Miracle-dz/UniFAR-FTUs huggingface dataset:
A randomized kinematics‐based approach to pharmacophore‐constrained conformational search and database screening

Computational tools have greatly expedited the pharmaceutical drug design process in recent years. One common task in this process is the search of a large library for small molecules that can achieve both a low‐energy conformation and a prescribed pharmacophore. The pharmacophore expresses constraints on the 3D structure of the molecule by specifying relative atom positions that should be maintained to increase the likelihood that the molecule will bind with the receptor site. This article presents a pharmacophore‐based database screening system that has been designed, implemented, and tested on a molecular database. The primary focus of this article is on a simple, randomized conformational search technique that attempts to simultaneously reduce energy and maintain pharmacophore constraints. This enables the identification of molecules in a database that are likely to dock with a given protein, which can serve as a powerful aid in the search for better drug candidates. © 2000 John Wiley & Sons, Inc. J Comput Chem 21: 731–747, 2000
Insilico Screening and Comparative Study on the Effectiveness of Textile Dye Decolourization by Crude Laccase Immobilised Alginate Encapsulated Beads from Pleurotus Ostreatus

The necessity to safeguard the environment has increased the potential of enzyme usage in textile processing to ensure eco-friendly production. Laccase enzyme formulation has been used in textile processing such as biobleaching, dyeing, rove scouring, finishing, neps removal, printing, wash-off treatment, dye synthesis and effluent treatment. However, a high cost associated with biocatalyst production is still a hindrance to their use. Pleurotus ostreatus is a white-rot fungus that produces a ligninolytic enzyme complex rich in several laccase iso-enzymes. The main objective of this study is optimize influence of pH and stability of divalent metal ion- immobilzed crude laccase enzyme towards decolourization of prototype textile dyes such as Reactive red 80 (Red F3B) and Reactive blue 21(T Blue G). Wheat bran is used as a lead candidature for production of lignolytic enzyme using Pleurotus osteratus by solid state fermentation. Two divalent metal ions such as Zn2+ and Ca2+ were selected to study the influence of metal ions towards the dye decolourization. Results revealed that Ca2+ ion was better compared to Zn2+ ion towards enzyme immobilization and its influence on dye decolourization in the optimal pH 5.5. Finally, interactions between laccase and dyes were studied exclusively using Insilco structure based molecular docking methods.
Electrical Forces between Uncharged Plates in Ionic Solutions

The nature of the electrical force between a pair of parallel uncharged plates of infinite thickness and low dielectric constant, immersed in an aqueous 1–1 electrolyte, is examined. The force is caused by the ion‐image self‐atmosphere potentials associated with the electrolyte ions in the neighborhood of the two plates. For anions and cations of the same size and polarizability in the electrolyte, these potentials of the two ion species are equal and consequently with uncharged plates there is no mean volume charge density. We have only considered point ions and neglected corrections due to ion size, except for introducing a distance of nearest approach of an ion to the plane of dielectric discontinuity. There are a number of contributions to the ion‐image force between the two plates. The simplest is the ideal osmotic pressure term which is attractive because the repulsive image forces cause a depletion of ions in the region between the plates. Another term is the Debye–Huckel self‐atmosphere contributi.
Thermal expansion and Grüneisen parameters in alkali metals

Thermal expansion and Gruneisen microscopic and macroscopic parameters γvk and γ(T) in the alkali metals are calculated in the pseudopotential model described earlier. γvk is proved to be sensitive to the form of the dielectric function e(q) and of the pseupotential V(q) so that measurements of γvk may give an information on the e(q) and V(q). γ(T) has a pronounced variation at small T. Comparison with experiment reveals a high accuracy of the description of the thermal expansion in Na and Cs with the models from [1] and in K and Rb with the models from [2]. Results for Li disagree noticeably with experiment. The sensitivity of all the results to the form of e(q) and V(q) is discussed. [Russian Text Ignored].
A Comparative Study of the Viscosity Coefficients of Some Nematic Liquid Crystalss

