First principles calculations on the origin of violet-blue and green light photoluminescence emission in SrZrO3 and SrTiO3 perovskites

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

Analysis of agonist and antagonist effects on thyroid hormone receptor conformation by hydrogen/deuterium exchange

Thyroid hormone receptors (TRs) are ligand-gated transcription factors with critical roles in development and metabolism. Although x-ray structures of TR ligand-binding domains (LBDs) with agonists are available, comparable structures without ligand (apo-TR) or with antagonists are not. It remains important to understand apo-LBD conformation and the way that it rearranges with ligands to develop better TR pharmaceuticals. In this study, we conducted hydrogen/deuterium exchange on TR LBDs with or without agonist (T 3) or antagonist (NH3). Both ligands reduce deuterium incorporation into LBD amide hydrogens, implying tighter overall folding of the domain. As predicted, mass spectroscopic analysis of individual proteolytic peptides after hydrogen/ deuterium exchange reveals that ligand increases the degree of solvent protection of regions close to the buried ligand-binding pocket. However, there is also extensive ligand protection of other regions, including the dimer surface at H10-H11, providing evidence for allosteric communication between the ligand-binding pocket and distant interaction surfaces. Surprisingly, Cterminal activation helix H12, which is known to alter position with ligand, remains relatively protected from solvent in all conditions suggesting that it is packed against the LBD irrespective of the presence or type of ligand. T 3, but not NH3, increases accessibility of the upper part of H3-H5 to solvent, and we propose that TR H12 interacts with this region in apo-TR and that this interaction is blocked by T 3 but not NH3.Wepresent data from site-directed mutagenesis experiments and molecular dynamics simulations that lend support to this structural model of apo-TR and its ligand-dependent conformational changes. (Molecular Endocrinology 25: 15-31, 2011). Copyright © 2011 by The Endocrine Society.

The Mode of Action of Recombinant Mycobacterium tuberculosis Shikimate Kinase: Kinetics and Thermodynamics Analyses

Tuberculosis remains as one of the main cause of mortality worldwide due to a single infectious agent, Mycobacterium tuberculosis. The aroK-encoded M. tuberculosis Shikimate Kinase (MtSK), shown to be essential for survival of bacilli, catalyzes the phosphoryl transfer from ATP to the carbon-3 hydroxyl group of shikimate (SKH), yielding shikimate-3-phosphate and ADP. Here we present purification to homogeneity, and oligomeric state determination of recombinant MtSK. Biochemical and biophysical data suggest that the chemical reaction catalyzed by monomeric MtSK follows a rapid-equilibrium random order of substrate binding, and ordered product release. Isothermal titration calorimetry (ITC) for binding of ligands to MtSK provided thermodynamic signatures of non-covalent interactions to each process. A comparison of steady-state kinetics parameters and equilibrium dissociation constant value determined by ITC showed that ATP binding does not increase the affinity of MtSK for SKH. We suggest that MtSK would more appropriately be described as an aroL-encoded type II shikimate kinase. Our manuscript also gives thermodynamic description of SKH binding to MtSK and data for the number of protons exchanged during this bimolecular interaction. The negative value for the change in constant pressure heat capacity (ΔCp) and molecular homology model building suggest a pronounced contribution of desolvation of non-polar groups upon binary complex formation. Thermodynamic parameters were deconvoluted into hydrophobic and vibrational contributions upon MtSK:SKH binary complex formation. Data for the number of protons exchanged during this bimolecular interaction are interpreted in light of a structural model to try to propose the likely amino acid side chains that are the proton donors to bulk solvent following MtSK:SKH complex formation. © 2013 Rosado et al.

Modelagem molecular da Chiquimato quinase de Mycobacterium leprae

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Caracterização molecular e bioquímica de uma esterase macho-específica em Zaprionus indianus

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Estudo das propriedades ópticas, linear e não linear, e elétrica dos vidros da família Li2O-TeO2-WO3

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Geomorfologia do baixo curso do rio Ivinhema, MS: uma abordagem morfogenética e morfoestrutural

Pós-graduação em Geociências e Meio Ambiente - IGCE

Representação iterativa: um modelo para repositórios digitais

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Clonagem, expressão e caracterização de duas lipoxigenases de Shewanella woodyi

Pós-graduação em Microbiologia Agropecuária - FCAV

Vidros e vitrocerâmicas em sistemas oxifluoretos

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

Análise termoeconômica de uma mini-estação de tratamento de esgoto com auto-suficiência energética

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Epidemiology of Severity of Temporomandibular Disorders in Brazilian Women

