Role of Halogen Bonds in Thyroid Hormone Receptor Selectivity: Pharmacophore-Based 3D-QSSR Studies

Most physiological effects of thyroid hormones are mediated by the two thyroid hormone receptor subtypes, TR alpha and TR beta. Several pharmacological effects mediated by TR beta might be beneficial in important medical conditions such as obesity, hypercholesterolemia and diabetes, and selective TR beta activation may elicit these effects while maintaining an acceptable safety profile, To understand the molecular determinants of affinity and subtype selectivity of TR ligands, we have successfully employed a ligand- and structure-guided pharmacophore-based approach to obtain the molecular alignment of a large series of thyromimetics. Statistically reliable three-dimensional quantitative structure-activity relationship (3D-QSAR) and three-dimensional quantitative structure-selectivity relationship (3D-QSSR) models were obtained using the comparative molecular field analysis (CoMFA) method, and the visual analyses of the contour maps drew attention to a number of possible opportunities for the development of analogs with improved affinity and selectivity. Furthermore, the 3D-QSSR analysis allowed the identification of a novel and previously unmentioned halogen bond, bringing new insights to the mechanism of activity and selectivity of thyromimetics.

CoMFA and CoMSIA 3D QSAR Models for a Series of Cyclic Imides with Analgesic Activity

Three-dimensional quantitative structure-activity relationships (3D-QSAR) were performed for a series of analgesic cyclic imides using the CoMFA and CoMSIA methods. Significant correlation coefficients ( CoMFA, r(2) = 0.95 and q(2) = 0.72; CoMSIA, r(2) = 0.96 and q(2) = 0.76) were obtained, and the generated models were externally validated using test sets. The final QSAR models as well as the information gathered from 3D contour maps should be useful for the design of novel cyclic imides having improved analgesic activity.

Orbital-polarization terms: From a phenomenological to a first-principles description of orbital magnetism in density-functional theory

Phenomenological orbital-polarizition (OP) terms have been repeatedly introduced in the single-particle equations of spin-density-functional theory, in order to improve the description of orbital magnetic moments in systems containing transition metal ions. Here we show that these ad hoc corrections can be interpreted as approximations to the exchange-correlation vector potential A(xc) of current-density functional theory (CDFT). This connection provides additional information on both approaches: phenomenological OP terms are connected to first-principles theory, leading to a rationale for their empirical success and a reassessment of their limitations and the approximations made in their derivation. Conversely, the connection of OP terms with CDFT leads to a set of simple approximations to the CDFT potential A(xc), with a number of desirable features that are absent from electron-gas-based functionals. (C) 2008 Wiley Periodicals, Inc.

Optimization of incubation time of protein Tc85 in the construction of biosensor: Is the EIS a good tool?

Electrochemical impedance spectroscopy (EIS) in pH 6.9 phosphate buffer solution was used to investigate each step of the procedure employed to modify a screen-printed electrode (SPE). The SPE was modified with self-assembled monolayers (SAMs) of cystamine (CYS, deposited from 20 mM solution), followed by glutaraldehyde (GA, 0.3 M solution). The Trypanosoma cruzi antigen was immobilized using different deposition times. The influence of incubation time (2-18 h) of protein was also investigated. The topography of modified electrode with this protein was investigated by atomic force microscopy (AFM). Interpretation of impedance data was based on physical and chemical adsorption, and degradation of the layer at high and meddle frequencies, and charge transfer reaction involving mainly the reduction of oxygen at low frequencies. EIS studies on modified electrodes with Tc85 protein immobilized for different incubation times indicated that the optimum incubation time was 6-8 h. It was demonstrated that EIS is a good technique to evaluate the different steps and the integrity of the surface modifications, and to optimize the incubation time of protein in the development of biosensors. (C) 2010 Elsevier B.V. All rights reserved.

A new member of the ribbon-helix-helix transcription factor superfamily from the plant pathogen Xanthomonas axonopodis pv. citri

XACb0070 is an uncharacterized protein coded by the two large plasmids isolated from Xanthomonas axonopodis pv. cirri, the agent of citrus canker and responsible for important economical losses in citrus world production. XACb0070 presents sequence homology only with other hypothetical proteins belonging to plant pathogens, none of which have their structure determined. The NMR-derived solution structure reveals this protein is a homodimer in which each monomer presents two domains with different structural and dynamic properties: a folded N-terminal domain with beta alpha alpha topology which mediates dimerization and a long disordered C-terminal tail. The folded domain shows high structural similarity to the ribbon-helix-helix transcriptional repressors, a family of DNA-binding proteins of conserved 3D fold but low sequence homology: indeed XACb0070 binds DNA. Primary sequence and fold comparison of XACb0070 with other proteins of the ribbon-helix-helix family together with examination of the genes in the vicinity of xacb0070 suggest the protein might be the component of a toxin-antitoxin system. (C) 2010 Elsevier Inc. All rights reserved.

