Miracle-dz/UniFAR-FTUs huggingface dataset:
Influence of anion–water interactions on the behaviour of lipases in room temperature ionic liquids

In this report, molecular dynamics simulations were applied in order to investigate the effect of Room Temperature Ionic Liquid (RTIL) anions toward the structure and dynamic properties of lipases. Two lipases were studied; Candida antarctica lipase B and Candida rugosa lipase were solvated by five RTILs that contained the same cation, with increasing hydration levels. Several properties were investigated: structural deviations and flexibility of the protein conformation, the behaviour of RTILs at the protein surface, and the interactions between RTILs and water molecules in the systems. Both lipases' conformations showed an increased structural stability in RTILs when compared to an aqueous solution. The lowest structural deviation was observed around 15 to 20 percent of water content (w/w protein). The RTIL with the chloride anion was shown to be the exception however, inducing the least structural stability at low water percentages. The flexibility of both lipases was clearly affected when transferred from aqueous into RTILs. The flexible regions found for both lipases in water were significantly more rigid in RTILs. Around the protein surface, the behaviour of RTIL anions and the water molecules was similar to other conventional organic solvents. The water retention ability for all RTIL anions was consistent for both lipases except for the bis(trifluoromethylsulfonyl)imide anion, which showed distinctive behaviour toward different protein surface properties. The effect of water content was more profound compared to the difference between the RTILs anions studied. However, it was found that the structural and dynamic properties of the lipases were affected by the behaviour of anions toward the hydration layer of the enzymes.
Photoluminescence investigation of InGaN/GaN single quantum well and multiple quantum wells

The photoluminescence investigation at a low temperature was carried out in In0.13Ga0. 87N/GaN single quantum well (SQW) and multiple quantum wells with 10 (10QW) or 5 periods. With decreasing number of wells, the emission peak shows a redshift. In the case of a low excitation power, the emission intensity is enhanced by an increase in the number of wells while it decreases in the case of a high excitation power. With increasing excitation power, the emission peak of the SQW exhibits a blueshift and its linewidth decreases, but the emission peak of the 10QW remains unchanged and its linewidth increases. Based on the theory of the quantum confined Stark effect, the behavior of the SQW and the 10QW can be well explained. This result should be highly emphasized in designing InGaN/GaN based optical devices.
A POLYMERIC BILAYER CONFIGURATION FOR A CHOLESTEROL AMPEROMETRIC BIOSENSOR BASED ON THE COMBINATION OF OVEROXIDIZED POLYPYRROLE AND A POLYNAPHTHALENE DERIVATIVE

ABSTRACT A polymeric hetero-bilayer configuration for a cholesterol amperometric biosensor based on the combination of overoxidized polypyrrole and the electrosynthesized poly(1,5-diamino-polynaphthalene) (P(1,5-DAN)) derivative was developed for the construction of a cholesterol biosensor. The enzyme cholesterol oxidase was entrapped within the inner polypyrrole layer and the P(1,5-DAN) outer layer enhanced the selectivity (by hindering diffusion of electroactive species towards the electrode) and sensitivity (by preventing diffusion of the enzymatically produced hydrogen peroxide towards the bulk solution). The sensitivity and detection limit of the biosensor were 44.99 nA mmol−1 l and 9.7 µmol l−1, respectively. Preliminary tests were carried out to study and compare the electropolymerizing characteristics of three monomers derived from naphthalene, as were 5-amino-1-naphthol (5A1N), 1,8-diaminonaphthalene (1,8-DAN) and 1,5-diaminonaphthalene (1,5-DAN). All the steps involved in the fabrication of the biosensor and the determination of cholesterol were performed in a flow system. The combined permselective properties of the two polymeric layers permitted satisfactory determination of the cholesterol content in reference synthetic serum samples.
Involvement of several pro-apoptotic but also anti-apoptotic calcium-dependent transduction pathways

