Miracle-dz/UniFAR-FTUs huggingface dataset:
Modelling and predicting the binding mechanics of HIV P1053-0.5β antibody complex

Simulating antigen–antibody interactions is crucial in understanding the mechanics of antigen–antibody binding in medical science. In this study, molecular dynamics simulations are performed to analyse the dissociation of the P1053-0. 5β antibody complex structure. The two-dimensional free energy profiles of the complex structure are extracted using the weighted histogram analysis method, and the binding pathway is then predicted using a modified form of the MaxFlux-PRM method. The simulation results suggest that 10 amino residues (i.e. Leu11, Val13, Asp34, Arg112, Thr101, Gly127, Val229, Ser231, Ile235 and Arg236) play a key role in relaxing the antibody structure, thereby facilitating the binding of the 0. 5β antibody-P1053 peptide system.
The Crystal Structure of Adenosine

The crystal structure of adenosine, C10Ht3NsO4, has been determined from the intensities of 1333 reflections, each measured at least four times on an automated diffractomcter. The crystals are monoclinic, space group P21, with a=4.825 (1), b= 10"282 (2), c= 11.823 (1)/~, fl=99.30 (1) °, and two molecules per cell. Least-squares refinement of coordinates and anisotropic temperature factors for all atoms, including hydrogen, led to an R index of 0-024 and standard deviations of about 0.003 A, for bond distances between pairs of heavy atoms. The anomalous scattering by nitrogen and oxygen was used to confirm the absolute configuration of the sugar ring. The conformation of the ribose ring is C(3') endo; the torsion angle about the glycosidic bond is 9.9 °. Intermolecular interactions include a full complement of hydrogen bonds, a relatively short C(2)-H. O(2') contact (3.09 A,), and parallel stacking of adenine rings with an interplanar spacing of 3"57/~.
Preparation of Spherical SnO2 Powders by Ultrasonic Spray Pyrolysis

Spherical SnO2 powders were prepared from SnCl4 aqueous solution by ultrasonic spray pyrlysis. The particle size distributions normalized by mean diameters are almost identical in spite of the variation in the concentration of the source solution. The mean diameter of SnO2 particles increases with the concentration of the source solution and it is in the range of 0.2 to 0.8 μm. Each spherical particle is composed of many primary particles and has a solid, microporous structure.
Antarctic sea ice parameters from AMSR-E data using two techniques and comparisons with sea ice from SSM/I

[1] We use two algorithms to process Advanced Microwave Scanning Radiometer for the Earth Observing System (AMSR-E) data in order to determine algorithm dependence, if any, on the estimates of sea ice concentration, ice extent and area, and trends and to evaluate how AMSR-E data compare with historical Special Sensor Microwave Imager (SSM/I) data. The monthly ice concentrations derived from the two algorithms from AMSR-E data (the AMSR-E bootstrap algorithm, or ABA, and the enhanced NASA team algorithm, or NT2), differ on average by about 1–3%, with data from the consolidated ice region being comparable for ABA and NT2 retrievals while data in the marginal ice zones and thin ice regions show slightly higher values when the NT2 algorithm is used. The iceextents and areas derived separately from AMSR-E using these two algorithms are, however, in good agreement, with the differences (ABA – NT2) being about 0.07 × 106 km2 on average for ice extents and −0.07 × 106 km2 for ice area, which are small compared with mean seasonal values of 10.5 × 106 and 9.8 × 106 for ice extent and area, respectively. Likewise, extents and areas derived from the same algorithm but from AMSR-E and SSM/I data are consistent but differ by about 0.24 × 106 km2 and 0.14 × 106 km2, respectively. The discrepancies are larger with the estimates of extents than area mainly because of differences in channel selection and sensor resolutions. Trends in extent during the AMSR-E era were also estimated, and results from all three data sets are shown to be in good agreement (within errors).
ESCA applied to polymers. XV. RF Glow-discharge modification of polymers, studied by means of ESCA in terms of a direct and radiative energy-transfer model†

The crosslinking of an ethylene–;tetrafluoroethylene copolymer by exposure to an argon plasma, excited by an inductively coupled RF field, is studied over a wide range of pressures and power loadings. The results are interpreted in terms of a two-component, direct and radiative energy-transfer model showing that the outermost monolayer crosslinks rapidly via direct energy transfer from argon ions and metastables.
Freezing parameters of soft spheres

