On the taxonomic value of the anatomical structure of vegetative organs and inflorescence axis of Abolboda species (Xyridaceae - Poales)

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Electrochemical genosensors for the detection of Bonamia parasite. Selection of single strand-DNA (ssDNA) probes by simulation of the secondary structure folding

A post-PCR nucleic acid work by comparing experimental data, from electrochemical genosensors, and bioinformatics data, derived from the simulation of the secondary structure folding and prediction of hybridisation reaction, was carried out in order to rationalize the selection of ssDNA probes for the detection of two Bonamia species, B. exitiosa and B. ostreae, parasites of Ostrea edulis.Six ssDNA probes (from 11 to 25 bases in length, 2 thiolated and 4 biotinylated) were selected within different regions of B. ostreae and B. exitiosa PCR amplicons (300 and 304 bases, respectively) with the aim to discriminate between these parasite species. ssDNA amplicons and probes were analyzed separately using the "Mfold Web Server" simulating the secondary structure folding behaviour. The hybridisation of amplicon-probe was predicted by means of "Dinamelt Web Server". The results were evaluated considering the number of hydrogen bonds broken and formed in the simulated folding and hybridisation process, variance in gaps for each sequence and number of available bases. In the experimental part, thermally denatured PCR products were captured at the sensor interface via sandwich hybridisation with surface-tethered probes (thiolated probes) and biotinylated signalling probes. A convergence between analytical signals and simulated results was observed, indicating the possibility to use bioinformatic data for ssDNA probes selection to be incorporated in genosensors. (C) 2011 Elsevier B.V. All rights reserved.

Gaussian basis sets to the theoretical study of the electronic structure of perovskite (LaMnO3)

The Generator Coordinate Hartree-Fock (GCHF) method is applied to generate extended (20s14p), (30s19p13d), and (31s23p18d) Gaussian basis sets for the 0, Mn, and La atoms, respectively. The role of the weight functions (WFs) in the assessment of the numerical integration range of the GCHF equations is shown. These basis sets are then contracted to [5s3p] and [11s6p6d] for 0 and Mn atoms, respectively, and [17s11p7d] for La atom by a standard procedure. For quality evaluation of contracted basis sets in molecular calculations, we have accomplished calculations of total and orbital energies in the Hartree-Fock-Roothaan (HFR) method for (MnO1+)-Mn-5 and (LaO1+)-La-1 fragments. The results obtained with the contracted basis sets are compared with values obtained with the extended basis sets. The addition of one d polarization function in the contracted basis set for 0 atom and its utilization with the contracted basis sets for Mn and La atoms leads to the calculations of dipole moment and total atomic charges of perovskite (LaMnO3). The calculations were performed at the HFR level with the crystal [LaMnO3](2) fragment in space group C-2v the values of dipole moment, total energy, and total atomic charges showed that it is reasonable to believe that LaMnO3 presents behaviour of piezoelectric material. (C) 2003 Elsevier B.V. All rights reserved.

AN INVESTIGATION OF THE ELECTRONIC-STRUCTURE OF THE ANTITUMOR DRUG ELLIPTICINE AND ITS DERIVATIVES .1. GEOMETRICAL AM1 STUDY

Ellipticine and its derivatives are a class of molecules that show antitumor and cytotoxic activity with a multimodal mechanism of action. In this paper we report a preliminary Austin Method One (AM1) study of ellipticine and some molecules derived from it. We have observed a relationship between charge density distribution and biological selectivity. A mechanism that could improve cytotoxic activity is proposed.

Basis sets applied to the theoretical study of the vibrational structure of hexaaquaaluminum(III) ion

Gaussian basis sets were developed with the Generator Coordinate Hartree-Fock (GCHF) method for the atoms from H (14s), O (23s16p), and Al (29sl9p) in the ground state. These basis sets were then contracted to 3s (12,1,1), 5s3p (18,2,1,1,1/14,1,1), and 7s5p (20,3,2,1,1,1,1/14,2,1,1,1) for H, O and Al atoms, respectively, by a standard procedure. The quality of contracted basis sets in molecular calculations was evaluated through studies of the total and orbital (epsilon(HOMO) and epsilon(HOMO-1)) energies at the HF level for the hexaaquaaluminum(III) ion, [AI(H(2)O)(6)](3+). For the O atom, the 5s3p was supplemented with d polarization function and it was used in combination with 3s, and 7s5p for H and Al atoms was used to the theoretical interpretation of the Infrared (IR) spectrum of hexaaquaaluminum(III) ion. The calculations of the IR-spectrum were also performed at the HF level and it showed that the basis sets obtained with the aid of GCHF method lead to the selection of useful contracted Gaussian basis sets for the theoretical study of vibrational property of ionic specie of our interest. (C) 2004 Elsevier B.V. All rights reserved.

Development of basis sets to calculations of the electronic structure of YMnO3

The generator coordinate Hartree-Fock method was used to develop 20s17p, 30s20p14d, and 30s21p16d Gaussian basis sets for the O ((3)p), Mn (S-6), and Y (D-2) atoms, respectively. The Gaussian basis sets were contracted to 20s17p/9s7p, 30s20p14d/11s7p7d, and 30s21p16d/14s7p7d and utilized in calculations of total energy and orbital energies of the (MnO1+)-Mn-5 and (YO1+)-Y-3 fragments to evaluate its quality in molecular studies. Finally, the contracted basis set for O atom was supplemented with one polarization function of d symmetry and used along with the other contracted basis sets (for Mn and Y) to calculate dipole moments, total energy, and total atomic charges in YMnO3 in space group D-6h. The analysis of those properties showed that is reasonable to believe that YMnO3 present behavior of piezoelectric material. (C) 2003 Elsevier B.V. All rights reserved.

