Miracle-dz/UniFAR-FTUs huggingface dataset:
Conformational Analysis of Native Fibronectin by Means of Force Spectroscopy

Force measurements provide an excellent tool to study the folding and unfolding of single-filamentous proteins. In particular, elastic properties of muscle proteins and proteins of the extracellular matrix are of paramount interest for the understanding of structure−function relationships of fibrous proteins. In this study, we focused on the unfolding of native fibronectin, a modular extracellular matrix protein comprising different types of repeating units exhibiting a large variety of functions. Native fibronectin (220−250 kDa) from blood plasma is a dimer composed of at least three classes of repeating units, FN-I, -II, and -III domains. The domains differing in the number of amino acids all have a β-barrel structure. Statistical analysis of force−extension curves clearly revealed the distinct unfolding of FN-I (45 amino acids), FN-II (60 amino acids), and FN-III (90 amino acids). Besides data about mechanical properties of the filament, the analysis provided also information about the absolute composi.
First-principles study on superconductivity of the gold–indium alloy under high pressure

The superconductivity of gold–indium alloys has been investigated using first-principles calculations based on the density functional theory. At ambient pressure, the calculated superconducting transition temperature (T c) is 0.04 μ K in pure gold, but T c dramatically increases by substituting indium atoms for gold atoms. The gold–indium alloy having 12.5 atomic percent indium (Au0.875In0.125) shows T c of 0.1 K, and Au0.75In0. 25 marks 1.7 K. The dramatic increase in T c owing to the alloying effect is caused by the enhancement of the electron–phonon coupling. The superconductivity of gold is predicted to be drastically weakened with increasing pressure and virtually disappear at 10 GPa, but it continues up to at least 30 GPa by the inclusion of indium atoms.
Amoxicillin Removal from Aqueous Media Using Multi-Walled Carbon Nanotubes

Multi-walled carbon nanotubes (MWCNT) were used to separate amoxicillin from aqueous media. The parameters affecting amoxicillin adsorption such as pH, temperature, time, interferences of similar molecules, and the amount of adsorbent used were studied. Amoxicillin adsorption using MWCNT was compared to that using Fullerene C60 and activated carbon (AC). The adsorption efficiency of 0.1 and 0.2 g of MWCNT using in a continuous mode were 86.5% and 87.9%, respectively. Evaluation of the adsorbent capacity showed that each gram of MWCNT can absorb 22.9 mg amoxicillin. The effect of pH was studied over the range 2–8 and revealed that adsorption of the amoxicillin at the initial pH of 4.6 was more effective than any other pH. The adsorption of amoxicillin on MWCNT was much greater than Fullerene C60 and AC. Adsorption data showed that they were best fitted to the Langmuir isotherm.
The equilibrium charge distribution and electric field at a vacuum/dielectric interface

The unique equilibrium electric field configuration for a planar dielectric/vacuum interface subjected to electric stress is found, based on the requirement that the local electric field be inclined to the dielectric surface at the critical angle at which the secondary electron yield of electrons impacting the dielectric surface is unity. The critical angle is independent of the magnitude of the applied field and is a function of material properties. The electric field, potential, and charge distributions are calculated for several orientations of the interface versus the applied stress field. The results show that when the surface is charged, the electric field may be enhanced near either the cathode or the anode depending on whether the angle of the interface is greater or less than the critical angle. This is in contrast to the uncharged case, for which the field is always enhanced near the narrow end of the dielectric independent of the polarity of the applied field. The equilibrium surface charge dis.
Analysis of serum copper and zinc concentration among excess body mass persons due to their age

