Miracle-dz/UniFAR-FTUs huggingface dataset:
Altering the substrate specificity and enantioselectivity of phenylacetone monooxygenase by structure-inspired enzyme redesign

Of all presently available Baeyer-Villiger monooxygenases, phenylacetone monooxygenase (PAMO) is the only representative for which a structure has been determined. While it is an attractive biocatalyst because of its thermostability, it is only active with a limited number of substrates. By means of a comparison of the PAMO structure and a modeled structure of the sequence-related cyclopentanone monooxygenase, several active-site residues were selected for a mutagenesis study in order to alter the substrate specificity. The M446G PAMO mutant was found to be active with a number of aromatic ketones, amines and sulfides for which wild-type PAMO shows no activity. An interesting finding was that the mutant is able to convert indole into indigo blue: a reaction that has never been reported before for a Baeyer-Villiger monooxygenase. In addition to an altered substrate specificity, the enantioselectivity towards several sulfides was dramatically improved. This newly designed Baeyer-Villiger monooxygenase extends the scope of oxidation reactions feasible with these atypical monooxygenases.
Valorisation of palm by-products as functional components

Valorisation of palm by-products increases business opportunities for stakeholders in the palm oil industry. The approach also paves the way for structuring an eco-efficient industry that recognises the importance of sustainable development for continued growth and competitiveness. Research underway in the palm oil industry has revealed a range of bioactives that can be used as functional components for food products that enhance health. Crude palm oil with 500–700 mg/kg of carotenes is one of the richest plant sources of provitamin A. Tocopherols and tocotrienols are also present in the oil at significant levels of between 600 and 1000 mg/kg. Besides the oil, by-products of palm oil milling and refining also contain bioactives. Tocopherols and tocotrienols are concentrated in the palm fatty acid distillate (PFAD), a by-product of physical refining of palm oil. Sterols and squalene can also be recovered from PFAD. Palm pressed fibres contain extractable phytochemicals such as sterols, vitamin E, carotenoids, phospholipids, squalene and phenolics. Water-soluble palm phenolics have been successfully extracted from aqueous by-products generated from the mill. These palm extracts show superior antioxidant potential and are earmarked for applications in functional foods, nutraceuticals, pharmaceuticals and cosmeticeuticals.
SIMULTANEOUS DETERMINATION OF CHLORPHENIRAMINE MALEATE, PARACETAMOL AND PSEUDOEPHEDRINE HYDROCHLORIDE IN PHARMACEUTICAL PREPARATIONS BY HPLC

A simple, precise and specific reversephase High p erformance liquid chromatography method was developed for identification and simultaneous determination of Chlorpheniramine maleate, Paracetamol and Pseudoephedrine Hydrochloride in capsules and liquids. The separation of three components was performed on C18, 150 x 4.6 mm, 5µ HPLC column using gradient mobile phase MethanolSodium Perchlorate (0.043M, 2 mLTriethylamine, pH 5.0) at a flow rate of 1.0 mL, detection was at 204nm for Chlopheniramine maleate, Pseudoephedrine and 300 nm for Paracetamol.Results have shown good separation of the three component:The recovery of the drugs ranged from 98 to 102%. Validation results showed that the method is selective, linear, accurate and precise.
Optimization and characterization of comprehensive two‐dimensional gas chromatography with time‐of‐flight mass spectrometric detection (GC×GC–TOF MS)

The influence of modulator temperature, modulation frequency, temperature programming rate, and carrier gas velocity on the performance of comprehensive two-dimensional gas chromatography coupled to time-of-flight mass spectrometry (GC×GC–TOF MS) was studied. The system was characterized with respect to the repeatability of peak areas and retention times of selected analytes, their detection limits, and the linearity of their calibration plots. The system was found to be linear in the 0.01–3 ng range, and detection limits for the pesticides were between 5 and 23 pg. The performance of the system was compared with that of conventional one-dimensional (1D) GC–TOF MS, the advantages of TOF MS for identification and deconvolution are discussed, and several approaches for the processing of GC×GC–TOF MS data are explained with the emphasis on (semi)-automated data processing and the differences with 1D-GC–TOF MS.
The GEWEX Cloud System Study (GCSS)

