Thermodynamics of a Peyrard–Bishop One-Dimensional Lattice with On-site “Hump” Potential

This paper presents a thermodynamic study of DNA through a Peyrard–Bishop one-dimensional lattice with an on-site “hump” potential. The transfer integral operator method was used to obtain the thermodynamic properties of the system and the solution of the Schrödinger-type equation that emerges from this formalism was determined by the variational method. With the parameters of the potential, commonly used in literature, the value obtained for the denaturation temperature was extremely high. This work suggests different parameters to describe the thermodynamics of DNA macromolecule.     

W/O/W Multiple Emulsions Obtained by One‐Step Emulsification Method and Evaluation of the Involved Variables

The effects of some composition variables on the development of multiple emulsions by one‐step method were evaluated and their morphology characterized. The formulations that remained stable during the period of the test were submitted to centrifugation and thermal stress tests. The stability and the morphology of multiple droplets were affected not only by the type and concentration of the surfactants employed, but also by the water/oil ratios used. The results suggest that the formation of multiple droplets could involve a combination of transitional and catastrophic phase inversions. The results provide improved knowledge about the one‐step emulsification method, a simplified process to prepare multiple emulsions when compared to the two‐steps method.     

Early stages hydration of high initial strength Portland cement

This work complements a quantitative thermogravimetric study of the first 24 h of hydration of a high initial strength and sulphate resistant Portland cement (HS SR PC) using non-conventional differential thermal analysis (NCDTA) and Vicat needle method. Different water/cement (W/C) ratios from 0.35 to 0.85 were used to evaluate the most indicated operating conditions to maximize calcium hydroxide production for further use in CO₂ capture. Thermogravimetric analysis data performed at 4 and 24 h of hydration were also compared to the NCDTA and Vicat data for each kind of paste, to analyze the influence of the W/C ratio on the simultaneous hydration and setting process. The increase of the W/C ratio increases the induction time retards the solidification and setting processes but increases the hydration degree as the W/C ratio is increased from 0.45. At 24 h, products prepared with 0.35 W/C ratio present a little higher hydration degree than those prepared with W/C = 0.45, because of the highest level of temperature in the reacting mixture in the former case, during the first 8 h. There is a practical limit of W/C = 0.66 to prepare the pastes, due to a limit of the miscibility between HS SR PC and water, above which, the excess of water forms a separated phase that does not interfere in the hydration process.     

Spectral bounds for the independence ratio and the chromatic number of an operator

We define the independence ratio and the chromatic number for bounded, self-adjoint operators on an L ²-space by extending the definitions for the adjacency matrix of finite graphs. In analogy to the Hoffman bounds for finite graphs, we give bounds for these parameters in terms of the numerical range of the operator. This provides a theoretical framework in which many packing and coloring problems for finite and infinite graphs can be conveniently studied with the help of harmonic analysis and convex optimization. The theory is applied to infinite geometric graphs on Euclidean space and on the unit sphere.     

Synthesis and characterization of a silylated Brazilian clay mineral surface

Clay mineral containing kaolinite, illite and montmorillonite was organofunctionalized with silylating agents: (3-aminopropyl)triethoxysilane, 3-[2-(2-aminoethylamino)ethylamino]propyl-trimethoxysilane and (3-mercaptopropyl)trimethoxy-silane, to yield three hybrids labelled Clay1, Clay2 and Clay3, respectively. These solids were characterized using elemental analysis, thermogravimetry, X-ray diffractometry, infrared spectroscopy, scanning electron micrograph, and ²⁹Si and ²⁷Al solid state NMR. Immobilized quantities of the organic groups were 0.66 mmol g^?1, 0.48 mmol g^?1 and 0.88 mmol g^?1 for Clayx (x = 1–3), respectively. X-ray diffraction patterns confirmed the immobilization of silanes onto the surface without changes in the textural properties of the clay mineral as noted from the SEM images. Spectroscopic measurements were in agreement with the covalent bonding between the silanes and the hydroxyl groups deposited on the surface. The new hybrids were utilized as adsorbents of cobalt in aqueous solution, with retention values of 0.78 mmol g^?1, 1.1 mmol g^?1 and 0.70 mmol g^?1 for Clayx (x = 1–3), respectively.     

Explaining statin inhibition effectiveness of HMG-CoA reductase by quantum biochemistry computations

By taking advantage of the crystallographic data of 3-hydroxy-3-methylglutaryl coenzyme A reductase (HMGR) complexed with statins, a quantum biochemistry study based on the density functional theory is performed to estimate the interaction energy for each statin when one considers binding pockets of different sizes. Assuming a correlation between statin potency and the strength of the total HMGR-statin binding energy, clinical data as well as IC(50) values of these cholesterol-lowering drugs are successfully explained only after stabilization of the calculated total binding energy for a larger size of the ligand-interacting HGMR region, one with a radius of at least 12.0 ?. Actually, the binding pocket radius suggested by classic works, which was based solely on the interpretation of crystallographic data of the HMGR-statin complex, is smaller than that necessary to achieve total binding energy convergence in our simulations. Atorvastatin and rosuvastatin are shown to be the most strongly bound HMGR inhibitors, while simvastatin and fluvastatin are the weakest ones. A binding site, interaction energy between residues and statin atoms, and residues domain (BIRD) panel is constructed, indicating clear quantum biochemistry-based routes for the development of new statin derivatives.     