Metabolic alterations in physiological aging may depend on oxidative-antioxidative ba- lance and biomineral status. The aim was to analyze concentrations of serum copper (Cu) and zinc (Zn) among excess body mass persons due to their age. Material: 72 healthy Cau- casians, divided into 3 groups: AGE1, AGE2, AGE3 (30-45, 46-60, 61-75 years old respecti-vely), with body mass index (BMI) ≥ 25 kg m –2 were qualified for oral glucose tolerance test (OGTT) and fasting (G0') and 2-hours (G120') glycemia were determined (enzymatical-ly). Type 2 diabetes mellitus was excluded. Concentration of serum Cu and Zn (AAS), in- sulin (ELISA) and plasma lipids: total cholesterol, high density lipoproteins cholesterol, triacyloglyceroles (enzymatically) were measured in fasting samples. Low density lipoproteins cholesterol was obtained using Friedewald formula. Insulin Resistance ratios and Cu/Zn ratio were calculated. Results: No differences concerning BMI, waist, diastolic blood pres- sure, lipids and insulin concentrations and insulin resistance ratios were observed. Increasing G0’, G120' and systolic blood pressure from group 1 to 3 ( p =0.01, p =0.01, p =0.04 re- spectively) were found. AGE2 group had the lowest Zn concentration 10.67±3.37 µmol dm –3 , ( p =0.002) and the highest Cu/Zn ratio 1.73±0.64 ( p =0.0003). We calculated negative correlations Zn and SBP ( R =-0.45, p =0.04), Zn and DBP ( R =-0.46, p =0.04), Zn and G 120’ ( R =-0.45, p =0.03) in the oldest group. Conclusions: Different zinc concentration while aging may occur, and may imply different metabolic usage of the biominerals, especially in obese patients otherwise healthy subjects. rozkurczowym ciœnieniem têtniczym, profilem lipidowym, stê¿eniem insuliny oraz wskaŸników insulionopornoœci. Analiza grup 1-3 wykaza³a wzrastaj¹ce stê¿enie G0’, G120’ i ciœnienie skurczowe (SBP), odpowiednio p =0,01; p =0,01; p =0,04 oraz ró¿nice w stê¿eniu Zn ( p =0,002) i Cu/Zn ( p =0,0003), z najni¿- szymi wartoœciami Zn 10,67±3,37 µmol dm i najwy¿szym Cu/Zn u AGE2; AGE3 zaobserwowano ujemne korelacje dla Zn SBP ( Zn i DBP =0,04), ( =0,03). Dysproporcja stê¿eñ Zn miêdzy grup¹
Reinvestigation of the layered double hydroxide containing tetravalent cations: Unambiguous response provided by XAS and Mössbauer spectroscopies

The incorporation of tetravalent cations (Zr4+ and Sn4+) inside sheets of layered double hydroxide (LDH) was reported by Velu et al. As no local structural information was provided so far, the question here is whether the LDH structure may accommodate such a presence. From three different systems presenting the cation compositions MgAlSn, MgAlZr, and CoAlSn, we provide (by means of X-ray absorption and Mossbauer spectroscopies) clear evidence that the tetravalent cations are segregated from the LDH structure and form amorphous MIV oxide-like particles. Variation of the cell parameters, a and c, is then explained by a substitution of Al cations by the divalent cations, MII. It is also shown that despite the fact that the process of reconstruction occurs for MgAlM (M = Zr and Sn), the tetravalent cations do not participate in this structural recovery.
Stereoselectivity in cyclic and acyclic metathesis reactions

Metathesis polymers of norbornene and 1-methylnorbornene were prepared using a well-defined aryloxy(chloro)neopentylidene tungsten initiator which behaves in a stereo and regioselective manner giving predominantly cis polymers and a strong head-to-tail bias in the case of 1-methylnorbornene. This is in accord with the observation that this initiator is also very stereoselective in acyclic metathesis.
A novel preparation method of raspberry-like PMMA/SiO2 hybrid microspheres

This paper presents a novel method for preparation of raspberry-like organic−inorganic hybrid microspheres with PMMA as core and nanosilica particles as shell. A cationic monomer, 2-(methacryloyl)ethyltrimethylammonium chloride (MTC), was used as an auxiliary monomer, and nanosilica particles were deposited onto the surfaces of organic particles in aqueous medium via electrostatic interaction between nanosilica particles and MTC. The whole process required neither surface treatment for nanosilica particles nor additional surfactant or stabilizer. TEM indicated that electrostatic interaction between negatively charged silica and positively charged MTC was strong enough for the formation of colloidally stable hybrid microspheres with raspberry-like morphology. The average particle sizes and the final silica contents of the hybrid microspheres ranged from 180 to 600 nm and 15 to 60 wt %, respectively. A possible formation mechanism of the raspberry-like hybrid microspheres was proposed on the basis of the ef.
FADO: A novel self-consistency spectral population synthesis tool for the exploration of galaxy evolution at high redshift