The phase switch Monte Carlo method is employed to determine the freezing properties of particles interacting via an r −12 repulsive potential. We establish that at the equilibrium freezing point the face centred cubic (fcc) structure has a free energy that is lower than that of the metastable body centred cubic (bcc) structure by 0.0184(4)k B T per particle. Thus the bcc structure is not the stable solid phase at freezing despite being commonly observed in simulations that physically nucleate the solid from the fluid. For the equilibrium fluid-fcc transition point we report accurate estimates of the coexistence pressure and densities for systems of sizes N = 108, N = 256 and N = 500 particles.
Photolysis of aromatic azides. Part 1.—Electronic spectra of aromatic nitrenes and their parent azides

Seven aromatic azides were photolyzed in organic matrices at 77°K. The primary photoproducts are stabilized and their spectra can be recorded. These primary spectra are assigned to nitrenes; they show the general features associated with open shell aromatic structures, they are independent of the solvent and they disappear when the matrix is softened even at low temperature (90°K). Band assignments for the spectra of the nitrenes and their parent azides are given. The effect of nitrogen on the spectrum of the aromatic radical is discussed in terms of the concepts of Dewar and Longuet-Higgins.
Influence of the Alkali Concentration on the Formation of Cellulose II. Study by X-Ray Diffraction and FTIR Spectroscopy

The comparative study shows that the lattice transformation Cellulose I/II as evaluated by X-ray diffraction is reflected in the CH 2 /OH valency vibration range of deconvoluted FTIR spectra. The two methods supplement each other. The phase transition begins with a NaOH concentration of 11-12% and is completed with one of 16.5%. Various changes in the molecular and supramolecular structure of cellulose in this alkali concentration range were identified. The transformation process is determined by splitting and new formation of inter- and intramolecular H-bonds. There is a direct correlation between decrease in crystallinity and H-bond splitting. The conformational variation in the cellulose molecules is the result of the interaction between inter- and intramolecular H-bonds during chain rotation.
Electro-thermo-mechanical modeling of GaN-based HFETs and MOSHFETs

A multiphysics model was developed to describe the evolution of the electrical and thermal behavior along with the mechanical stress fields in AlGaN/GAN heterostructure field-effect transistors and metal-oxide semiconductor heterostructure field-effect transistors under operational conditions. The electric field and power dissipation were obtained from Maxwell's equations. A one-way coupling procedure between the electrical and thermo-mechanical model was utilized to estimate the peak temperature and thermal stresses in these devices. By coupling the solutions, the direct impact of the electrical performance on the thermal stresses in these devices was analyzed.
A simple and sensitive method for determining reducing sugars in plant tissues. Application to quantify the sugar content in quinoa (Chenopodium quinoa Willd.) seedlings

A simple and sensitive method for the colorimetric determination of reducing sugars in plant materials is proposed. The procedure is based on reduction under alkaline conditions of potassium ferricyanide by the reducing groups of the carbohydrates, followed by colour development as the o-phenanthroline complex. All sugars tested produced an equal colour yield. The method proved to be reproducible and precise with a high degree of sensitivity which makes it possible to use with small sample quantities. The method is quick, easy and cheap, hence permiting its use in routine analysis. © 1998 John Wiley & Sons, Ltd.
Characterization of Energy Transfer Interactions between Rare Earth Ions

Energy transfer studies employing the sodium rare earth tungstates (scheelite structure) indicate a number of modes of, and requirements for, nonradiative interaction. Direct dipole‐dipole interactions are prevalent. However, dipole‐quadrupole interactions are observed for the states of the larger rare earth ions that lie high in energy. The relation of lifetime to intensity changes with the mode of transfer. Phonon assisted transfer is enhanced by exchange coupling between rare earth ions in nearest or next nearest neighbor positions. Excitation may migrate between Tb ions in such positions when thermally activated and provided a suitable quenching center (e.g., Nd, Eu) is present. Such migration appears to be directional in comparison to transfer by radiation reabsorption. The latter is essentially random. Methods for analyzing lifetime data for transfer interactions are also discussed.
Separation of Water/Ethanol Vapor Mixtures through Chitosan and Crosslinked Chitosan Membranes