Aims: To evaluate the severity of temporomandibular disorders (TMD) of women in the municipality of Araraquara (Brazil) as well as the contribution of the perception of oral health, mandibular functional limitation, and sociodemographic variables on the severity of TMD. Methods: The participants were interviewed by telephone. Information regarding age, marital status, economic level, education, and use and type of dental prostheses was surveyed. To evaluate TMD severity, mandibular functional limitation and perception of oral health, Fonseca's Anamnesic Index (IAF), the Mandibular Function Impairment Questionnaire (MFIQ), and the General Oral Health Assessment Index (GOHAI) were used. To evaluate the contribution of these variables on TMD severity, a structural equation model (SEM) was fitted to the data and assessed by usual goodness-of-fit indices. Results: A total of 701 women with a mean age of 44.36 years (SD = 16.31) participated. According to the IAF, 59.6% (95% confidence interval = 56.00%-63.2%) of the women were classified as having TMD, of which 63.9% presented light, 26.8% moderate, and 9.3% severe TMD. Mandibular functional limitation was low in 91.0% of the women, moderate in 7.1%, and severe in 1.9%. Goodness-of-fit for the structural model was adequate. The predictors explained 43% of the variation in the TMD severity, with significant contributions of the variables dental prostheses (beta = -.008; P = .006), perception of oral health (beta = -.43; P < .001), and mandibular functional limitation (beta = .014; P = 014). Conclusion: The severity of TMD among Brazilian women was greater in non-users of dental prostheses and was also associated with greater mandibular functional limitation and poor perception of oral health.

Representação iterativa e folksonomia assistida para repositórios digitais

Information retrieval has been much discussed within Information Science lately. The search for quality information compatible with the users needs became the object of constant research.Using the Internet as a source of dissemination of knowledge has suggested new models of information storage, such as digital repositories, which have been used in academic research as the main form of autoarchiving and disseminating information, but with an information structure that suggests better descriptions of resources and hence better retrieval.Thus the objective is to improve the process of information retrieval, presenting a proposal for a structural model in the context of the semantic web, addressing the use of web 2.0 and web 3.0 in digital repositories, enabling semantic retrieval of information through building a data layer called Iterative Representation.The present study is characterized as descriptive and analytical, based on document analysis, divided into two parts: the first, characterized by direct observation of non-participatory tools that implement digital repositories, as well as digital repositories already instantiated, and the second with scanning feature, which suggests an innovative model for repositories, with the use of structures of knowledge representation and user participation in building a vocabulary domain. The model suggested and proposed ─ Iterative Representation ─ will allow to tailor the digital repositories using Folksonomy and also controlled vocabulary of the field in order to generate a data layer iterative, which allows feedback information, and semantic retrieval of information, through the structural model designed for repositories. The suggested model resulted in the formulation of the thesis that through Iterative Representation it is possible to establish a process of semantic retrieval of information in digital repositories.

Levantamento estrutural da porção norte do Greenstone Belt do rio Itapicuru e dos Alvos Encantado e C1W, Bahia

The study area is located in the geological context of the northern portion of the Rio Itapicuru Greenstone Belt (GBRI), located northeast of the São Francisco Craton, Bahia State. The GBRI is known for its great economic potential for gold mineralization, looking south at Fazenda Brasileiro Mine and North Mine Maria Preta, is situated in the study área. The structural pattern of the northern portion of the Greenstone, theme of this work, is of great importance to understand the mineralization present. To characterize the structural model three geologic sections (scale 1:25000) were made with NW-SE and EW directions and detailing two mineralized targets, Encantado, located northwest of the area, near the city of Nordestina, and C1W, located near Itapicuru River, west of the Maria Preta mine. Thus, field work and petrographic analysis were conducted, that allow to indicate the existence of two structural domains characterized by the existence of a main foliation, low angle dipping main foliation and another with high dip angle, both with NW, moreover, folds occur in the area Dn-1 and post-Dn folds. Dn-1 folds are observed less frequently but they occur mainly forming an oblique foliation and the Sn is present in porphyroblasts observed in petrographic analysis, whereas in relation to the folds post Dn, there are more than one type of folding in area, which differ by the orientation of their axis, a post Dn NS and EW Dn another post. Moreover, two areas of metamorphic green schist (biotite zone) and medium amphibolite, which are directly related to the structural domains found

Modeling the crystallographic structure of Ho(Ni,Co,Mn)O3±δ perovskite-type manganite

Crystallographic and microstructural properties of Ho(Ni,Co,Mn)O3± perovskite-type multiferroic material are reported. Samples were synthesized with a modified polymeric precursor method. The synchrotron X-ray powder diffraction (SXRPD) technique associated to Rietveld refinement method was used to perform structural characterization. The crystallographic structures, as well as microstructural properties, were studied to determine unit cell parameters and volume, angles and atomic positions, crystallite size and strain. X-ray energies below the absorption edges of the transition metals helped to determine the mean preferred atomic occupancy for the substituent atoms. Furthermore, analyzing the degree of distortion of the polyhedra centered at the transitions metal atoms led to understanding the structural model of the synthesized phase. X-ray photoelectron spectroscopy (XPS) was performed to evaluate the valence states of the elements, and the tolerance factor and oxygen content. The obtained results indicated a small decrease distortion in structure, close to the HoMnO3 basis compound. In addition, the substituent atoms showed the same distribution and, on average, preferentially occupied the center of the unit cell.