Abstract Despite significant progress over the past decades, all state-of-the-art population synthesis (PS) codes suffer from deficiencies limiting their potential of gaining sharp insights into the star formation history (SFH) and Chemical Enrichment History (CEH) of star-forming galaxies, i.e. the neglect of nebular continuum and, the lack of a mechanism to ensure consistency between the best-fitting SFH and the observed nebular characteristics (ONC; Balmer-lines, Balmer/Paschen jumps). These introduce biases in their recovered physical properties (stellar mass M* and sSFR). FADO is a novel self-consistent PS code employing genetic optimization, publicly available (http://www.spectralsynthesis.org), capable of identifying the SFH & CEH that reproduce the ONC of a galaxy, alleviating degeneracies in the spectral fits. The current version of FADO (v1.b) uses standard BPT emission-line ratios for the classification of low redshift (z) galaxies. Whereas this permits a reliable distinction between star-forming, Composite, Seyfert and LINERs, it is inapplicable to many intermediate-z galaxies. We present an adaptation of FADO (version v1.c) to classify higher z galaxies employing the “Blue Diagram” (e.g., Lamareille 2010) for which the most prominent blue emission-lines (< [OIII]5007Å) are observable while the Hα and [NII] are inaccessible. FADO v1.c was applied to synthetic spectra simulating the evolution of galaxies formed at higher-z with different SFHs. FADO can recover the physical and evolutionary properties of galaxies, such as M* and mean age/metallicity, with an accuracy significantly better than purely-stellar codes. An outline of FADO v1.c and applications to local and intermediate-z galaxies will be presented.
A molecular dynamics study of water microclusters surrounding a phosphate ion

Molecular dynamics calculations similar to those developed for pure water by Rahman and Stillinger have been carried out for clusters of PO43−(H2O)n, where n = 6, 12, and 18. It was found that the water molecules are distributed in one, two, and three hydration shells in the n = 6, n = 12, and n = 18 clusters, respectively. There is exchange of water molecules between the hydration shells. The density profile and the velocity autocorrelation functions of the hydrogen and oxygen atoms of the water molecules are reported. For the n = 6 cluster and the first hydration shell of the n = 12 cluster the velocities of the hydrogen and oxygen atoms of the water molecules are resolved into three components in accordance with the symmetry of the phosphate ion. The autocorrelation functions of these velocity components exhibit simple time dependences.
Highly Efficient Hydroformylation of 1‐Hexene over an ortho‐Metallated Rhodium(I) Complex Anchored on a 2D‐Hexagonal Mesoporous Material

The hydroformylation reaction is an important class of reaction as it enhances the carbon chain length of an olefin molecule. RhI complexes are conventionally used as the catalyst for this reaction although they possess severe drawbacks with respect to separation and recycling. A phenyl-functionalised 2D-hexagonal mesoporous silica material has been synthesised by a surfactant templating pathway. The phenyl group of this mesoporous material was functionalised through nitration, followed by its reduction to the amine derivative. The amine group was further subjected to Schiff-base condensation, and the RhI complex was then heterogenised over its surface to yield the ortho-metallated complex anchored on the mesoporous silica matrix. The materials have been characterised by using powder X-ray diffraction, transmission electron microscopy and nitrogen adsorption/desorption studies. The RhI-loaded mesoporous material acts as a very efficient catalyst for the hydroformylation reaction of 1-hexene and exhibits high selectivity towards the formation of n-heptanal at 343 K in the presence of H2/CO at 50 bar pressure.
Theory of Systems of RodIike Particles: II. Thermotropic systems with orientation-dependent interactions

Abstract A system of rigid, inpenetrable, rodlike molecules subject to orientation-dependent mutual attractions is treated by extension of the theory presented in the preceding paper. This energy is formulated, for a system at constant volume, by considering interactions between pairs of segments in contact, rather than in terms of interactions between entire molecules. The orientation-dependent energy between a pair of segments is taken to be proportional to cos2 Ψij, where Ψij is the angle between the principal axes of their polarizability tensors, assumed to be cylindrically symmetric with respect to the molecular axis. A characteristic temperature T∗ measures the intensity of these interactions. The orientational energy of the system as a whole is of the form derived by Maier and Saupe. The orientation distribution with respect to the domain axis and the partition function are formulated with T∗ and the axial ratio x as parameters, Steric effects of molecular shape asymmetry, embodied in x, are of for.
Heterogeneous surfaces of structured hairy-rod polymer films: Preparation and methods of functionalization