Theoretical investigation of the electronic structure and absorption spectra of carbon cluster nanotubes

Electronic and optical properties of recently discovered single-shell carbon cluster nanotubes are studied through a semiempirical INDOCI method. The calculations are performed within the cluster model and include up to 196 atoms. The trend of the forbidden band gap with the number of carbon atoms (Cn n = 60, 10, 140) for a fixed diameter is analyzed. With increasing n the band gap decreases, as expected. The tubule, with diameter of 7.2Å (as C60-Buckyball) is predicted to be a metal or a narrow-gap semiconductor. The calculated absorption spectra of the clusters show a characteristic strong peak around 40,000 cm-1. Other features of the calculated UV-visible absorption spectra are discussed. © 1994.

Evolution of the fractal structure during sintering of SnO2 compacted sol-gel powder

The structural evolution during sintering of compacted SnO2 sol-gel powder was investigated using nitrogen adsorption isotherm analysis. Results show that for sintering temperatures up to 400°C the samples have a fractal pore size distribution. As the sintering temperature increases, a structural rearragement occurs, allowing an increase of the efficiency of particle packing and the reduction of fractality. Above 400°C, the pore size growth associated with grain coalescence is the main structural change observed as the sintering temperature increases. © 1995.

Density functional theory calculation of the electronic structure of Ba0.5Sr0.5TiO3: Photoluminescent properties and structural disorder

First-principles quantum-mechanical techniques, based on density functional theory (B3LYP level) were employed to study the electronic structure of ordered and deformed asymmetric models for Ba0.5Sr 0.5TiO3. Electronic properties are analyzed and the relevance of the present theoretical and experimental results on the photoluminescence behavior is discussed. The presence of localized electronic levels in the band gap, due to the symmetry break, would be responsible for the visible photoluminescence of the amorphous state at room temperature. Thin films were synthesized following a soft chemical processing. Their structure was confirmed by x-ray data and the corresponding photoluminescence properties measured.

Comparison of the population structure of the fiddler crab Uca vocator (Herbst, 1804) from three subtropical mangrove forests

The population structure of U. vocator was investigated during a one-year period in three mangrove forests in southeast Brazil. The study specifically addressed comparisons on individual size juvenile recruitment and sex-ratio. The structure of the mangrove forests, i.e. density, basal area, and diameter, and the physical properties of sediments. i.e. texture and organic matter contents, were also examined. A catch-per-unit-effort (CPUE) technique was used to sample the crab populations using 15-min sampling periods by two people. Males always outnumbered females, probably due to ecological and behavioural attributes of these crabs. The median size of fiddler crabs differed among the sampled populations. The mangroves at Indaiá and Itamambuca showed higher productivity than those at Itapanhaú, where oil spills impacting the shore were reported. Marked differences were found regarding individual size, either their size at the onset of sexual maturity or their asymptotic size, suggesting that food availability may be favouring growth in the studied populations.

The influence of the flame structure on the combustion oscillations in a cylindrical chamber

An experimental study has been conducted with the objective of investigating the effects of the flame structure in the combustion oscillation conditions into a laboratorial scale cylindrical chamber. The experiments were conducted in a water-jacketed 1-m long by 25-cm internal diameter stainless steel vertical tube. The combustor operated with liquefied petroleum gas (LPG) in both oscillatory and non oscillatory conditions, under the same input conditions. Part of the reactant mixture was excited acoustically, before the burner exit, by a speaker positioned strategically. The burner was aligned with the chamber longitudinal axis and positioned at its bottom. The experiments were conducted for 0.16 g/s of LPG burning in stoichiometric equivalence ratio. To analyze the flame structure the image tomographic reconstruction process were used, and the resultant images were associated to the oscillatory conditions (frequency and amplitude) into the combustion chamber. The main conclusions were: 1) when the flame premixed condition increase, for example 60% of the total air flow rate is premixed with LPG, the region of intense energy released is close to burner exit and strong amplitudes of oscillation (close to 50 mbar) were obtained into the chamber; 2) for long flames, predominantly diffusive flames, just weak amplitudes were detected, in the spite of the speaker exiting the premixed flow; 3) when the energy is released distributed through the combustion chamber, the long flame acts like a baffle. Copyright © 2006 by the American Institute of Aeronautics and Astronautics, Inc. All rights reserved.

The small x behavior of the gluon structure function from total cross-sections

Within a QCD-based eikonal model with a dynamical infrared gluon mass scale we discuss how the small x behavior of the gluon distribution function at moderate Q 2 is directly related to the rise of total hadronic cross-sections. In this model the rise of total cross-sections is driven by gluon-gluon semihard scattering processes, where the behavior of the small x gluon distribution function exhibits the power law xg(x, Q 2) = h(Q 2)x( -∈). Assuming that the Q 2 scale is proportional to the dynamical gluon mass one, we show that the values of h(Q 2) obtained in this model are compatible with an earlier result based on a specific nonperturbative Pomeron model. We discuss the implications of this picture for the behavior of input valence-like gluon distributions at low resolution scales. © 2008 World Scientific Publishing Company.

Temporal and Spatial Scaling of the Genetic Structure of a Vector-Borne Plant Pathogen

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Cyclosporin A causes impairment of the ventral prostate tissue structure of Wistar rats

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Effect of annealing on the semicrystalline structure of normal and waxy corn starches

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)