The World Climate Research Programme's Global Energy and Water Cycle Experiment (GEWEX) addresses both the hydrological and meteorological components of the water cycle. One of the biggest challenges in GEWEX is to improve the understanding of how the wide range of processes within clouds affects the atmo- sphere on the large scale and, thereby, to develop ways of parameterizing these processes within climate and NWP models. The Joint Scientific Committee of WCRP at its 1992 meeting approved the establishment of a GEWEX Cloud System Study (GCSS) as a long-term program that will address these issues mainly through the development of cloud-resolving models and their use to generate realizations of a set of archetypal cloud systems. The focus of GCSS is on cloud systems spanning the mesoscale rather than on indi- vidual clouds. Observations from field programs will be used to develop and validate the cloud-resolving models, which in turn will be used as test-beds to develop the parameterizations for the large-scale models. The cloud-resolving models provide synthetic data- sets representing rather complete descriptions of entire cloud systems, from which it will also be possible to develop algorithms for remote-sensing observations.
Sensory, Chemical and Physical Characteristics of Some Traditional Salted Fish Samples from Egyptian Market

There are many types of salted fish in Egypt such as Feseekh (prefermented salted mullet), salted sardine and Meloha. Many cases of food poisoning are occurred caused by these salted products especially in Sham ElNassim festival and Eid Elfetr. So, the purpose of the present study was to get a view of the quality of the prefermented salted mullet and salted sardine sold in the Egyptian market. The different kinds of salted fish samples were collected from local markets in Damietta governorate at the north of Egypt. Sensory evaluation, physical measurements (aw, WHC, pH and plasticity) and chemical analyses (TVN, TSN, NPN, PV, TBA and fatty acids) were determined. The statistical analysis showed that there were highly significant differences at P>0.01 between each couple of salted fish studied in most chemical and physical attributes. As for sensory evaluation, there were significant differences at P>0.05 between the two samples of salted mullet in appearance and colour. Meanwhile, there were significant differences at P>0.05 between the two samples of salted sardine in total score and at P>0.01 in texture and juiciness. Furthermore, fatty acids profile, palmetic acid (C16:0) as a saturated fatty acid came at the first order in both samples, which it represented 21.2% in salted mullet1 and 26.0% in salted sardine1. Linoleic acid C18:2ω-6 represented the highest polyunsaturated fatty acid in salted mullet1, where it was 37.0%. From the obtained results it could be reported that all studied salted fish products were compatible with their standard specifications from chemical and physical view. It could be concluded that there is no documented method to produce such salted products.
Rapid Screening Method for Curcuminoid Content in Turmeric (Curcuma longa Linn.)

A simple, rapid and inexpensive screening method for the semi-quantitation of curcuminoid content in turmeric was developed. The procedure was based on the complexation reaction between curcuminoids and known amounts of ferrous ion under basic condition. Content of curcuminoids in the tested turmeric samples was assigned as 8%. This method showed a considerably high level of accuracy (95-100%), sensitivity (75 - 100%), specificity (93 - 100%), positive predictive value (83 - 100%) and negative predictive value (94 - 100%).
Atmospheric Gas-Aerosol Equilibrium: IV. Thermodynamics of Carbonates

Data and correlations for incorporating carbonate and bicarbonate salts into a gas/aerosol equilibrium model are developed. The species considered include CO2(g), CO2(aq), HCO3 −, CO2- 2, NH2CO2 −, Na2CO3(s), NaHCO3(s), K2CO3(s), KHCO3(s), CaCO3(s), MgCO3(s), NH4HCO3(s), and NH2COONH4(s). Three activity coefficient estimation methods (Bromley, K-M, and Pitzer) are examined. Necessary parameters for these three methods are obtained. It is found that, in general, the Pitzer method performs better than the other two, and is selected as the multicomponent activity coefficient estimation method of choice. Water activity correlations for binary carbonate solutions are obtained by polynomial fitting of available data. Deliquescence points for the important atmospheric carbonate salts and their temperature dependence are given.
First reactions of dialkoxycarbenium tetrafluoroborates with pyrroles, 5H‐dibenz[b,f]azepines, and electron‐rich arenes

Pyrrole (2a) and 2,5-dimethylpyrrole (2b) react with the dialkoxycarbenium tetrafluoroborates 1a-1c under kinetic control to yield the corresponding acylpyrrole derivatives. 5H-Dibenz[b,f]azepine (9a) and the 10,11-dihydro derivative 9b react only with the most electrophilic of the series of electrophiles tested, namely, diethoxycarbenium tetrafluoroborate (1a), to furnish the corresponding formyl derivatives. Similarly, in arene chemistry, the highly electron-rich N,N-dimethylaniline (13a) and 1,3,5-trimethoxybenzene (13b) are formylated by reaction with 1a.
New Design in Centrifugal Precipitation Chromatography for the Preparative Separation of Proteins