Oxysterols, and particularly 7-ketocholesterol, appear to be strongly involved in the physiopathology of atherosclerosis. These molecules are suspected to be cytotoxic to the cells of the vascular wall and monocytes ⁄ macrophages, particularly by inducing apoptosis. Previous studies have demonstrated that 7-ketocholesterol-induced apoptosis is triggered by a sustained increase of cytosolic-free Ca 2+ , which elicits the mitochondrial pathway of apoptosis by activation of the calcium-dependent phosphatase calcineurin, leading to dephosphorylation of the ‘BH3 only’ protein BAD. However, thorough study of the results suggests that other pathways are implicated in 7-ketocholesterol-induced cytotoxicity. In this study, we demonstrate the involvement of two other calcium-dependent pathways during 7-ketocholesterol-induced apoptosis. The activation of the MEK fi ERK pathway by the calcium-dependent tyrosine kinase PYK 2, a survival pathway which delays apoptosis as shown by the use of the MEK inhibitor U0126, and a pathway involving another pro-apoptotic BH3 only protein, Bim. Indeed, 7-ketocholesterol treatment of human monocytic THP-1 cells induces the release of Bim-LC8 from the microtubule-associated dynein motor complex, and its association with Bcl-2. Therefore, it appears that 7-ketocholesterol-induced apoptosis is a complex phenomenon resulting from calcium-dependent activation of several pro-apoptotic pathways and also one survival pathway.
Functioning Mechanism of AlF3 Coating on the Li- and Mn-Rich Cathode Materials

We report systematic studies of the microstructural changes of uncoated and AlF3-coated Li-rich Mn-rich (LMR) cathode materials (Li1.2Ni0.15Co0.10Mn0.55O2) before and after cycling using a combination of aberration-corrected scanning/transmission electron microscopy (S/TEM) and electron energy loss spectroscopy (EELS). TEM coupled with EELS provides detailed information about the crystallographic and electronic structure changes that occur after cycling, thus revealing the fundamental improvement mechanism of surface coating. The results demonstrate that the surface coating reduces oxidation of the electrolyte at high voltage, suppressing the accumulation of a thick solid electrolyte interface (SEI) layer on electrode particle surface. Surface coating significantly enhances the stability of the surface structure and protects the electrode from severe etching/corrosion by the acidic species in the electrolyte, reducing the formation of etched surfaces and corrosion pits. Moreover, surface coating alleviate.
Studies on Purchasers and Providers of Occupational Health Services in Finland

The research questions of this thesis are all related to the performance of the occupational health services (OHS) system. The first study examined whether a company’s expenditure on preventive OHS predicts its economic performance two or four years later. If the OHS is effective it would reduce the costs of ill health and improve productivity, which would finally also lead to a better economic performance of the organization. Although the claim of OHS being profitable for employers is a fairly common statement, we found no proof for the claim. The second study showed that the obligation by law to organize preventive services and the reimbursement from the Social Insurance Institution secure the provision of occupational health services irrespective of the financial situation of the employer. The Finnish OHS system with different provider types and market structures provides a chance to examine ownership, competition and payment systems. Studies 3 and 4 examine if intensity, productivity, share of medical care, unit price and revenues differ according to the ownership of the provider and the market environment. Competition had only little impact. All provider types increased the share of medical care in a more competitive environment. Only for-profit providers reacted according to the assumptions of economic theory: they had lower unit prices and revenues in a more competitive environment. An interesting result was that the public providers increased their prices and revenues more in a competitive environment after the abolition of their price regulation. Differences due to ownership were greater than what could be achieved with increasing competition – ownership seems to be the means to control or allocate resources to OHS.
A study on the atomic hydrophobicity of peptides in aqueous solutions using molecular dynamics modeling methods

Accurate quantification of the hydrophobic/hydrophilic properties of protein surfaces requires detailed knowledge of the hydrophobicity of amino acids at the atomic level. As discussed previously in various published papers, molecular modeling can be used with effect to acquire such knowledge. In this study, molecular dynamics methods have been employed to examine the role of the distance between an amino acid atom and its nearest water molecule in relation to its intrinsic atom hydrophobicity. This distance is the radius of the water-excluding-region around the atom; therefore, it can provide information on the solvent accessibility and steric hindrance that may influence the atom hydrophobicity. Molecular models of tripeptide in the form of GXG, and pentapeptides in the form of AcWLXLL-NH2 and AcGGXGGNH2 for 20 natural amino acids in the X position were constructed and allowed to dynamically interact with surrounding water for a sufficient period of time. The distance value for each atom in all natural amino acids were calculated and analyzed against the atom/amino acid's other parameters such as radial distribution function, solvent-accessible surface area, and hydrogen bonding. It was observed that, when the dynamic factor is taken into account, peptide molecular conformation is modified noticeably with residue type. For protein surface identification purposes, preliminary results are consistent with those reported in the literature on the need to include the amino acid structural properties as well as the effects of its neighboring residues. Further investigation is envisaged in order to verify these observations.
Crystal and molecular structure of 10-substituted 9-anthracenones. Substituent size as the controlling factor for the nonplanarity of the central ring