The viscosity coefficients η1, η2, η3 and η12 of 4-n-pentyl-4'-cyanobiphenyl, 4-n-octyl-4'-cyanobiphenyl, 4-methoxy-4'-n-butylazoxybenzene and an aromatic ester mixture were determined in the nematic phase region. Except for 4-n-octyl-4'-cyanobiphenyl, the viscosity coefficients of the liquid crystals show the following properties: 1) Three of the viscosity coefficients are related by an equation of the form Σ Aiηi = 0, in which the corresponding constants Ai are very similar for the different liquid crystals. 2) The equation ηi =aijηj + bij is valid with the exception of the neighbourhood of the clearing point. 3) The reduced viscosity coefficients 3ηi/(η1 + η2 + η3) of the different liquid crystals exhibit a very similar dependence on the reduced temperature and a nearly linear dependence on the degree of order. The viscosity coefficients η2 and η12 of 4-n-octyl-4' -cyanobiphenyl show a divergence at the transition to the smectic phase, whereas η1 and η3 show the normal temperature dependence.
Validation of a Quantitative Method for Detection of Adenovirus Aggregation

Adenoviral vectors have been widely used in gene therapy clinical trials and subjected to rigorous testing to ensure safety and efficacy. Like therapeutic proteins, aggregation of adenoviral vectors needs to be quantified for process consistency and stability monitoring. The sucrose gradient sedimentation method of adenovirus particles using disc centrifugation, which is a modification of a method described by Bondoc and Fitzpatrick {Bondoc, 1998 #98}, proved to be quantitative and reproducible in evaluating a variety of samples, including deliberately cross-linked adenovirus particles and process development lots of various ages. This aggregation assay revealed that most aggregates detected in the production lots were dimers, trimers and tetramers, and the number of these small oligomers was easily reduced with the addition of 300 mM salt, demonstrating the reversible nature of a portion of the aggregate population. This method was validated to demonstrate that it was appropriate for final product lot release and stability monitoring. Four adenovirus production lots that were stored at <-60C and had similar biological titers were selected for monitoring. The assay further demonstrated that although each of the four production lots had different levels of aggregation, the aggregation was stable over the 18 months they were monitored. Most importantly, data from all adenovirus lots stored at <-60C and tested by this method revealed that there was no correlation between aggregation levels and the biological
Water and Ion Movement in Thin Films as Influenced by the Electrostatic Charge and Diffuse Layer of Cations Associated With Clay Mineral Surfaces

Theory is developed and the effect of the ions and the electrostatic charge associated with clay platelets on the movement of water and ions in thin films between particles or on particle surfaces is calculated for several systems. Under postulated conditions which probably exist in fairly dry soils and compacted shales, movement of water was restricted by as much as 50% and movement of free electrolyte by more than 90%. Data are presented which illustrate this “salt-sieving” effect and provide a “semiquantitative” check on the theory and calculations. Increases in apparent intrinsic permeability with increasing hydraulic pressure gradients in clay systems, which have been noted previously, are of an order which could be explained by the phenomena considered in this study.
The valence states of C2: A configuration interaction study

Potential curves for all 62 valence states of C2 have been computed using configuration interaction wavefunctions within the valence orbital space. The valence orbitals were determined by a multiconfiguration self‐consistent‐field calculation using a properly dissociating set of configurations for the a 3Πu state. Comparison is made with the experimental spectroscopic constants for ten of these states: Re values are too large by ∼0.05 ao, the bond energies De are too small by ∼0.8 eV, Te values are within ∼0.34 eV, and ωe is generally within ∼70 cm−1. We have identified 19 other possible bound states not yet observed experimentally, and have obtained a good qualitative picture of the positions and shapes of the repulsive states which may be involved in dissociation processes.
Fabrication and Characterization of Gold Nanoparticles by Femtosecond Laser Ablation in an Aqueous Solution of Cyclodextrins

Gold nanoparticles were produced by femtosecond laser ablation of a gold metal plate in an aqueous solution of α-cyclodextrin (CD), β-CD, or γ-CD. The gold nanoparticles exhibited the UV−vis absorption spectrum with a maximum absorption band at 520 nm, similar to that of gold nanoparticles chemically prepared in a solution. The size distribution of the nanoparticles measured by transmission electron microscopy (TEM) shifted to a drastically smaller size of ∼2−2.4 nm and narrower size distribution of less than 1−1.5 nm fwhm with an increase in the concentration of cyclodextrins. Both the particle size and size distribution were also dependent on the type of cyclodextrins used in aqueous solution. In particular, the gold colloids resulting from ablation in 10 mM β-CD were conspicuously stable under aerobic conditions without any protective agent present. CDs formed an inclusion complex with ablated atoms to reduce the total concentration of embryonic nanoparticles formed in the plume CDs, as evident by Rama.
Application of blind image quality assessment metrics to pulsed thermography