Abstract Centrifugal Precipitation Chromatography (CPC) utilizes a moving solvent gradient to separate proteins and macromolecules by repetitive steps of precipitation and dissolution in a column. Proteins fractionate at locations that depend on their solubility in differing ammonium sulfate concentrations. Prior to the current study, construction of a CPC instrument has been difficult due to the complicated design of the separation column and its connections. The current manuscript introduces an innovation that replaces the custom designed column with a commercial one. This change still results in efficient separations of human albumin and γ‐globulin in a mixture, as well as in human serum.
Use of microemulsions for removal of color and dyes from textile wastewater

One of the major environmental problems in the textile dyeing industry is the removal of color from effluents. The present study deals with color removal from effluents using microemulsions. The wastewater used in this study was the reactive exhausted dye liquor from a dyeing house containing Procion Yellow H-E4R (CI Reactive Yellow 84), Procion Blue H-ERD (CI Reactive Blue 160) and Procion Red H-E3B (CI Reactive Red 120). Color removal was determined by CIEL*a*b* (CIELAB) color space, CIEL*a*b* color difference, ΔE*ab, and absorbance. Color removal greater than 95% was achieved, attaining values lower than the consent requirements established by the Environmental Agency. It was observed that pH is an important parameter in color removal and effluent pH correction from 10.44 to 9 before extraction improved results. The results obtained were modeled using the Scheffe net method and evaluated through the construction of isoresponse diagrams by correlation graphics between experimental values and those obtained through use of model equations, providing an experimental error of less than 2%. The optimized method very efficiently removed all dyes contained in the effluent. The same microemulsion phase recovered after the extraction process can be used at least a further 14 times and all the extractions gave good color removal. Copyright © 2004 Society of Chemical Industry
Molecular Dynamic Simulation in Titanium Dioxide Polymorphs: Rutile, Brookite, and Anatase

Molecular dynamic (MD) simulations with a quantum correction were performed on the titanium dioxide polymorphs. Interatomic potential functions of our new model are composed of Coulomb, short-range repulsion, van der Waals, and Morse interactions. The energy parameters were empirically determined to reproduce the fundamental properties of rutile crystal. The optimized crystal structure of TiO2, rutile, was in very good agreement with experimental data in the literature. For brookite and anatase, our MD simulations reproduced well the crystal structures and several physical properties, including volume thermal expansivity and bulk modulus. The present MD simulations with a new interatomic potential function and parameters successfully predicted the crystal structures of the titanium dioxide polymorphs.
Transparent Anatase Nanocomposite Films by the Sol–Gel Process at Low Temperatures

We have successfully prepared transparent anatase nanocomposite films on various types of substrates, including organic polymers, using the sol–gel method at temperatures <100°C under ambient pressure. This novel process is based on the findings that (i) anatase nanocrystals are uniquely formed in sol–gel-derived SiO2–TiO2 films that have been subjected to a hot-water treatment, and (ii) the addition of an organic polymer such as poly(ethylene glycol) in the films accelerates the formation of anatase nanocrystals. The film coating on the substrates is a promising candidate for use as a photocatalyst to decompose environmental pollutants and harmful microorganisms.
Seasonal dynamics of the soil microbial community: assimilation of old and young carbon sources in a long‐term field experiment as revealed by natural 13C abundance

Microbial biomass is a small part of the total soil organic carbon (SOC) pool, but plays a major role in its turnover. A field experiment in Sweden, amended with different mineral and organic materials since 1956, was changed from continuous C3 plants to C4 vegetation (silage maize) in 2000. In 2012, soil samples from three fertilizer treatments (calcium nitrate, calcium nitrate plus straw and sewage sludge) and two controls (bare fallow and cropped unfertilized) were taken on three occasions (before, during and after cropping). Phospholipid fatty acids (PLFAs) were extracted from all soil samples and analysed for 12C and 13C contents in individual PLFAs. Seasonal variation in total PLFAs was small except for the most SOC‐rich treatment (sewage sludge). Weighted means of δ13C in PLFAs showed that the plots fertilized with calcium nitrate only had the largest δ13C values in PLFAs before (−20.24‰) and after the vegetation period (−20.37‰). However, during the vegetation period the values were much smaller (−21.85‰). This coincided with a strong increase in the PLFA 18:2ω6,9, indicating the use of old organic matter by fungi. Monounsaturated PLFAs indicative of Gram‐negative bacteria were more frequent before and after the growing season. This observed ‘rebound’ effect of the δ13C PLFA values during the vegetation period indicates that seasonal turnover of the microbial biomass can be substantial.
Extremely Flexible Transparent Conducting Electrodes for Organic Devices