Comparison of learning between Digital gallery and Hands-on Laboratory

This thesis has been done in ROM (Royal Ontario Museum) located in Toronto Canada. It focuses on learning in two parts of the museum. It tries to find out how much each part is effective in terms of learning. Studies have been done in the Digital gallery, which has been equipped with digital video projector and workstation that allows visitors to interact with the collections in 2 or 3 dimensional spaces while they are watching the presenting film. The rest of the study was in Hands-on laboratory, which allows students to examine artifacts and discuss their findings .The method was used in this research is Concept mapping .In Digital gallery, 24 schools surveys in the form of pre-post- test by help of the concept mapping method has been done. In Hands-on laboratory, 12 schools have been studied by using the combination of interviewing and written pre post-test of concept mapping.

Proposta de sistemática para a avaliação e controle de custos em propriedades rurais : o caso de uma empresa de criação de gado

Esta dissertação discute a gestão de Custos em propriedades rurais, tendo como objetivo principal a proposição de uma sistemática para avaliação e controle de custos em propriedades rurais, bem como mensurar os custos unitários dos produtos resultantes dos processos de produção referentes à pecuária. Para formulação desta sistemática, revisou-se a literatura sobre as mudanças ocorridas no decorrer dos últimos anos no setor primário da economia brasileira bem como, os sistemas de gestão em propriedades rurais. Uma revisão literária sobre os princípios de custeio (total, parcial e variável) e métodos de custeio (custo padrão, centro de custos e custeio baseado em atividades) também foi efetuada. A sistemática proposta foi estruturada em seis etapas: (1) análise dos contextos interno e externo da propriedade rural; (2) identificação da base conceitual; (3) estruturação do sistema de custos; (4) escolha do sistema de custos a utilizar; (5) aplicação prática do sistema de custos e análise da Evolução dos custos; (6) avaliação do resultado e identificação das oportunidades de melhoria. Com a aplicação prática do modelo em uma propriedade rural da região oeste do estado do Rio Grande do Sul foi possível concluir que a sistemática alcançou os objetivos já citados, e que a aplicação do método ABC seria um complemento refinado ao sistema de custos da empresa.

Novas fases amorfas de carbono produzidas por irradiação iônica de filmes de C/sub 60/, [alfa]-C e [alfa]-C:H

Neste trabalho estuda-se a formação de novas fases de carbono amorfo através da irradiação iônica de filmes de fulereno, a-C e a-C:H polimérico. Os efeitos da irradiação iônica na modificação das propriedades ópticas e mecânicas dos filmes de carbono irradiados são analisados de forma correlacionada com as alterações estruturais a nivel atômico. O estudo envolve tanto a análise dos danos induzidos no fulereno pela irradiação iônica a baixas fluências, correspondendo a baixas densidades de energia depositada, quanto a investigação das propriedades físico-químicas das fases amorfas obtidas após irradiações dos filmes de fulereno, a-C e a-C:H com altas densidades de energia depositada. As propriedades ópticas, mecânicas e estruturais das amostras são analisadas através de técnicas de espectroscopia Raman e infravermelho, espectrofotometria UV-VIS-NIR, microscopias ópticas e de força atômica, nanoindentação e técnicas de análise por feixe de íons, tais como retroespalhamento Rutherford e análises por reação nuclear. As irradiações produzem profundas modificações nas amostras de fulereno, a-C e a-C:H, e por conseqüência significativas alterações em suas propriedades ópticas e mecânicas. Após máximas fluências de irradiação fases amorfas rígidas (com dureza de 14 e 17 GPa) e com baixos gaps ópticos (0,2 e 0,5 eV) são formadas. Estas estruturas não usuais correspondem a arranjos atômicos com 90 a 100% de estados sp2. Em geral fases sp2 são planares e apresentam baixa dureza, como predito pelo modelo de “cluster”. Entretanto, os resultados experimentais mostram que as propriedades elásticas das novas fases formadas são alcançadas através da criação de uma estrutura sp2 tridimensional. A indução de altas distorções angulares, através da irradiação iônica, possibilita a formação de anéis de carbono não hexagonais, tais como pentágonos e heptágonos, permitindo assim a curvatura da estrutura. Utilizando um modelo de contagem de vínculos é feita uma análise comparativa entre a topologia (estrutura geométrica) de ligações C-sp2 e as propriedades nanomecânicas. São comparados os efeitos de estruturas sp2 planares e tridimensionais (aleatórias) no processo de contagem de vínculos e, conseqüentemente, nas propriedades elásticas de cada sistema. Os resultados mostram que as boas propriedades mecânicas das novas fases de carbono formadas seguem as predições do modelo de vínculos para uma rede atômica sp2 tridimensional. A formação de uma fase amorfa dura e 100% sp2 representa uma importante conquista na procura de novas estruturas rígidas de carbono. A síntese da estrutura desordenada sp2 tridimensional e vinculada aqui apresentada é bastante incomum na literatura. O presente trabalho mostra que o processo de não-equilíbrio de deposição de energia durante a irradiação iônica permite a formação de distorções angulares nas ligações sp2-C, possibilitando a criação de estruturas grafíticas tridimensionais.

