are limited. Here we describe the physical requirements for high affinity binding of ligands to αvβ6. By combining a series of structural analyses with functional testing, we show that 20-mer peptide ligands, derived from high affinity ligands of αvβ6 (foot-and-mouth-disease virus, latency associated peptide), have a common structure comprising an Arg-Gly-Asp motif at the tip of a hairpin turn followed immediately by a C-terminal helix. This arrangement allows two conserved Leu/Ile residues at Asp+1 and Asp+4 to be presented on the outside face of the helix enabling a potential hydrophobic interaction with the αvβ6 integrin, in addition to the Arg-Gly-Asp interaction. The extent of the helix determines peptide affinity for αvβ6 and potency as an αvβ6 antagonist. A major role of this C-terminal helix is likely to be the correct positioning of the Asp+1 and Asp+4 residues. These data suggest an explanation for several biological functions of αvβ6 and provide a structural platform for design of αvβ6 antagonists.
In situ Characterization of SiO2 Nanoparticle Biointeractions Using BrightSilica

By adding a gold core to silica nanoparticles (BrightSilica), silica‐like nanoparticles are generated that, unlike unmodified silica nanoparticles, provide three types of complementary information to investigate the silica nano‐biointeraction inside eukaryotic cells in situ. Firstly, organic molecules in proximity of and penetrating into the silica shell in live cells are monitored by surface‐enhanced Raman scattering (SERS). The SERS data show interaction of the hybrid silica particles with tyrosine, cysteine and phenylalanine side chains of adsorbed proteins. Composition of the biomolecular corona of BrightSilica nanoparticles differs in fibroblast and macrophage cells. Secondly, quantification of the BrightSilica nanoparticles using laser ablation inductively coupled plasma mass spectrometry (LA‐ICP‐MS) micromapping indicates a different interaction of silica nanoparticles compared to gold nanoparticles under the same experimental conditions. Thirdly, the metal cores allow the investigation of particle distribution and interaction in the cellular ultrastructure by cryo nanoscale X‐ray tomography (cryo‐XT). In 3D reconstructions the assumption is confirmed that BrightSilica nanoparticles enter cells by an endocytotic mechanism. The high SERS intensities are explained by the beneficial plasmonic properties due to agglomeration of BrightSilica. The results have implications for the development of multi‐modal qualitative and quantitative characterization in comparative nanotoxicology and bionanotechnology.
Aging marker profile in cachaça is influenced by toasted oak chips

Cachaca is the most important distilled spirit in Brazil and the fourth most consumed in the world. Aging is not mandatory for cachaca. When aging is carried out, casks generally do not undergo the final wood toasting. However the level of thermal degradation of wood influences the formation of new chemical compounds, which are released during the aging process and improve the quality of the spirit. The objective of this study was to verify the influence of origin of wood and toasting intensity of oak chips on the profile of aging markers in cachaca. Staves of oak wood from the forests of Allier, Vosges and Nievre (France) were milled and screened at 9 mesh. The chips underwent light, medium and heavy toasting. The toasted chips were added to cachaca (1 g/L) and kept in a closed system at room temperature, without agitation, for 15 days. The aging congeners (gallic acid, 5-hydroxymethylfurfural, furfural, vanillin, vanillic acid, syringaldehyde, sinapaldehyde, syringic acid and coniferaldehyde) were analysed using HPLC. The increase in toasting intensity enhanced the content of the aging markers in cachaca, especially syringic acid, vanillin, syringaldehyde, coniferaldehyde and sinapaldehyde. The generation of aging marker compounds was influenced only by the toasting intensity and not by the origin of the oak wood. Copyright © 2015 The Institute of Brewing & Distilling
Reactions of Rydberg states of molecular hydrogen