Abstract The separation of water/ethanol vapor mixtures through chitosan membranes and crosslinked chitosan membranes was studied by means of the vapor permeation technique. The permeation performance was discussed in terms of separation factor and permeation flux. Crosslinking the chitosan membrane by glutaraldehyde enhanced the selectivity. The highest separation factor obtained was 6000 for a crosslinked chitosan membrane with a degree of deacetylation of 100%.
The quality control of two Pueraria species using Raman spectroscopy coupled with partial least squares analysis

The dried roots of Pueraria lobata (Puerariae Lobatae Radix; PLR) and Pueraria thomsonii (Puerariae Thomsonii Radix; PTR) are medicinal herbs that are used interchangeably in clinical practice, even though their chemical profiles are different. Therefore, the aim of this study was to develop a rapid and non-destructive method for the quality control of Pueraria species using Raman spectroscopy in combination with partial least squares analysis. Partial least squares-discriminant analysis (PLS-DA) was used to differentiate PLR from PTR, whereas partial least squares regression (PLSR) was used to predict the total phenolic content (TPC) and antioxidant capacities of the Pueraria species. Raman spectroscopy revealed that spectral characteristics of starch and polyphenols differentiated the two species, with the PLS-DA model giving 100% classification accuracy for the tested samples. A significantly higher TPC (p < 0.001), 2,2′-azino-bis(3-ethylbenzothiazoline-6-sulfonic acid) (ABTS) radical scavenging activity (p < 0.001) and cupric reducing antioxidant capacity (CUPRAC; p < 0.001) were observed for PLR as compared to PTR. The high ratio of performance to deviation values (TPC: 9.84; ABTS: 7.11; CUPRAC: 7.13) indicated the PLSR models were robust for predicting TPC and antioxidant capacities. The loading plot revealed that the content of starch and polyphenols were important factors in differentiating PLR from PTR and predicting TPC and antioxidant capacities. The results demonstrate that Raman spectroscopy coupled with chemometrics is a rapid method for the quality control of PLR and PTR. These methods can be applied as a template for the quality control of other herbal medicines and products to promote the correct identification of herbs for clinical practice. Copyright © 2015 John Wiley & Sons, Ltd.
Determination of Improved Selectivity Coefficients of Polymer Membrane Ion‐Selective Electrodes by Conditioning with a Discriminated Ion

A new method for determining selectivity coefficients of carrier based ion-selective electrodes toward highly discriminated ions is proposed. For each separately measured ion solution, the interfacial layer of the membrane contacting the sample must contain only the ion to be measured for the experimental determination of Nikolskii coefficients that reflect the true ion-exchange selectivity of the membrane. For this reason, it is recommended here that the electrode membrane is conditioned in a solution of a discriminated ion that, preferably, is equal to the cation of the tetraphenylborate salt incorporated in the membrane. The selectivity of valinomycin based plasticized poly(vinyl chloride) membrane electrodes has been characterized by using this new method and logarithmic Nikolskii coefficients for K + over Na + , Mg 2+ , and Ca 2+ have been determined as -4.5, -7.5, and -6.9, respectively. All measured ions showed near-Nernstian electrode slopes.
Room Temperature Aerobic Copper–Catalysed Selective Oxidation of Primary Alcohols to Aldehydes

A novel and very mild method for the oxidation of primary alcohols to aldehydes with excellent conversions has been developed. The reaction is carried out under air at room temperature and is catalysed using a [copper(II)-(N ligand)n] complex with TEMPO and a base as co-catalysts. In this paper, the performance of a series of N-containing ligands, as well as different copper(II) salt precursors in different solvents are reported. Best results are obtained in acetonitrile/water as solvent using a copper(II) catalyst generated in situ from a Cu(II) salt with weak or non-coordinating anions and bipyridine ligands with electron-donating substituents. A reaction mechanism is postulated which resembles that of galactose oxidase, and in which TEMPO seems to be involved as a hydrogen acceptor.
PLASMA AND SURFACE REACTIONS FOR OBTAINING LOW DEFECT DENSITY AMORPHOUS SILICON AT HIGH GROWTH RATES