We report a versatile technique for the formation of a biofunctionalized micrometer scale pattern on solids which is based on Langmuir−Blodgett multilayers of hairy-rod polymers stabilized by partial photochemical cross-linking. Three types of polymer patterns consisting of hydrophobic and hydrophilic domains are generated. These structured films are locally functionalized in two ways: (1) by activating the hairy-rod cushions with active esters and (2) by the deposition of a lipid monolayer onto the hydrophobic domains. For the latter procedure use is made of the fact that lipid monolayers are only assembled over domains with matched polarity. The fluidity and continuity of the monolayer domains was analyzed by lateral diffusion measurements on the basis of photobleaching techniques. The polarity of the domains is monitored by the interference contrast microscopic observation of water microdrops deposited on the structured hairy-rod films.
Ab initio potential energy curves for low‐lying states of carbon disulfide

Potential energy surfaces for the ground singlet (S0), lowest excited singlet (S1), and lowest triplet (T0) electronic states of carbon disulfide are explored using ab initio Hartree–Fock (HF), generalized valence bond (GVB) and multiconfiguration self‐consistent‐field (MCSCF) methods using the 6‐31G* basis. The lowest singlet hypersurface, S0, contains the linear (D∞h) equilibrium geometry ground state X 1Σ+g and the previously unreported bent (C2v) conformer 1A1. The calculated geometry of the linear state [re(C–S)=1.544 A] compares favorably with experiment [r0(C–S)=1.556 A]; there are no experimental values to compare with the calculated geometry of the bent state [re(C–S)=1.718 A, <SCS=78.4°]. The transition state between the linear and bent conformers is determined to have C2v geometry [r(C–S)=1.691 A, <SCS=103.4°] and a barrier height of 7.7 kcal/mol. We also explore the 1B2 surface, S1, and the 3B2 surface, T0, finding the equilibrium geometry, dipole moments, and vibrational frequencies of these .
Applicability of Total Acid Number Analysis to Heavy Oils and Bitumens

A project operated under the auspices of the Canadian Crude Quality Technical Association (CCQTA), examining the correlation between the total acid number (TAN) of Athabasca bitumens and corrosivity, encountered problems in applying the standard method, American Society for Testing and Materials (ASTM) D664. These problems were manifested by poor reproducibilities and resulted in a thorough review of the application of the method to bitumens and heavy oils. Factors considered were asphaltene precipitation, sample size and reagent concentrations, and a correlation to a naphthenic acid extraction method. As a result of this study, modifications to ASTM D664 were suggested, which related to initial sample handling but did not significantly alter the basic test method. Employing these modifications, a small three-laboratory round robin using an Athabasca bitumen with a mean TAN of 3.30 mg of KOH/g yielded a reproducibility of 3% relative standard deviation.
Application and intercomparison of the RADM2 and RACM chemistry mechanism including a new isoprene degradation scheme within the regional meteorology-chemistry-model MCCM

The huge number of species and reactions involved in the degradation of organic compounds does not permit explicit treatment in regional models, the use of condensed mechanisms is necessary. With increased knowledge about biogenic VOC chemistry, updates of the organic chemistry have become necessary. Geiger et al. (2003) introduced a RACM mechanism with improved isoprene and biogenic VOC chemistry. To understand the mechanisms, case studies were performed: A box-model-intercomparison and MCCM (Grell et al., 2000) cross-validations. Focusing on ozone, differences were rather small. In the regional applications, RADM2 produced the highest daily ozone concentrations. Intercomparisons with measurements result in good correlation.
Poly(ethylene terephthalate) copolymers containing nitroterephthalic units. II. Crystallization and conformational studies