The Rydberg state reaction H*2+H2→H+3+H+e− was studied by exciting the (X 2∑+g)np,v=0,J Rydberg states with n=30–70 by double resonance excitation via the E,F 1∑+g,v=0,J=1 level and by detecting the product ions or electrons. The results are consistent with the reaction occurring between the ion core of the Rydberg molecule and the ground state molecule, with the Rydberg electron acting as a spectator. Thus, these reactions can be used to provide information on the analogous ion–molecule reactions, and the possibility of using the Rydberg state reactions to study the rotational state dependence of the corresponding ion–molecule reactions is discussed.
Edge element-scattering amplitude solution to electromagnetic leakage into shielding enclosures

A numerical technique, of interest to EMI/C (electromagnetic interference and compatibility) engineers, is presented for modeling electromagnetic leakage into arbitrary structures. The technique combines the finite element method (FEM) with the asymptotic form of the scattered field. Specifically, the edge-based FEM is used to formulate the fields inside a truncating boundary, while the scattered field in the external domain is described by an outward traveling spherical or cylindrical wave with unknown amplitude. Numerical examples that show the validity and efficiency of the method are presented. <<ETX>>
Fractional and Physico-Chemical Analysis of Soda-AQ Lignin by Successive Extraction with Organic Solvents from Oil Palm EFB Fiber

Abstract A soda-anthraquinone (AQ) lignin, derived from oil palm empty fruit bunch (EFB), was fractionated by successive extraction with dichloromethane, n-propanol, and methanol-dichloromethane (7/3, v/v). The fractionation resulted in four lignin fractions of increasing molecular weight from 2630 (fraction 1) to 4380 g mol−1 (fraction 4). The lower-molecular-weight fractions showed high contents of carbonyl groups and high molar ratio of noncondensed syringyl/guaiacyl units, while the higher-molecular-weight fractions appeared to have high thermal stability.
Voltage drop in an (AlxGa1−x)0.5In0.5P light-emitting diode probed by Kelvin probe force microscopy

The authors report on quantitative investigations of the voltage drop across the heterostructure layer sequence of an operating AlGaInP light-emitting diode via Kelvin probe force microscopy for different external biases between −2.0 and +1.86V. In the low voltage regime, most of the voltage drops in the active layer. For bias voltages above +1.5V, however, they found an additional voltage drop on the p side of the device, which reduces the power efficiency of the light-emitting diode.
Analysis of Dielectronic Recombination Transitions for Highly Charged Iron Ions

The X-ray spectra emitted from highly charged Fe ions impacted by an electron beam with an energy ranging from 4.3 to 8.5 keV were measured in the Tokyo Electron Beam Ion Trap (EBIT). To analyze the observed spectra, cross sections for dielectronic recombination of KLn states were calculated for the range 4.3 ∼ 6.6 keV by the use of the distorted wave method. By comparing the convoluted cross sections with the experimental spectra, close agreement was obtained, and we identified He-like Fe as a dominant component (74%) in a mixture also containing Li-like ions (18%) and Be-like ions (8%). The ion density was estimated to be 6.5 ∼ 8.5 × 10 8 cm −3 .
Enzymatic depolymerization of lignin by laccases