Gas phase and surface reaction processes in the radio frequency plasma enhanced decomposition of silane for the preparation of hydrogenated amorphous silicon (a-Si:H) are discussed. The conditions necessary for obtaining a low defect density material is discussed in terms of the gas phase reactive species and their surface reactions. The problems that occur when attempting to increase the growth rate are discussed from the viewpoint of plasma chemistry and its effect on surface reactions. Thereby, the conditions necessary for obtaining low defect density material at high growth rates are identified.
Numerical Calculations of Spray Roasting Reactors of the Steel Industry with Special Emphasis on Fe2O3‐Particle Formation

This work presents numerical calculations for the lay-out of spray roasting reactors for the steel industry. In these reactors, a pickling liquor based on water and HCl containing FeCl 2 is regenerated in a combustor leading to the formation of Fe 2 O 3 particles. For the lay-out of these reactors, detailed knowledge of the flow and temperature field, the associated gas phase reactions, and especially, of the formation of the Fe 2 O 3 particles is required. An extended particle formation model is presented which is based on earlier work. Finally, results for an industrial spray roasting reactor are given showing the potential of the numerical tools developed for the improvement of the technical lay-out of such thermal reactors.
Regiochemistry of 1,3-dipolar cycloadditions between azides and substituted ethylenes: a theoretical study

The cycloaddition reactions of 1,3-dipoles such as the simple azides (R–N3, R = H, CH3) with substituted ethylenes (H2CCHX, X = H, F, Cl, CH3, OH and CN) as dipolarophiles have been studied by a density functional procedure using the hybrid B3LYP exchange correlation functional and 6-31G(d,p) basis functions. For each system, two distinct transition states have been located corresponding to the relative orientation of two molecules. The energy difference between the two transition states varies from 0.2 to 5 kcal mol–1. The addition thus shows a certain regioselectivity. This observed regiochemistry is explained using recently developed DFT-based reactivity descriptors, such as local softness and Fukui functions.
Preparation of hemispherical poly(4-vinylpyridine-co-butyl acrylate)/poly(styrene-co-butyl acrylate) composite microspheres by seeded preswelling emulsion polymerization

Seeded preswelling emulsion polymerization was carried out by using monodispersed poly(4-vinylpyridine-co-butyl acrylate) [P(4VP-BA)] particles as the seed, and styrene and butyl acrylate as the second-stage monomers under different polymerization conditions, to obtain hemispherical polystyrene (PST)-rich-P4VP-rich microspheres. Prior to polymerization, toluene was added into the preswelling system together with the second-stage monomers. It was found that, with the increase of the amount of toluene, the particle morphology showed a tendency toward desirable hemispherical structure, and the colloidal stability of composite latex was improved. When the weight ratio of toluene/seed latex was increased up to 7.5/40 (g/g), the stable hemispherical latex could be obtained. However, when toluene was not added, the coagulum formed on the wall of the reactor during polymerization, and the composite particles with multiple surface domains (such as sandwich-like, popcorn-like) were formed. In addition, the final morphology of composite particles was influenced by the polarity of the seed crosslinker and the hydrophilicity of the second-stage initiator, which could affect the mobility of poly(styrene-co-butyl acrylate) [P(ST-BA)] chains. The morphology development during the polymerization was investigated in detail, and a schematic model was derived to depict the formation mechanism of hemispherical P(4VPBA)/P(ST-BA) composite microspheres. The results revealed that the mobility of the P(ST-BA) chains influenced the diffusion of the P(ST-BA) domains on the surface of the P(4VP-BA) matrix. When the mobility of the P(ST-BA) chains allowed small-size P(ST-BA) domains to coalesce into one larger domain, complete phase-separated morphology (hemisphere) could be achieved. (C) 2003 Wiley Periodicals, Inc.
Interrupted Wet-Spinning Process for Chitosan Hollow Fiber Elaboration

Chitosan hollow fiber formation with a variable internal diameter was performed from a new wet-spinning method in interrupted coagulation conditions by means of water washings. The main objective of the present study is to provide a better understanding of the physicochemical events involved during the chitosan fiber formation by this new wet-spinning method.
Morphologic evolution and optical properties of nanostructured gold based on mesoporous silica