The effect of incorporating a nitro side group into the phenylene units of poly(ethylene terephthalate) (PET) on the conformation and crystallizability of this polyester was evaluated. Random poly(ethylene terephthalate-co-nitroterephthalate) (PETNT) copolymers containing 5, 10, and 15 mol % nitroterephthalic units were investigated with reference to PET. All the examined copolymers were semicrystalline and were found to adopt the triclinic crystal structure of PET, with the nitrated units being excluded from the crystallites. Both the crystallinity and crystallization rate of PETNT largely decreased with the content of nitrated units, and the OCH2CH2O trans-to-gauche conformational ratio increased with crystallization, attaining comparable values for all the compositions. The conformation and crystallinity of isothermally crystallized PET and PETNT samples could be correlated with the size of the crystallites generated in each case. However, a different crystal perfecting mechanism seemed to operate for PET and for the PETNT copolymers when they were subjected to annealing. © 2002 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys 40: 2759–2771, 2002
Gaussian-3 (G3) theory for molecules containing first and second-row atoms

Gaussian-3 theory (G3 theory) for the calculation of molecular energies of compounds containing first (Li–F) and second row (Na–Cl) atoms is presented. This new theoretical procedure, which is based on ab initio molecular-orbital theory, modifies G2 theory [J. Chem. Phys. 94, 7221 (1991)] in several ways including a new sequence of single point energy calculations using different basis sets, a new formulation of the higher level correction, a spin–orbit correction for atoms, and a correction for core correlation. G3 theory is assessed using 299 energies from the G2/97 test set including enthalpies of formation, ionization potentials, electron affinities, and proton affinities. This new procedure corrects many of the deficiencies of G2 theory. There is a large improvement for nonhydrogen systems such as SiF4 and CF4, substituted hydrocarbons, and unsaturated cyclic species. Core-related correlation is found to be a significant factor, especially for species with unsaturated rings. The average absolute devi.
EFFECT OF SOME ORGANIC, CHEMICAL AND BIO-FERTLIZERS ON GARLIC (Allium sativum L.): 2. CHICKEN MANURE.

Two experiments were carried out on garlic clone Sids 40, in the vegetable private farm at Tawila village Dakahila Governorate during two successive seasons 2003/2004 and 2004/2005 to study the effect of chicken manure (10 and 20 m/fed), three phosphorus levels (25, 50 and 75 kg P2O5/fed), phosphorien (with 3 kg/fed and without) and potassium fertilization (soil fertilization 72 kg K2O/fed and 60 kg K2O/fed + 1% K2O/fed as foliar fertilization) on growth, yield and its components, chemical composition and storability of garlic. The results indicated that treatment of 20 m chicken manure/fed + 50 kg P2O5/fed + with phosphorien (3 kg/fed) + 60 kg K2O/fed + 1% K2O/fed foliar fertilization gave the best results for (fresh weight/plant, dry weight /plant, leaf area/plant, bulb diameter at 160 days after planting, weight of bulb/plant, bulb yield/fed, N, P and K percentage and total chlorophyll content) during the two seasons. But, it had the lowest values of bulbing ratio at 120 and 160 days after planting at the two seasons, the same treatment had the lowest value of total weight of loss percentage of bulbs in the second season. While the treatment of 20 m chicken manure/fed + 75 kg P2O5/fed + without phosphorien + 60 kg K2O/fed + 1% K2O/fed foliar fertilization gave lowest value of total weight of loss percentage of bulbs in the first season. Therefore, the treatment of 20 m chicken manure/ fed + 50 kg P2O5/fed + with phosphorien ( 3 kg/fed) + 60 kg K2O/fed + 1% K2O/fed foliar fertilization could be recommended for raising garlic yield with good quality bulbs.
Rechnergest?tzte Konfigurierung von RI-Flie?bildern am Beispiel von Pumpen

Knowledge-based Design of PI Diagrams Exemplified for Pumps in Chemical Plant. To date, computer-aided design for flow-sheets has focussed on drawing procedures and reports extracted from these drawings. Today's software technology offers important potential which has still not been fully exploited, e.g. for the design of PI diagrams as front-end application of CAD systems. PI diagrams for process units can be designed by means of knowledge-based systems. The input information which has to be supplied by the process engineer comprises e.g. physico-chemical properties, process conditions and start-up and shut-down procedures. The results are PI diagrams as well as the documentation of the design criteria and operating instructions if manual operations on site are necessary. The potential of knowledge-based computer-aided design of PI diagrams is demonstrated in the case of pumps in chemical plant.