More than half of platform petrochemicals are aromatic, whereas the only large-scale, naturally-occurring, renewable source of aromatics is lignin. Chemical depolymerization of lignin requires extreme conditions, and results in extensive destruction of the aromatic rings and/or char formation. By contrast, enzymatic lignin depolymerization occurs under mild conditions with retention of the aromatic nuclei. Therefore, laccase from Agaricus bisporus (LAB) and from Trametes versicolor (LTV) with the mediator, ABTS (2,2'-azino-bis(3 ethyl benzthiazoline-6-sulphonic acid)) were used to depolymerize lignin (sodium Iignosulphonate) under mild reaction conditions with the aim to obtain high concentrations of value-added chemicals. The depolymerization in the presence of LTV was higher than LAB, which resulted from the high catalytic activity of LTV. Lignin degradation resulted in formation of complex product mixtures. Therefore the products were fractionated and analyzed by different analytical techniques including GPC (for preliminary screening), HPLC and GCMS (for product characterization and quantification), and NMR (for fingerprint analysis). Products included guaiacol, vanillin, acetovanillone, vanillic acid, homovanillyl alcohol, phenol, 4- methyl benzaldehyde, catechol, p-toluic acid, 4- hydroxybenzaldehyde, tyrosoI, isovaniIIin, and 3-hydroxy-1-(4-hydroxy-3 -methoxyphenyl) propan-1-one, and the total yield of monomers from lignin was 9.8 % in the presence of LTV. The parameters involved in the depolymerization process were optimized to increase the yield of monomers. The efficiency of laccase mediators was also explored by the use of 2,2,6,6-tetramethylpiperidin-1-yloxy (TEMPO), 1-hydroxybenzotriazole (HBT), N-hydroxyphthalimide(HPI) and violuric acid (VLA) in the depolymerization of sodium lignosulphonate. However, the catalytic depolymerization in the presence of these mediators was lower than ABTS. In order to improve the solubility of the substrate for the depolymerization process, screening of ionic liquids that are compatible with LAB was deployed in order to find laccase-friendly ionic liquids for further use in lignin depolymerization. The study has found [C4mim] [L-tartrate] as the best ionic liquid tested, that increased the activity of LAB by 90 %. In conclusion, enzymatic depolymerization of lignin offers a greener process than the chemical methods, and also provides a more efficient method to obtain monomers of valuable specialty chemicals under mild reaction conditions.
Optimization and Control of Ozonation Plant Using Raw Water Characterization Method

This study was undertaken to devise an innovative method for optimization and control of ozone dosage in drinking water ozonation treatment plants. The method is based upon a specifically-conceived analytical procedure, which can accurately measure the ozone decomposition rate. This was found to consist of two apparent phases: an instantaneous ozone demand (ID) phase and a relatively slower ozone decay (pseudo first-order rate constant, kc) phase. Those parameters, ID and kc were measured in a demonstration plant by the testing procedure in order to characterize raw water and process water, and utilized an Automatic Ozone Control Unit (ACU) to optimize preozonation (with parameter, ID) and postozonation (with parameter, kc).
The Knoevenagel Condensation

Knoevenagel's first papers in this field were concerned with the condensation of formaldehyde with diethyl malonate and with ethyl benzoylacetate. The catalyst was ethylamine. A number of other aldehydes were reported to condense similarly with diethyl malonate, ethyl benzoylacetate, ethyl benzoylpyruvate, and acetylacetone under the influence of various primary and secondary amines. In 1896, Knoevenagel reported benzaldehyde with ethyl aceoacetate condensed at room temperature in the presence of piperdine to give a bis compound, but that when the reaction was run in a freezing mixture, the product was acetoacetate. For the purposes of this chapter, the Knoevenagel condensation is defined as the reaction between an aldehyde or ketone or any compound having an active methylene group, brought about by an organic base or ammonia and their salts. Keywords: Knoevenagel condensations; decarboxylation; malonic acid; active methylene component; stereochemical aspects; cyanoacetic acid; ketones; derivatives. caatalysts; experimental conditions
Comparison of a conventional two‐column demethanizer/deethanizer configuration requiring refrigerated condensers with a nonconventional column/rectifier configuration

BACKGROUND Many researchers have demonstrated the economic advantages in some separations of non-conventional distillation configurations such as the use of a side rectifier or a divided-wall column. Most of the systems studied in the literature appear to have operating pressures that permit the use of cooling water in the condenser. This inexpensive heat sink means that the energy economics depend almost solely on reboiler duty. This work explores the situation in which expensive refrigeration must be used in the condensers. The numerical example is the production of natural gas liquids (NGL). RESULTS The resulting cryogenic reflux-drum temperatures (−80 °C in the demethanizer and 12 °C in the deethanizer) require expensive refrigeration. Therefore, the economics depend on both reboiler duties and condenser duties. Two cases are studied. The first uses the product specifications proposed in a literature paper, which correspond to very high recoveries of methane and ethane. The second case uses more reasonable recoveries and also finds the optimum recovery for propane. CONCLUSIONS In the first case, the conventional two-column configuration is more economically attractive than the non-conventional column/rectifier configuration because of lower refrigeration costs. In the second case, the opposite is true because the refrigeration load is much smaller. © 2015 Society of Chemical Industry
The quantitative analysis of the temperature dependence of the resistivity in La0.85Ag0.15MnO3 manganite