Comparative Studies of the (Anti) Mutagenicity of Baccharis dracunculifolia and Artepillin C by the Bacterial Reverse Mutation Test

Baccharis dracunculifolia is a plant native from Brazil, commonly known as 'Alecrim-do-campo' and 'Vassoura' and used in alternative medicine for the treatment of inflammation, hepatic disorders and stomach ulcers. Previous studies reported that artepillin C (ArtC, 3-{4-hydroxy-3,5-di(3-methyl-2-butenyl)phenyl}-2(E)-propenoic acid), is the main compound of interest in the leaves. This study was undertaken to assess the mutagenic effect of the ethyl acetate extract of B. dracunculifolia leaves (Bd-EAE: 11.4-182.8 μg/plate) and ArtC (0.69-10.99 μg/plate) by the Ames test using Salmonella typhimurium strains TA98, TA97a, TA100 and TA102, and to compare the protective effects of Bd-EAE and ArtC against the mutagenicity of a variety of direct and indirect acting mutagens such as 4-nitro-O-phenylenediamine, sodium azide, mitomycin C, benzo[a]pyrene, aflatoxin B1, 2-aminoanthracene and 2-aminofluorene.The mutagenicity test showed that Bd-EAE and ArtC did not induce an increase in the number of revertant colonies indicating absence of mutagenic activity. ArtC showed a similar antimutagenic effect to that of Bd-EAE in some strains of S. typhimurium, demonstrating that the antimutagenic activity of Bd-EAE can be partially attributed to ArtC. The present results showed that the protective effect of whole plant extracts is due to the combined and synergistic effects of a complex mixture of phytochemicals, the total activity of which may result in health benefits.     

Evaluation of Colloids and Activation Agents for Determination of Melamine Using UV-SERS

UV-SERS measurements offer a great potential for environmental or food (detection of food contaminats) analytics. Here, the UV-SERS enhancement potential of various kinds of metal colloids, such as Pd, Pt, Au, Ag, Au-Ag core-shell, and Ag-Au core-shell with different shapes and sizes, were studied using melamine as a test molecule. The influence of different activation (KF, KCl, KBr, K(2)SO(4)) agents onto the SERS activity of the nanomaterials was investigated, showing that the combination of a particular nanoparticle with a special activation agent is extremely crucial for the observed SERS enhancement. In particular, the size dependence of spherical nanoparticles of one particular metal on the activator has been exploited. By doing so, it could be shown that the SERS enhancement increases or decreases for increasing or decreasing size of a nanoparticle, respectively. Overall, the presented results demonstrate the necessity to adjust the nanoparticle size and the activation agent for different experiments in order to achieve the best possible UV-SERS results.     

Stereoselective synthesis of pseudoglycosides catalyzed by TeCl4 under mild conditions

Catalytic amounts of tellurium(IV) tetrachloride were used to promote the O-glycosylation of 3,4,6-tri-O-acetyl-d-glucal to give the corresponding 2,3-unsaturated-O-glycosides. With simple alcohols, the desired compounds were obtained in good yields and excellent anomeric selectivity in a short reaction time using only 2 mol % of the catalyst. The application of the method in the synthesis of a small set of glycopyranosides with rigid or flexible linkers gave the corresponding α anomers as products in good yields. Further applications of some of the synthesized compounds in allylation reaction of aldehydes gave the corresponding homoallylic alcohols in good yields.     

Evaluation of surface sediment contamination by polycyclic aromatic hydrocarbons in colony Z3—(Patos Lagoon, Brazil)

This paper describes the extraction and analysis of Polyaromatic Hydrocarbons (PAHs) in five points of the Patos Lagoon Estuary. These points were in the area named “colony Z3”, which is a craft fishermen community in Pelotas City (southern Brazil). Samples were collected in July of 2007, and the concentrations of 16 USEPA priority polycyclic aromatic hydrocarbons (PAHs) were determined by gas chromatography coupled to a mass spectrometry detector (GC/MS). The PAH concentrations ranged from 4.7 to 112.5 µg kg^− 1 dry weight. Sediment samples with the highest PAH concentrations appeared at point 2, which is a pier. The correlation between the total organic material (TOM) and the total PAH concentration suggests that TOM plays an important role in controlling the PAH levels in sediments. According to the observed ratios of individual PAHs, the contamination in the studied areas originated both from high-temperature pyrolytic processes and petrogenic sources. The levels of PAHs at the studied sites in the Z3 colony (Patos Lagoon) were low enough that they should not exert adverse biological effects.