MM2 calculations for a series of 10-R-9-anthracenones demonstrate an increase of the folding of the central ring with increasing size of the substituent. All the substituents considered prefer the pseudoaxial position except fluorine, which prefers the pseudoequatorial orientation. The anthracenone moiety approaches planarity when the size of the substituents approaches the size of the hydrogen atom. The planar conformation for 9-anthracenone is also shown by vibrational frequency calculations to be a true potential energy minimum at the ab initio 3.21G level
Preparation of Thermoplastic Magnetic Wood via Etherification and In-Situ Synthesis of Iron Oxide

Abstract Wood flour (WF) was converted not only to thermoplastic material but also to carrier matrix for in-situ synthesis of iron oxide nano-particles by a set of etherification; namely, considerable hydroxypropylation and modest carboxymethylation. A sequence of procedure for the in-situ synthesis of iron oxides includes ferrous ion-absorption of the etherified WF, precipitation of ferrous hydroxide by an alkaline treatment, and oxidation of the ferrous hydroxide. Magnetometry measurements revealed that the magnetic woody composite showed superparamagnetism (SPM) at room temperature. The observation of SPM may be of significance in the perceptibility to an external magnetic stimulus only on demand and without energy loss.
Improvement of the water solubility of tolfenamic acid by new multiple-component crystals produced by mechanochemical methods

Tolfenamic acid (HTA) is a drug characterized by very poor water solubility (13.6 nM under acidic conditions) and moderate solubility in ethanol (0.17 M). A series of new multicomponent crystals have been obtained by applying mechanochemical methods (i.e. kneading) to mixtures of HTA with sodium acetate, sodium carbonate, sodium hydroxide and imidazole. These reactions resulted in two salts (NaTA·0.5H2O and NaTA HT Form), a co-crystal of salts (NaTA·HTA·0.5NaAc·2H2O) and two salt co-crystals (NaTA·HTA·H2O/NaHCO3 and IMH-TA·HTA). Due to the lack of suitable crystals for single-crystal X-ray diffraction analysis, the structural features of the samples have been characterized by solid-state NMR (1H MAS, 13C CPMAS, 1H-13C FSLG LG-CP HETCOR and 15N CPMAS), IR(ATR) and Raman spectroscopy, VT-XRPD and elemental analysis. The evaluation of thermal stability and dissolution behavior was performed using thermogravimetry, differential scanning calorimetry and dissolution kinetic tests. The new solid-state forms show better thermal stability than pure HTA and an improved dissolution rate, which is most pronounced in NaTA·HTA·H2O/NaHCO3, NaTA HT Form and NaTA·0.5H2O.
The DL_POLY molecular dynamics package

Abstract The DL_POLY package provides a set of classical molecular dynamics programs that have application over a wide range of atomic and molecular systems. Written for parallel computers they offer capabilities stretching from small systems consisting of a few hundred atoms running on a single processor, up to systems of several million atoms running on massively parallel computers with thousands of processors. In this article we describe the structure of the programs and some applications.
Aligned Carbon Nanotube Composite Films for Thermal Management

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Controlled growth of hexagonal Zn2GeO4 nanorods on carbon fibers for photocatalytic oxidation of p-toluidine

In this paper, hexagonal Zn2GeO4 nanorods grown on the surface of carbon fibers (CFs) that were pre-activated by sodium hypochlorite were prepared by a facile solvothermal method. The possible growth mechanism has been investigated by theoretical calculations and a simulation experiment by growth of Zn2GeO4 on a 2D flat surface of graphene. The (113) crystal facet of Zn2GeO4 nanorods attached to the CFs surface was the most stable structure. Due to the synergistic effect between the photocatalytic activity of Zn2GeO4 and excellent adsorption capacity of CFs, the resultant Zn2GeO4/CFs composites exhibited excellent photocatalytic activity for oxidation of p-toluidine.
Crystal structure of (3S,Z)-3-hydroxy-3,6-dimethyl-2-(3-methylbutylidene)- 3,3a,7,7a-tetrahydrobenzofuran-4(2H)-one, C15H22O3