ABSTRACT This paper explores the application of Blind Image Quality Assessment (BIQA) metrics to pulsed thermography. Two BIQA were used to subsample a sequence of images acquired using Pulse Thermography (PT). The experiments show that the sequences subsampled using BIQA significantly improve the results when applied to metallic samples but fail to capture informative features on composite materials. On metallic samples, when the PCT is applied, an average improvement of 139% of the Contrast to Noise Ratio (CNR) score is observed, on the sequences subsampled, compared with the entire sequence. Nonetheless, the CNR shows that processing the entire data sequence offers 240% improvement compared with subsampled sequences on composite materials.
Blood‐Inert Surfaces via Ion‐Pair Anchoring of Zwitterionic Copolymer Brushes in Human Whole Blood

A strategy to create blood‐inert surfaces in human whole blood via ion‐pair anchoring of zwitterionic copolymer brushesand a systematic study of how well‐defined chain lengths and well‐controlled surface packing densities of zwitterionic polymers affect blood compatibility are reported. Well‐defined diblock copolymers, poly(11‐mercaptoundecyl sulfonic acid)‐block‐poly(sulfobetaine methacrylate) (PSA‐b‐PSBMA) with varying zwitterionic PSBMA or negatively charged PSA lengths, are synthesized via atom‐transfer radical polymerization (ATRP). PSA‐b‐PSBMA is grafted onto a surface covered with polycation brushes as a mimic polar/hydrophilic biomaterial surface via ion‐pair anchoring at a range of copolymer concentrations. Protein adsorption from single‐protein solutions, 100% blood serum, and 100% blood plasma onto the surfaces covered with PSA‐b‐PSBMA brushes is evaluated using a surface plasmon resonance sensor. Copolymer brushes containing a high amount of zwitterionic SBMA units are further challenged with human whole blood. Low protein‐fouling surfaces with >90% reduction with respect to uncoated surfaces are achieved with longer PSA blocks and higher concentrations of PSA‐b‐PSBMA copolymers using the ion‐pair anchoring approach. This work provides a platform to achieve the control of various surface parameters and a practical method to create blood‐inert surfaces in whole blood by grafting ionic‐zwitterionic copolymers to charged biomaterials via charge pairing.
Overinvolved/Protective Parenting Questionnaires for Children: A Systematic Review in the Field of Internalizing Problems

Overinvolved/protective parenting has emerged in child development literature as part of the etiology of internalizing problems (anxiety/depression). This review aimed to explore overinvolved/protective parenting questionnaires that exist in the internalizing literature for different childhood periods and their psychometric properties (reliability, validity, norms). A systematic review was conducted through seven databases and Google Scholar. Extraction and evaluation of psychometric properties were double coded. Four hundred and sixty publications were screened for eligibility, with 20 of these further assessed. Ten overinvolved/protective parenting questionnaires were described in the literature (between 1993 and 2019) six starting as young as preschool age, two at primary school age and two in adolescence. Some questionnaires at each age stood out in terms of psychometric development: at preschool age, the Overinvolved/protective Parenting Scale, and at primary and high school age the Modified My Memories of Upbringing for Children. The Parental Bonding Instrument is also recommended in late adolescence. Clinicians and researchers can select from the questionnaires reviewed, to assist in clinical practice with children and families, along with etiology, treatment and prevention research.
A Study of Polyelectrolyte Brushes Formed from Adsorption of Amphiphilic Diblock Copolymers Using the Surface Forces Apparatus