In this paper, we report the morphologic evolution and optical properties of nanostructured gold dispersed in monolithic mesoporous silica induced by soaking the silica into a HAuCl4 aqueous solution and subsequent treatments. It has been shown that the morphology of nanostructured Au depends on the subsequent treatments after soaking. If the HAuCl4-soaked mesoporous silica was dried at 10h) and annealed at <300°C without any special reduction treatment, Au nanowires∕silica assembly can be formed. Corresponding optical-absorption spectra exhibit a broad absorption band around 1000nm. Subsequent step annealing from 300°C to 800°C results in a blueshift of the absorption band down to the visible region, accompanied by a decrease of the bandwidth. The corresponding morphology of the nanostructured Au evolves from the wire, rodlike to a spherical shape. This means that we can control the optical properties of this assembly in a large region by such a simple way. Further experiments re.
Synthesis and Characterization of Chitosan/Boron Nitride Composites

Chitosan/Boron nitride (BN) composites were prepared by solution method using CuSO4/glycine chelate complex as the catalysis with variable percentage of boron nitride loading. The dispersion of BN with the chitosan polymer was achieved with sonication at power of 120 W and frequency of 80 kHz. The chemical interactions of chitosan and BN were studied by Fourier transform infrared spectroscopy. The structure of chitosan and BN composites were investigated by XRD and TEM. It was observed that the BN were dispersed with chitosan matrix through intercalation. The quantitative identification of composites was investigated by Energy Dispersive X-ray Spectroscopy and Selected Area Electron Diffraction. Thermal stabilities of chitosan/BN composites were studied by thermogravimetric analysis. It was found that, the thermal stability of the chitosan/BN composites was increased compare with virgin chitosan. The oxygen barrier properties of chitosan/BN composites were measured using gas permeameter. A substantial reduction in oxygen permeability was observed increasing boron nitride concentrations by which the synthesized composite materials may applicable in packaging industry.
Graphene‐Based Materials for Solar Cell Applications

Graphene has attracted increasing attention due to its unique electrical, optical, optoelectronic, and mechanical properties, which have opened up huge numbers of opportunities for applications. An overview of the recent research on graphene and its derivatives is presented, with a particular focus on synthesis, properties, and applications in solar cells.
Cycloaddition of tertiary aziridines and carbon dioxide using a recyclable organocatalyst, 1,3-di-tert-butylimidazolium-2-carboxylate: straightforward access to 3-substituted 2-oxazolidones

Imidazolium-2-carboxylates derived from N-heterocyclic carbenes (NHCs) and CO2 serve as efficient catalysts for CO2-carboxylation of tertiary aziridines bearing various substituents such as halogens, ether, olefin, ester, acetal, and nitro groups on the aziridine ring in 2-propanol, leading to 3-substituted-2-oxazolidones in good to excellent yields and with high selectivity. The NHC–CO2 adducts facilitate nucleophilic attack of the CO2 moiety on the aziridines, in which the substituents are intact during the carboxylation. The catalyst is successfully recycled up to five times with no apparent loss in activity.
EVALUATION OF DIFFERENT IRON SOURCES FOR IRON CHLOROSIS RECOVERY IN LOW-CHILL PEACH CULTIVARS

An experiment was conducted with iron chlorosis affected low-chill peach cultivars such as ‘Shaharanpur Prabhat’, ‘Shan-e-Punjab’, and ‘Pratap’ to examine the recovery upon foliar application of three iron sources namely iron (Fe)-sulfate, Fe-citrate and Fe ethylenediaminetetraacetic acid (EDTA). All the iron sources significantly increased the SPAD meter value, physiologically active (Fe2+) iron and total iron content of the leaves over control. However, highest values were noted with foliar spray of 1.0% Fe-sulfate. The low-chill peach cultivar ‘Saharanpur Prabhat’ responded best with iron resupply treatment. Significant correlations (at P ≤ 0.01) were obtained between SPAD meter readings with both physiologically active iron (Fe2+) and total iron content of leaves in all peach cultivars. Among the sources, the correlations between SPAD meter readings, physiologically active iron (Fe2+) and total iron contents were significant at P ≤ 0.01 for only Fe-sulfate and Fe-citrate. The regression analysis showed that the SPAD meter reading accounted 78.2 to 88.0% variation in physiologically active iron (Fe2+) and 65.0 to 73.7% variation in the total iron content in the low-chill peach cultivars. The SPAD readings could be used for management of iron chlorosis in peach orchard.