Utilização de matérias primas vegetais para aplicabilidade como inibidores de corrosão

In the search for products that act as corrosion inhibitors and do not cause environmental, impact the use of plant extracts as corrosion inhibitors is becoming a promising alternative. In this work the efficiency of polar extracts (ethanol extracts) obtained from the plants Anacardium occidentale Linn (AO) and Phyllantus amarus Schum. & Thonn (PA) as corrosion inhibitors were evaluated in different concentrations. For that AO and PA extracts were solubilized in the microemulsion systems (SME) containing saponified coconut oil as surfactant (SME -OCS and SME-OCS-1) in saline (NaCl 3,5 %) solution, which was also used as electrolyte. Both SME-OCS and SME-OCS-1 were characterized by surface tension and viscosity methods showing a Newtonian fluid behavior. The SME-OCS and SME-OCS-1 systems satisfactorily solubilized the polar extracts AO and PA with measurements carried out by ultraviolet spectroscopy. The measurements of corrosion inhibition efficiencies were performed by the electrochemical linear polarization resistance (LPR) technique as well as weight loss, on the surface of AISI 1020 carbon steel. The maximum corrosion inhibition efficiencies were determined by extrapolation of Tafel plots, showing the following values: 95,6 % for the system SME-OCS-AO, 98,9 % for the system SME-OCS-AO-1 and 93,4 % for the system SME-OCS-PA

Simulação computacional de medidas estereológicas em estruturas de metal duro (WC-Co)

This work focuses on the creation and applications of a dynamic simulation software in order to study the hard metal structure (WC-Co). The technological ground used to increase the GPU hardware capacity was Geforce 9600 GT along with the PhysX chip created to make games more realistic. The software simulates the three-dimensional carbide structure to the shape of a cubic box where tungsten carbide (WC) are modeled as triangular prisms and truncated triangular prisms. The program was proven effective regarding checking testes, ranging from calculations of parameter measures such as the capacity to increase the number of particles simulated dynamically. It was possible to make an investigation of both the mean parameters and distributions stereological parameters used to characterize the carbide structure through cutting plans. Grounded on the cutting plans concerning the analyzed structures, we have investigated the linear intercepts, the intercepts to the area, and the perimeter section of the intercepted grains as well as the binder phase to the structure by calculating the mean value and distribution of the free path. As literature shows almost consensually that the distribution of the linear intercepts is lognormal, this suggests that the grain distribution is also lognormal. Thus, a routine was developed regarding the program which made possible a more detailed research on this issue. We have observed that it is possible, under certain values for the parameters which define the shape and size of the Prismatic grain to find out the distribution to the linear intercepts that approach the lognormal shape. Regarding a number of developed simulations, we have observed that the distribution curves of the linear and area intercepts as well as the perimeter section are consistent with studies on static computer simulation to these parameters.

Integrated sediment quality assessment in Paranagua Estuarine System, Southern Brazil

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Modos de aplicação de zinco na nutrição e na produção de matéria seca do milho BRS 1001

The culture of the maize is responsive the fertilization with zinc, however, its efficiency can be affected by the method of aplication. Thus, this work had as objective to evaluate the effect of the methods of zinc application in the nutritional state and the initial growth of the culture of the maize. The experiment was in a completely randomized design, with five treatments in four repetitions. The experimental unit was composed for a pot (7 L) filled with a distrofic Red Latosol, clayey texture, with four plants of maize. The treatments had been constituted by four ways of zinc application: in the soil incorporated (3 mg Zn dm(-3)), and located (1 mg Zn dm(-3)); foliar (solution of 23 mg Zn L(-1)); e in seed (40 g Zn kg(-1) of seed) and beyond the witness (control). The treatments had been applied during two cultivation of 42 days, except the Zn incorporated in the soil. In the end of each culture, the cut of the plants for the evaluation of the growth variable (leaf height, number, the diameter of stems and dry matter) and the determination of the zinc text was carried through in the soil and the aerial part. The zinc application promoted increment in the height and the production of matter of the maize. The zinc application soil (incorporated and located), foliar and seed had been similar in the initial development of the culture, however, the foliar way promoted greater absorption of the nutrient for the plant.