Polyelectrolyte brushes were formed at the interface between hydrophobized mica and water by adsorbing amphiphilic diblock copolymers consisting of a hydrophobic and a charged block. We measured force−distance profiles with the surface force apparatus (SFA) for several polyelectrolyte brushes of different lengths as a function of aqueous 1:1 electrolyte concentration. Long-ranged electrostatic double-layer forces were not observed in the force curves, and our results suggest that more counterions than predicted by the Manning theory are condensed onto the polymer backbones inside the brush. The brush height observed with the SFA follows the predictions of the mean field theory: at low ionic strength the height is independent of the external salt concentration cs, whereas at high external ionic strength the height shrinks with a weak power law L0 ∝ cs-1/3. All force vs separation data for three different brushes, with various salt concentrations, collapse with reasonable accuracy into two reduced plots of.
INORGANIC NANOPARTICLES AS OPTICALLY EFFECTIVE ADDITIVES FOR POLYMERS

The transparency of polymer-particle composites can be markedly enhanced when nanoparticles are employed instead of larger particles, due to a reduction in light scattering. In addition, nanoparticles of metals (e.g., gold or silver) or semiconductors (e.g., TiO2, ZnO, or PbS) can exhibit intrinsic optical properties that may be of interest per se or in combination with the enhanced transparency caused by the nanoparticles. For such reasons, inorganic nanoparticles have found special interest in studies devoted to optical properties in composites that look back to a long history. For instance, the size-dependent color of gold nanoparticles has been used to color glass for centuries. More recently, inorganic nanoparticles were investigated with regard to optical effects in polymeric nanocomposites such as very high or very low refractive index, reversible color switching in elastomers via swelling processes, dichroism in oriented polymers, reversible photochromic behavior, or UV absorption in visually transparent materials.
Comparison of three wet digestion methods for the determination of plant sulphur by inductively coupled plasma atomic emission spectroscopy (ICP‐AES)

Abstract Increased incidence of sulphur (S) deficiency in crops has led to a greater need for S determination in plant tissues. Among the methods available for measurement of S, inductively coupled plasma atomic emission spectrometry (ICP‐AES) has been proved to be accurate and rapid. This paper compares digestion with HNO3‐HClO4, fuming HNO3‐KNO3 and alkaline NaOBr prior to the S measurement by ICP‐AES. Both HNO3‐HClO4 and fuming HNO3‐KNO3 were found to give satisfactory results for five certified plant materials, with high accuracy and precision. The HNO3‐HClO4 method involved a rigid temperature control, with slow ramp rates and a final temperature (190°C) lower than the boiling point of HClO4, to minimise the possibility of gaseous losses of S. Both methods can also be used for the simultaneous determination of phosphorus (P), calcium (Ca), magnesium (Mg), iron (Fe), zinc (Zn), copper (Cu), and manganese (Mn), and additionally potassium (K) with HNO3‐HClO4. In contrast, the alkaline NaOBr method was l.
Electrochemical assembly of ZnO architectures via deformation and coalescence of soft colloidal templates in reverse microemulsion

Electrodeposition of ZnO in a novel electrolyte, namely reverse micelles containing zinc nitrate and dissolved oxygen, has been successfully performed. By simply altering the applied current densities or using different substrates, various morphologies are obtained, from 2D ultrathin nanosheets to 3D hierarchical flower-like morphologies, which are quite different from those obtained in conventional electrolytes. Importantly, the behaviors of the soft colloidal templates have a great influence on the morphologies of the ZnO nanostructures. It can be inferred that the versatile deformation, coalescence and rearrangement of the soft colloidal templates also contribute to the specific surface morphologies. The soft colloidal templates are inclined to coalesce and assemble into larger templates on ITO, whereas deformation into different shapes is observed on carbon paper. In this way, an overall new idea to control the shapes and sizes of the template via electrochemistry is proposed.
A rapid spectrofluorimetric method for the determination of metyrosine in formulations and biological fluids

Abstract A simple, rapid and sensitive fluorimetric method is described for the determination of metyrosine in bulk, in dosage forms and in biological fluids. The method is based on measuring the fluorescence produced in isopropanol. The fluorescence is measured at 610 nm after excitation at 282 nm. The fluorescence intensity is a linear function of metyrosine concentration over the range of 0.2–3.2 μg ml−1 with a detection limit of 0.08 μg ml−1. The advantages of the proposed method over other methods were discussed.
Specificity of the 1-methyladenine receptors in starfish oocytes: synthesis and properties of some 1,8-disubstituted adenines, 1,6-dimethyl-1H-purine, and of the 1-(azidobenzyl)adenines