C15H22O3, orthorhombic, P212121 (no. 19), a = 6.983(2) Å, b = 9.271(3) Å, c = 24.155(8) Å, V = 1563.7 Å, Z = 4, Rgt(F) = 0.089, wRref(F ) = 0.285, T = 296 K.
Capillary force between a probe tip with a power-law profile and a surface or a nanoparticle

This paper presents a method to exactly calculate the capillary bridge profile and capillary force between a probe tip with a power-law profile and a surface or nanoparticle at various humidities. The shape of the probe tip is denoted by a power-law profile including a shape index, which is a general extension of the usual parabolids. The accuracy of the usual circular approximation of the capillary bridge is investigated, and it is found that great deviations may occur for capillary bridges and capillary forces at nanoscales, especially for the probe tip with a small shape index. The proportion of the capillary pressure force and the surface tension force which constitute the capillary force is also considered. The results show that the surface tension force can even be dominant at nanoscales. The influences of various parameters, including the shape index, equivalent radius of the tip, relative humidity, contact angles and separation distances, on the capillary force between a probe tip with a power-law profile and a surface or nanoparticle are studied. The rupture distances of the liquid bridges at condensation equilibrium and constant volume conditions are also compared.
RAPID DETERMINATION OF PEROXIDE VALUE IN CRUDE PALM OIL PRODUCTS USING FOURIER TRANSFORM INFRARED SPECTROSCOPY

A rapid Fourier transform infrared (FTIR) spectroscopic technique coupled with fixed NaCl cell (1 mm pathlength) was developed to measure peroxide value (PV) in crude palm oil (CPO) and crude palm kernel oil (CPKO). Calibration standards were prepared by oxidizing CPO in a fermentor at 60C over a period of 24 h. A partial least squares (PLS) calibration model for predicting PV was developed based on the 3710–3210 cm-1spectral region with reference to a single-point baseline at 3710 cm-1. The optimization of calibration factors was guided by the predicted residual error sum of squares (PRESS) test. The standard deviation (SD) of the calibration obtained was 0.46 PV over the range of 0.51–17.82 PV and the correlation coefficient (R2) was 0.998. The model was validated with an independent set of samples consisting of both laboratory and field samples. The overall SD for the validation set was sligthly higher (SD = 1.46 PV) with R2 of 0.989. Thus, it was demonstrated that PV measured by FTIR techniques was comparable to that obtained by the chemical method. The FTIR method has the
Radical scavenging characteristics of condensed tannins from barks of various tree species compared with quebracho wood tannin

Abstract The object of this study was to elucidate the relationship between the chemical structure of purified condensed tannin polymers from tree species and their radical scavenging characteristics. By means of 13C-NMR spectrometry and pyrolysis-gas chromatography/mass spectrometry (Py-GC/MS), four kinds of proanthocyanidins were identified: prorobinetinidins, profisetinidins, procyanidins, and prodelphinidins. The tannins were submitted to radical scavenging assays with DPPH and galvinoxyl radicals and from the time-course of the reactions was concluded: 1) Tannins with pyrogallol type B-ring scavenge radicals in the beginning faster than those with catechol type B-ring. 2) Tannins with catechol type B-ring needs more time to scavenge the same amount of radicals as those with pyrogallol type B-ring. 3) The IC50 values of tannins with catechol type B-ring decrease after longer reaction times with the galvinoxyl radical. 4) Radical scavenging with DPPH radical proceeds faster than that for the galvinoxyl radical.
Evaluation of Ludipress as a “Multipurpose Excipeent” for Direct Compression: Part I: Powder Characteristics and Tableting Properties

