Estrogen receptor: Structural differences and potential implications on selectivity examined by the GRID/CPCA approach

Selective Estrogen Receptor Modulators ( SERMs) have been developed, but the selectivity towards the subtypes ( ER or ER is not well understood. Based on three-dimensional structural properties of ligand binding domains, a model that takes into account this aspect was developed via molecular interaction fields and consensus principal component analysis (GRID/CPCA).

Leakage Detection And Localization Method Based On A Hybrid Inverse/Direct Modelling Approach Suitable For Handling Multiple-Leak Scenarios

When an accurate hydraulic network model is available, direct modeling techniques are very straightforward and reliable for on-line leakage detection and localization applied to large class of water distribution networks. In general, this type of techniques based on analytical models can be seen as an application of the well-known fault detection and isolation theory for complex industrial systems. Nonetheless, the assumption of single leak scenarios is usually made considering a certain leak size pattern which may not hold in real applications. Upgrading a leak detection and localization method based on a direct modeling approach to handle multiple-leak scenarios can be, on one hand, quite straightforward but, on the other hand, highly computational demanding for large class of water distribution networks given the huge number of potential water loss hotspots. This paper presents a leakage detection and localization method suitable for multiple-leak scenarios and large class of water distribution networks. This method can be seen as an upgrade of the above mentioned method based on a direct modeling approach in which a global search method based on genetic algorithms has been integrated in order to estimate those network water loss hotspots and the size of the leaks. This is an inverse / direct modeling method which tries to take benefit from both approaches: on one hand, the exploration capability of genetic algorithms to estimate network water loss hotspots and the size of the leaks and on the other hand, the straightforwardness and reliability offered by the availability of an accurate hydraulic model to assess those close network areas around the estimated hotspots. The application of the resulting method in a DMA of the Barcelona water distribution network is provided and discussed. The obtained results show that leakage detection and localization under multiple-leak scenarios may be performed efficiently following an easy procedure.

Multivariate optimization and validation of an analytical methodology by RP-HPLC for the determination of losartan potassium in capsules

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Evolutionary Changes in the Complexity of the Tectum of Nontetrapods: A Cladistic Approach

Background: The tectum is a structure localized in the roof of the midbrain in vertebrates, and is taken to be highly conserved in evolution. The present article assessed three hypotheses concerning the evolution of lamination and citoarchitecture of the tectum of nontetrapod animals: 1) There is a significant degree of phylogenetic inertia in both traits studied (number of cellular layers and number of cell classes in tectum); 2) Both traits are positively correlated accross evolution after correction for phylogeny; and 3) Different developmental pathways should generate different patterns of lamination and cytoarchitecture.Methodology/Principal Findings: The hypotheses were tested using analytical-computational tools for phylogenetic hypothesis testing. Both traits presented a considerably large phylogenetic signal and were positively associated. However, no difference was found between two clades classified as per the general developmental pathways of their brains.Conclusions/Significance: The evidence amassed points to more variation in the tectum than would be expected by phylogeny in three species from the taxa analysed; this variation is not better explained by differences in the main course of development, as would be predicted by the developmental clade hypothesis. Those findings shed new light on the evolution of an functionally important structure in nontetrapods, the most basal radiations of vertebrates.

Approach combining on-line metal exchange and tangential-flow ultrafiltration for in-situ characterization of metal species in humic hydrocolloids

This paper deals with the development and optimization of an analytical procedure using ultrafiltration and a flow-injection system, and its application in in-situ experiments to characterize the lability and availability of metal species in humic-rich hydrocolloids. The on-line system consists of a tangential flow ultrafiltration device equipped with a 3-kDa filtration membrane. The concentration of free ions in the filtrate was determined by atomic-absorption spectrometry, assuming that metals not complexed by aquatic humic substances (AHS) were separated from the complexed species (M-AHS) retained by the membrane. For optimization, exchange experiments using Cu(II) solutions and AHS solutions doped with the metal ions Ni(II), Mn(II), Fe(III), Cd (II), and Zn(II) were carried out to characterize the stability of the metal-AHS complexes. The new procedure was then applied in-situ at a tributary of the Ribeira do Iguape river (Iguape, São Paulo State, Brazil) and evaluated using the ions Fe(III) and Mn(II), which are considered to be essential constituents of aquatic systems. From the exchange between metal-natural organic matter (M-NOM) and the Cu(II) ions it was concluded that Cu(II) concentrations > 485 mu g L(-1) were necessary to obtain maximum exchange of the complexes Mn-NOM and Fe-NOM, corresponding to 100% Mn and 8% Fe. Moreover, the new analytical procedure is simple and opens up new perspectives for understanding the complexation, transport, stability, and lability of metal species in humic-rich aquatic environments.