Extremely flexible transparent conducting electrodes are developed using a combination of metal‐embedding architecture into plastic substrate and ultrathin transparent electrodes, which leads to highly transparent (optical transmittance ≈93% at a wavelength of 550 nm), highly conducting (sheet resistance ≈13 Ω □−1), and extremely flexible (bending radius ≈ 200 μm) electrodes. The electrodes are used to fabricate flexible organic solar cells and organic light‐emitting diodes that exhibit performance similar or superior to that of devices fabricated on glass substrates. Moreover, the flexible devices do not show degradation in their performance even after being folded with a radius of ≈200 μm.
Akermanite; phase transitions in heat capacity and thermal expansion, and revised thermodynamic data

Small anomalies have been found in the thermal behavior of synthetic ikermanite: (l) a sharp anomaly in the heat capacity at 357.9 K, and (2) a discontinuity in the thermal expansion at 693 K as determined by X-ray diffraction. The enthalpy and entropy assigned to the heat<apacity anomaly, for the purpose of tabulation, are 679 J/mol and 1.9 J/(mol.K), respectively. These values were determined from the difference between the measured values ofthe heat capacity in the temperature interval 320 to 365 K and that given by equation c; : ? 8.146 + 0.165734T - 3.34372 x l0-5 T2 +'28@. @ T-0.5 - 6.7905 x 106 T-z in J/(mol.K),
Potassium fluoride-promoted reaction of (2-chloro-2-nitroethenyl)benzenes with 1,3-dicarbonyl compounds. A general synthesis of 6,6-dimethyl-2-nitro-3-phenyl-3,5,6,7-tetrahydro-4(2H)benzofuranones and some analogs

A convenient procedure to prepare in good yields 6,6-dimethyl-2-nitro-3-phenyl-3,5,6,7-tetrahydro-4(2H)-benzofuranones starting from (2-chloro-2-nitroethenyl)benzenes and 5,5-dimethyl-1,3-cyclohexanedione in the presence of potassium fluoride is reported. This method also proved efficient with other 1,3-dicarbonyl compounds, and has been successfully extended to 1,3-cyclohexanedione, 2,5-pentanedione, dibenzoylmethane and ethyl acetoacetate.
Separation of aqueous isopropanol by reactive extractive distillation

A new separation method of reactive extractive distillation is proposed for the separation of isopropanol and water, using the mixture of ethylene glycol (C2H6O2) and glycollic potassium (C2H5O2K) as an entrainer. Vapor–liquid-equilibrium (VLE) measurements confirmed that the entrainer was effective for this separation. Using a feed/solvent volume ratio of 1:1, isopropanol with a concentration over 96.0% weight fraction was obtained by the reactive extractive distillation process and the azeotropic point was eliminated. A novel process of separating isopropanol and water is designed on the basis of reactive extractive distillation to obtain the product with different concentrations, which may have a lasting value in industry. © 2002 Society of Chemical Industry
Effect of External Addition of Rhamnolipids Biosurfactant on the Modification of Gram Positive and Gram Negative Bacteria Cell Surfaces during Biodegradation of Hydrocarbon Fuel Contamination

The bacterial strains from the genera: Bacillus, Pseudomonas, Aeromonas, Achromobacter, and Flavimonas isolated from soil contaminated with crude oil were the subject of studies. The effect of the addition of rhamnolipids on cell surface properties and the removal efficiency of diesel oil were investigated. Rhamnolipids caused the modification of cell surface properties of tested strains, which depended on the amount of external additions of biosurfactant. Additionally, the decrease of Zeta potential was observed after the introduction of rhamnolipids to the diesel oil system. Particle size distribution provides information about system homogeneity and the tendency of particles toward agglomeration. Cell surface hydrophobicity during hydrocarbon biodegradation is a dynamic parameter. There were no different effects, after the addition of rhamnolipids, on the Gram positive and Gram negative bacterial strains. Moreover, the addition of rhamnolipids does not always increase the efficiency of diesel oil biodegradation. The most effective bacterial strain in diesel oil removal was the genus Pseudomonas.
A treatment of solvent effects in the potential theory of electrolyte solutions