The powder characteristics and tableting properties of Ludipress, a lactose-based, free flowing granule containing povidone and crospovidone have been evaluated and compared to the physical blend of the base materials in Ludipress and to other filler/binders including Cellactose and Avicel PH 200.The data were determined in order to evaluate flowability, bulk density, tapped density, Hausner ratio, angle of repose and particle size distribution. The particle morphology and constitution were examined using scanning electron microscopy (SEM). Differential scanning calorimetry (DSC) was used to detect differences between lactose based products.Several Ludipress samples exhibited a good batch-to-batch uniformity and flow characteristics compared to the physical blend and other excipients investigated.The tableting parameters tested were crushing strength, friability and disintegration time. The ability to form coherent compacts was similar for Ludipress, Cellactose and Avicel PH 200, whereas tablets made from.
Hexachlorocyclohexane (HCH) Residues in Ya-Er Lake Area, China

Abstract Ya-Er lake region samples - soil, mud, rice, rice seed grain, sediment, snail and fish - were analysed for α-, β-, and γ-HCH, according to the standard operating procedure, as used for the necessities of the German Environmental Specimen Bank.1 The results obtained indicate unexpectedly low concentrations of the HCH-isomers in soil and mud. According to the HCH concentrations in sediment, snail and fish the pollution of the Yanjia lake is significantly higher than the pollution of the Wusi and the Honglian lakes. The bioconcentration factor of total HCH residues in rice seed grain is 0.3, which indicates that HCH residues in soil could probably be the main pollution source for crops after the banning of HCH use. Meanwhile, 1, 4-, and 1, 2- dichlorobenzenes, 1, 2, 4-trichlorobenzene, 1, 2, 3, 4-, and 1, 2, 3, 5-tetrachlorobenzenes were identified by GC-MS as the potential degradation products of HCH residues in field soil.
Heat-Treated PtCo₃ Nanoparticles as Oxygen Reduction Catalysts

PtCo3/C catalysts for oxygen reduction were prepared and heat-treated between 350 and 1000 °C under reductive conditions. The catalysts were activated by cyclic voltammetry, which resulted in the partial oxidative leaching of cobalt. Subsequent rotating disk electrode measurements showed a maximum mass activity for samples tempered at 800 °C, which yielded a 2.4 times higher activity than commercial PtCox/C. TEM images revealed that the particle size of the PtCo3/C catalysts remains almost constant until a temperature of 600 °C is reached; a further temperature increase leads to a noticeable particle growth and a broadening of the particle size distribution. XRD measurements showed that heat treatment leads to the formation of fcc-Pt, Pt3Co, fct-PtCo, fcc-PtCo, and cobalt. The fct- and fcc-PtCo phases are present in samples with the highest catalytic activities.
Détermination de la perturbation et calcul du profil de la raie semi-dégénérée 4f 4d 4p → 2p Li (I) du lithium, émise par un plasma électrolytique, tenant compte de l'effet dynamique des ions

2014 The values of the main parameters of an anodic plasma obtained by electrolysis of a molten LiC1-KC1 equimolecular mixture are corroborated or stated accurately, under a theoretical computation of the Li(I) 4f 4d 4p ~ 2p lineshape, taking into account the effect of dynamic ion broadening : electric radial field intensity |E| = 160 kV cm-1, electronic density Ne ~ 1.2 x 1017 cm-3, temperature between 5 000 and 5 300 K. The « runaway » of electrons is probably inhibited by the fact that the plasma is both very thin (5 03BCm) and partially ionized. J. Physique 44 (1983) 797y804 JUILLET 1983, Classification Physics Abstracts 32.70201352. 70201352.80201352. 90
Chemical Kinetics of the Shock-Initiated Combustion of Hydrogen at High Pressure and Low Temperatures

The ignition mechanism of the hydrogen–oxygen explosion at temperatures near 1000°K and pressures greater than 1 atm was investigated theoretically using the complete analytic solution to the kinetic equations of an abbreviated, linearized mechanism and numerical integration of the full conventional mechanism for these conditions. It was found that the analytic solution of the simplified mechanism is capable of only a qualitative description of the second limit effect observed in reflected shock experiments on ignition delays, and cannot be forced to yield quantitative agreement. The numerical integration can be forced to give quantitative agreement, but only at the cost of accepting rate‐constant expressions which do not allow quantitative description of the simpler ignition phenomena at higher temperatures and lower pressures. An exception to these conclusions is the use of analytic expressions for interpretation of branching rates early in the induction zone, which appears to be valid within wide limits.