A new approach for thermal performance calculation of cross-flow heat exchangers

A new numerical methodology for thermal performance calculation in cross-flow heat exchangers is developed. Effectiveness-number of transfer units (epsilon-NTU) data for several standard and complex flow arrangements are obtained using this methodology. The results are validated through comparison with analytical solutions for one-pass cross-flow heat exchangers with one to four rows and with approximate series solution for an unmixed-unmixed heat exchanger, obtaining in all cases very small errors. New effectiveness data for some complex configurations are provided. (c) 2005 Elsevier Ltd. All rights reserved.

Spin-1 particle in the light-front approach

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

DIRAC CONFINEMENT BY A VARIATIONAL APPROACH

An analytical approximate method for the Dirac equation with confining power law scalar plus vector potentials, applicable to the problem of the relativistic quark confinement, is presented. The method consists in an improved version of a saddle-point variational approach and it is applied to the fundamental state of massless single quarks for some especial cases of physical interest. Our treatment emphasizes aspects such as the quantum-mechanical relativistic Virial theorem, the saddle-point character of the critical point of the expectation value of the total energy, as well as the Klein paradox and the behaviour of the saddle-point variational energies and wave functions.

A new approach for determining stability constants of metal ion complexes in aquatic systems based on flow injection-ion exchange-flame atomic absorption spectrometry coupling

A method based an ion exchange(IE)-atomic absorption spectrometry(AAS) coupled by flow techniques, allowing the determination of formation constants of, at least, the first species of complex systems, in aqueous solution, was developed.The IE-AAS coupling reduces significantly the number of experimental steps in comparison with IE batch methods, resulting in an important increase in analytical rate. The method is simple both from experimental and computational points of view, making possible its utilization by workers without special expertise in the field of complex equilibria in solution. on the other hand, taking into account mainly the amount of hollow cathode lamps available to date, the developed procedure may be applied, within certain limitations, to the study of many systems whose features prevent the use of traditional approaches.

Nonperturbative approach to potentials in impenetrable boxes based on quasi-exact solvability

In this work we develop an approach to obtain analytical expressions for potentials in an impenetrable box. In this kind of system the expression has the advantage of being valid for arbitrary values of the box length, and respect the correct quantum limits. The similarity of this kind of problem with the quasi exactly solvable potentials is explored in order to accomplish our goals. Problems related to the break of symmetries and simultaneous eigenfunctions of commuting operators are discussed.

Amplitude ratios and the approach to bulk criticality in parallel plate geometries

We present analytical and numerical results for the specific heat and susceptibility amplitude ratios in parallel plate geometries. The results are derived using field-theoretic techniques suitable to describe the system in the bulk limit, i.e., (L/ξ±)≫ 1, where L is the distance between the plates and ξ± is the correlation length above (+) and below (-) the bulk critical temperature. Advantages and drawbacks of our method are discussed in the light of other approaches previously reported in the literature.

Analytical functions for the calculation of hyperspherical potential curves of atomic systems

We present angular basis functions for the Schrödinger equation of two-electron systems in hyperspherical coordinates. By using the hyperspherical adiabatic approach, the wave functions of two-electron systems are expanded in analytical functions, which generalizes the Jacobi polynomials. We show that these functions, obtained by selecting the diagonal terms of the angular equation, allow efficient diagonalization of the Hamiltonian for all values of the hyperspherical radius. The method is applied to the determination of the 1S e energy levels of the Li + and we show that the precision can be improved in a systematic and controllable way. ©2000 The American Physical Society.

An analytical solution to the optimal power flow

This letter presents an approach for a geometrical solution of an optimal power flow (OPF) problem for a two-bus system (slack and PV busses). The algebraic equations for the calculation of the Lagrange multipliers and for the minimum losses value are obtained. These equations are used to validate the results obtained using an OPF program.

Soliton propagation in a medium with Kerr nonlinearity and resonant impurities: A variational approach

The soliton propagation in a medium with Kerr nonlinearity and resonant impurities was studied by a variational approach. The existence of a solitary wave was shown within the framework of a combined nonintegrable system composed of one nonlinear Schrödinger and a pair of Bloch equations. The analytical solution which was obtained, was tested through numerical simulations confirming its solitary wave nature.

Estimation of variances of the effects of incomplete diallels using a matrix approach

A matrix approach is described for assessing the variance of effects in incomplete diallels designs. The method is illustrated by reference to simulated complete and incomplete diallels using different combinations of constraints, average degree of dominance and, for the incomplete diallel, number of hybrids. Our results showed that caution should be taken in working with incomplete diallels under conditions of overdominance because there were changes in the rank of the genotypes when the excluded hybrid had parents with a low frequency of the favorable allele (i.e. the allele which increases expression of a character). The expression described in this paper is a rapid and safe approach to estimate variances and covariances of the effects of contrasts of incomplete diallels. Copyright by the Brazilian Society of Genetics.