The potential theory of electrolyte solutions is extended to non-ideal solvents using the Kirkwood hierarchy of integral equations. Two closures are considered in the statistical mechanical analysis. The first closure, which is equivalent to that of Debye and Huckel, implies a dielectric constant of 1 + x (x = 4π∑σμσ 2ρσ kT, μσ dipole moment, ρσ dipole number density) and Debye shielding in the ion-dipole, dipole-dipole potentials of mean force. The second closure leads to the Onsager expression for the dielectric constant and predicts that the primitive model potential of mean force at infinite solute dilution is modified by a damped oscillatory term. Within this closure the analysis given here is restricted to those values of x such that Onsager's dielectric constant is less than 5·603.
A solar assisted microbial electrolysis cell for hydrogen production driven by a microbial fuel cell

Here, we report a new microbial electrolysis cell (MEC) system for hydrogen generation that was composed of a microbial fuel cell (MFC) and a bio-photoelectrochemical cell (BPEC). The BPEC consisted of a photocathode and a microbially-catalyzed anode. In the new MEC system, hydrogen was produced by the BPEC photocathode when it was illuminated with visible light, with the voltage for electrolysis supplied by the MFC. The electrons produced from the MFC anode were transferred to the BPEC photocathode through an external circuit and then photogenerated holes captured some of the electrons emitted by the MFC anode under visible light. This prevented the recombination of the photogenerated hole and electron pairs, leaving more photogenerated electrons available for hydrogen evolution reactions. This also allowed the remaining electrons from the MFC anode to participate in hydrogen evolution reactions. Under visible light, hydrogen was continuously produced from the new MEC system, with a maximum current density of 0.68 A m−2 and an average hydrogen-production rate of 1.35 ± 0.15 mL h−1.
Chitosan nanoparticles for tamoxifen delivery and cytotoxicity to MCF-7 and Vero cells

In this study, tamoxifen citrate-loaded chitosan nanoparticles (tamoxcL-ChtNPs) and tamoxifen citrate-free chitosan nanoparticles (tamoxcF-ChtNPs) were prepared by an ionic gelation (IG) method. The physicochemical properties of the nanoparticles were analyzed for particle size, zeta (ζ) potential, and other characteristics using photon correlation spectroscopy (PCS), zeta phase analysis light scattering (PALS), scanning electron microscopy (SEM), Fourier transform infrared (FTIR), and differential scanning calorimetry (DSC). The variation in particle size was assessed by changing the concentration of chitosan, pentasodium tripolyphosphate (TPP), and the pH of the solution. The optimized tamoxcL-ChtNPs showed mean diameter of 187 nm, polydispersity of 0.125, and ζ-potential of +19.1 mV. The encapsulation efficiency (EE) of tamoxifen citrate (tamoxc) increased at higher concentrations, and release of tamoxc from the chitosan matrix displayed controlled biphasic behavior. Those tamoxcL-ChtNPs tested for chemosensitivity showed dose- and time-dependent antiproliferative activity of tamoxc. Further, tamoxcL-ChtNPs were found to be hemocompatible with human red blood cells (RBCs) and safe by in vitro cytotoxicity tests, suggesting that they offer promise as drug delivery systems in therapy.
Nucleation and growth in metal‐on‐metal homoepitaxy: Rate equations, simulations and experiments

We illustrate the utility of the ‘‘mean‐field’’ rate equation treatment of nucleation and growth with critical size i≥1 for both isotropic and strongly anisotropic diffusion. Some comparison is made of rate equation predictions for mean densities and size distributions of stable islands with predictions from ‘‘exact’’ simulations for the low coverage precoalescence regime. We also consider island separation distributions, depletion effects, and associated splitting of kinematic diffraction profiles. We necessarily treat other issues via simulations. These include analysis of (i) transitions in island shape from compact to dendritic, as observed for Pt/Pt(111), and extraction of associated edge diffusion barriers; and (ii) adlayer percolation, which sometimes mediates the population of higher layers. We also briefly comment on nucleation and growth behavior in the specific systems M/M(100) with M=Fe, Pd, Au, Cu, Ni, and Ag.