Análise e projeto de superfícies seletivas de frequência com elementos pré-fractais para aplicações em comunicações indoor

In this thesis, a frequency selective surface (FSS) consists of a two-dimensional periodic structure mounted on a dielectric substrate, which is capable of selecting signals in one or more frequency bands of interest. In search of better performance, more compact dimensions, low cost manufacturing, among other characteristics, these periodic structures have been continually optimized over time. Due to its spectral characteristics, which are similar to band-stop or band-pass filters, the FSSs have been studied and used in several applications for more than four decades. The design of an FSS with a periodic structure composed by pre-fractal elements facilitates the tuning of these spatial filters and the adjustment of its electromagnetic parameters, enabling a compact design which generally has a stable frequency response and superior performance relative to its euclidean counterpart. The unique properties of geometric fractals have shown to be useful, mainly in the production of antennas and frequency selective surfaces, enabling innovative solutions and commercial applications in microwave range. In recent applications, the FSSs modify the indoor propagation environments (emerging concept called wireless building ). In this context, the use of pre-fractal elements has also shown promising results, allowing a more effective filtering of more than one frequency band with a single-layer structure. This thesis approaches the design of FSSs using pre-fractal elements based on Vicsek, Peano and teragons geometries, which act as band-stop spatial filters. The transmission properties of the periodic surfaces are analyzed to design compact and efficient devices with stable frequency responses, applicable to microwave frequency range and suitable for use in indoor communications. The results are discussed in terms of the electromagnetic effect resulting from the variation of parameters such as: fractal iteration number (or fractal level), scale factor, fractal dimension and periodicity of FSS, according the pre-fractal element applied on the surface. The analysis of the fractal dimension s influence on the resonant properties of a FSS is a new contribution in relation to researches about microwave devices that use fractal geometry. Due to its own characteristics and the geometric shape of the Peano pre-fractal elements, the reconfiguration possibility of these structures is also investigated and discussed. This thesis also approaches, the construction of efficient selective filters with new configurations of teragons pre-fractal patches, proposed to control the WLAN coverage in indoor environments by rejecting the signals in the bands of 2.4~2.5 GHz (IEEE 802.11 b) and 5.0~6.0 GHz (IEEE 802.11a). The FSSs are initially analyzed through simulations performed by commercial software s: Ansoft DesignerTM and HFSSTM. The fractal design methodology is validated by experimental characterization of the built prototypes, using alternatively, different measurement setups, with commercial horn antennas and microstrip monopoles fabricated for low cost measurements

Global dynamics of the Rikitake system

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Excitações em cristais fotônicos unidimensionais

In this work, we present a theoretical study of the propagation of electromagnetic waves in multilayer structures called Photonic Crystals. For this purpose, we investigate the phonon-polariton band gaps in periodic and quasi-periodic (Fibonacci-type) multilayers made up of both positive and negative refractive index materials in the terahertz (THz) region. The behavior of the polaritonic band gaps as a function of the multilayer period is investigated systematically. We use a theoretical model based on the formalism of transfer matrix in order to simplify the algebra involved in obtaining the dispersion relation of phonon-polaritons (bulk and surface modes). We also present a quantitative analysis of the results, pointing out the distribution of the allowed polaritonic bandwidths for high Fibonacci generations, which gives good insight about their localization and power laws. We calculate the emittance spectrum of the electromagnetic radiation, in THZ frequency, normally and obliquely incident (s and p polarized modes) on a one-dimensional multilayer structure composed of positive and negative refractive index materials organized periodically and quasi-periodically. We model the negative refractive index material by a effective medium whose electric permittivity is characterized by a phonon-polariton frequency dependent dielectric function, while for the magnetic permeability we have a Drude like frequency-dependent function. Similarity to the one-dimensional photonic crystal, this layered effective medium, called polaritonic Crystals, allow us the control of the electromagnetic propagation, generating regions named polaritonic bandgap. The emittance spectra are determined by means of a well known theoretical model based on Kirchoff s second law, together with a transfer matrix formalism. Our results shows that the omnidirectional band gaps will appear in the THz regime, in a well defined interval, that are independent of polarization in periodic case as well as in quasiperiodic case