The quantitative analysis of the temperature dependence of the resistivity in La0.85Ag0. 15MnO3 manganite is carried out in the temperature intervals of 4–350 K. The volume concentration of the ferromagnetic phase versus temperature is estimated by means of two different models, which agree well enough. It is shown that the volume concentration of the ferromagnetic phase calculated from ρ(T) data in the first approximation can be considered as the order parameter for this system.
Bifunctional Gd2O3/C Nanoshells for MR Imaging and NIR Therapeutic Applications

This paper reports dual function Gd2O3/C nanoshells for application in MR contrast images and NIR‐triggered killing cancer cells. The nanoshells are prepared using biological gelatin particles as core templates through a two‐step thermal treatment. The surfaces of the nanoshells can be readily modified by poly(styrene‐alt‐maleic acid) (PSMA) polymer to improve their water‐dispersible properties and increase their biocompatibility. The Gd2O3/C nanoshells show brightened images of kidney cortex and liver in mice, whereas the Gd2O3/C@PSMA nanoshells show a darkened liver signal. The biodistribution is measured as a function of time and shows that the nanoshells circulate in the vessels and are cleared out gradually from organs. The graphite carbon coated on the Gd2O3 nanoshells displays absorbance in the near‐IR (NIR) region. A large extinction coefficient is obtained, indicating the potential of the nanoshells as photothermal agents. The Gd2O3/C@PSMA nanoshells conjugated with anti‐epithermal growth factor receptor antibodies are used for targeting and destroying A549 lung cancer cells by means of NIR‐triggered killing capability. Both laser power density and material dose dependence are investigated to evaluate photothermolysis in cancer cells.
A Comparative Testing Study of Commercial 18650-Format Lithium-Ion Battery Cells

Demand for portable electronic and electrical devices has led to considerable growth in production of lithium-ion battery cells and the number of manufacturers thereof. However, due to lack of supplied information or independent veriﬁcation, it is frequently difﬁcult to compare cells based on available data. In this study, we conduct a comparative testing study on ﬁve types of 18650-format lithium-ion cells from three different commercial manufacturers, ranging from budget to high-performance cells. Key insights gathered in the comparison were that the tested budget cells frequently offer less than 20% of their rated capacity, that the budget cells degrade at a signiﬁcantly higher proportional rate than other cells, and that certain high-performance cells exceed the size dimensions of the 18650-format by over 3%. Electrochemical impedance spectroscopy testing showed the budget cells to have internal impedances several times higher than other cells, leading to notably increased heat generation and a signiﬁcantly reduced cell efﬁciency. Differential capacity analysis found this high internal resistance to notably impede lithium intercalation processes. The presented methodology is intended as a base framework for conducting subsequent comparative testing studies for Li-ion cells.
Synthesis, Characterization and Antioxidant Activity of Zinc(II) and Ruthenium(III) Pyridoxine Complexes

Pyridoxine (pyH) complexes of zinc(II) and ruthenium(III) have been synthesized and characterized by spectral data including UV-visible, infrared spectroscopy and mass spectrometry. The pyH/py− ligand is coordinated to zinc and ruthenium through N atom of the pyridine ring and O atom of 5′-CH2OH group. The structures have been proposed for the two non-ionic complexes. The Zn(II) complex is found to be diamagnetic whereas the Ru(III) complex is paramagnetic. The antioxidant activity evaluation of pyH, Zn-pyH and Ru-py complexes has been evaluated.
ESTFastAnnotator-High Throughput Protein Domain Prediction on EST by Utilizing InterPro