A selective synthesis of 1,6-dimethylpurine (16) and the preparations of the 1-(azidobenzyl)adenines (11)–(13), 8-azido-1-benzyladenine (10), and 1-methyladenine derivatives (2)–(9) with various 8-substituents (azido, chloro, bromo, amino, alkyl, and hydroxymethyl) are described. The syntheses were based upon the 1-atkylation of the corresponding 9-substituted purines followed by deprotection at N-9. The ability of those compounds to replace the hormone 1-methyladenine (1) in releasing meiosis inhibition in starfish oocytes was tested, and the earlier hypothesis about structure-activity relationships has been confirmed. The low level of activity of the 8-azido derivatives of 1-methyl- and 1-benzyl-adenines, probably due to blocking of the N-7, N-9 region and reduction of the pKa, value, precludes their use as photoaffinity labelling reagents for the receptors of 1-methyladenine. The active compounds 1-(4-azidobenzyl)adenine (13) and 1-(3-azidobenzyl)adenine (12) are possibly better candidates for this purpose.
Quantitative analyses of complex pharmaceutical mixtures by the Rietveld method

The object was to perform simultaneous quantitative analyses of complex pharmaceutical solid mixtures by the Rietveld method. Mixtures consisting of anhydrous β-carbamazepine, anhydrous α-carbamazepine, and carbamazepine dihydrate were chosen as the model system. Lithium fluoride was used as the internal standard. Mixtures of various compositions were prepared and subjected to X-ray powder diffractometry (XRD). The XRD pattern of each mixture was analyzed by the Rietveld method and at the end of the refinement, the goodness of fit was evaluated. When the analyte concentration was high (≥20%), the relative error in the determination was <±5%. The detection of analyte was possible even when its concentration was low (<1% w/w). A unique advantage of the method is that it enables simultaneous quantitative analyses of multiple phases without the requirement of “standard curves. ” © 2001 International Centre for Diffraction Data.
Determination of Monobromobimane-Labeled Phytochelatins by High-Performance Liquid Chromatography

A new method for phytochelatins by high-performance liquid chromatography (HPLC) was developed based on a condensation reaction with monobromobimane to produce fluorescent derivatives. Glutathione, H-(γ-glutamic acid-cysteine)2-glycine-OH, H-(γ-glutamic acid-cysteine)3-glycine-OH, H-(γ-glutamic acid-cysteine)4-glycine-OH, H-(γ-glutamic acid-cysteine)5-glycine-OH, and H-(γ-glutamic acid-cysteine)6-glycine-OH were well separated, with retention times between 14.68 and 22.0 min. The HPLC method had good linearity (r < 0.9991) between 0.1 mg L−1 and 100 mg L−1. The limits of quantification for the analytes (S/N = 3) were 0.08, 0.3, 0.05, 0.3, 0.5, and 0.8 mg L−1, respectively. The recoveries were between 83.0% and 101.33% with relative standard deviations less than 2%. The reported method is simple, accurate, and suitable for the determination of phytochelatins.
Relationship Between Response Indices Measured In-Season and at Harvest in Winter Wheat

Abstract Current methods for making nitrogen (N) recommendations in winter wheat (Triticum aestivum L.) do not adjust for in-season temporal variability of plant available non-fertilizer N sources. The purpose of this study was to compare the use of different N response indices determined in-season (RINDVI and RIPLANTHEIGHT) to the N response index measured at harvest (RIHARVEST). In addition, this study evaluated the use of the in-season response indices for determining topdress N rates for winter wheat. Nine experiments were conducted over two years at eight different locations. A randomized complete block design with nine different treatments and four replications was used at each location. Preplant N source was ammonia nitrate (34-0-0). At Feekes 4–6, RINDVI was measured to determine the topdress N rates. Both RINDVI and RIPLANTHEIGHT were able to predict RIHARVEST (r2 = 0.75 and r2 = 0.74, respectively). Because the sensor-based approach for making N recommendations relies on information obtained from in-season sensor readings, RINDVI should be used to estimate a site's potential for response to additional N. Use of the response index will allow producers to move away from reliance on preplant application of N and start managing N based on the likelihood of achieving an economical response to N fertilizer.