ESTFastAnnotator provides a fast, systematic, and automatic EST protein domain annotation method, which overcomes the limitations of EST sequence carried in nature, and eliminates the impact of E value cutting threshold. The precision and recall rate of ESTFastAnnotator keeps over 91% under different E values, and the total running time is at least 13 times lower than InterProScan (which is mostly composed by sequence-motif search tools). ESTFastAnnotator can explore more function on short EST sequences than sequence-motif search tools by 84.2% of correct hit rate, as InterProScan is 34.3% on the same EST.
A Stark broadening method to determine simultaneously the electron temperature and density in high-pressure microwave plasmas

The aim of this work is to analyse and discuss a spectroscopic method of diagnosis based on the Stark broadening of emission lines to determine the electron density and temperature in atmospheric-pressure plasmas. Usually, when the electron temperature is previously known, the Stark broadening of certain spectral lines spontaneously emitted by the plasma is used to determine the electron density in a rapid and inexpensive way. However, comparing two or more broadening of lines can allow us to diagnose the electron density and temperature simultaneously. To carry out this cross-point method, we must know the Stark broadening dependence on the electron temperature and density for different lines. In this work we have used the first three Balmer series hydrogen lines, whose Stark broadenings were calculated by means of a recent micro-field model existing in the bibliography. The experimental study was made in argon and hydrogen plasma flames. The plasmas were produced at 2.45 GHz by an axial injection torch, which can operate at atmospheric pressure under different experimental conditions to produce appropriate plasmas in ‘open air’. The flame produced in this way is a two-temperature plasma, so it is not in local thermodynamic equilibrium. Moreover, by means of the Boltzmann-plot modified with the p−6 law, we found for the hydrogen plasma that most of the observable atomic states were ruled by the excitation–saturation balance. With this method we could also determine the electron temperature.
THE ROLE OF MANGANESE IN THE ELECTROWINNING OF COPPER AND ZINC

Manganese ions are often encountered as impurities in the electrolyte used in the electrowinning of copper and zinc. The effects of manganese ions in the electrolyte on the anodic behaviour of lead alloy anodes used in the electrowinning of copper and zinc have not previously been definitively established. Potentiostatic and galvanostatic oxidation of rotating disc electrodes of Pb-Ag and Pb-Ca-Sn anodes has been used to investigate the anodic behaviour of these anodes and the oxidation reactions of manganese ions in sulphuric acid solutions. The electrochemical measurements were complemented by chemical analyses of the oxidised manganese species formed during the oxidation process, which allow for the determination of the partial charge involved in oxidation of lead and manganese as well as for oxygen evolution. The oxidation of manganese on these anodes was found to be dependent on the formation of lead dioxide at potentials above about 1.7 V and is also accompanied by oxidation of the lead and evolution of oxygen at potentials above about 2.0 V. It will be demonstrated that the amount of manganese oxidized increases with increasing oxidation potential, concentration of manganese ions, time of oxidation and the silver content of the alloy. The presence of manganese in the electrolyte decreases the rate of formation of lead dioxide and reduces the fraction of the charge associated with oxygen evolution. It will also be shown that both cobalt and manganese ions have an effect on reducing the rate of corrosion of the anodes and thereby the incorporation of lead on the cathodes. Higher concentrations of manganese ions and lower oxidation potentials favour the production of manganese(III) species which can form a MnOOH intermediate layer, while permanganate is produced under the opposite conditions. Manganese dioxide produced by chemical precipitation reactions involving manganic and permanganate ions, was also formed in the bulk electrolyte and on the walls of the cell. Mechanisms for the oxidation of manganese ions on these lead alloy anodes are presented together with recommendations for optimization of the additions of manganese to zinc circuits and minimization of permanganate formation in copper tankhouse electrolytes.
Superconducting films made by spin-coating with acetate solutions

Metallic silver substrates were spin-coated with several layers of mixed acetate solutions containing bismuth, lead, strontium, calcium, and copper. The viscosities of the cation solutions were modified by the addition of polyvinyl alcohol. The films were heat treated at various temperatures in air, O{sub 2}, and 1% O{sub 2} (balance N{sub 2}) atmospheres. Bismuth cuprate films with transport critical current densities {approx}500 A/cm{sup 2} were obtained in this work. New conditions of coating and sintering have been tried to produce superconducting films.