Structural bioinformatics study of EPSP synthase from Mycobacterium tuberculosis

The shikimate pathway is an attractive target for herbicides and antimicrobial agent development because it is essential in algae, higher plants, bacteria, and fungi, but absent from mammals. Homologues to enzymes in the shikimate pathway have been identified in the genome sequence of Mycobacterium tuberculosis. Among them, the EPSP synthase was proposed to be present by sequence homology. Accordingly, in order to pave the way for structural and functional efforts towards anti-mycobacterial agent development, here we describe the molecular modeling of 5-enolpyruvylshikimate-3-phosphate (EPSP) synthase isolated from M. tuberculosis that should provide a structural framework on which the design of specific inhibitors may be based on. Significant differences in the relative orientation of the domains in the two models result in open and closed conformations. The possible relevance of this structural transition in the ligand biding is discussed. (C) 2003 Elsevier B.V. All rights reserved.

Tectonics and sedimentation in the Curitiba Basin, south of Brazil

The Curitiba Basin, Parana, lies parallel to the west side of the Serra do Mar range and is part of a continental rift near the Atlantic coast of southeastern Brazil. It bears unconsolidated and poorly consolidated sediments divided in two formations: the lower Guabirotuba Formation and the overlying Tinguis Formation, both developed over Precambrian basement. Field observations, water well drill cores, and interpretations of satellite images lead to the inference that regional tectonic processes were responsible for the origin of the Basin in the continental rift context and for morphotecatonic evolution through block tilting, dissection, and erosion. The structural framework of the sediments and the basement is characterized by NE-SW-trending normal faults (extensional tectonic D-1 event) reactivated by NE-SW-trending strike-slip and reverse oblique faults (younger transtensional tectonic D-2' to transpressional tectonic D-2, event). This tectonic event, which started in the Paleogene and controlled the basin geometry, began as a halfgraben and was later reactivated as a pull-apart basin. D-2 is a neotectonic event that controls the current morphostructures. The Basin is connected to the structural rearrangement of the South American platform, which underwent a generalized extensional or trantensional process and, in late Oligocene, changed to a compressional to transpressional regime. (C) 2003 Elsevier B.V. Ltd. All rights reserved.

Tectonica do Complexo Varginha na regiao de Sao Joao da Boa Vista (SP)

Migmatites, high-grade gneisses and granitoids represent the most important Precambrian rocks of Sao Joao da Boa Vista region. Structures are interpreted as due to low-angle oblique non-coaxial ductile shear, developed under conditions of amphibolite facies. Transcurrent ductile shear zones and associated drags modify the foliation and lineations orientations. A first phase of migmatization related to anatexis seems to be developed before or early during the thermo-tectonic process. A second one is syntectonic, and represents the main regional phase. Joints and faults represent the brittle features, the faults marked by cataclastic rocks and intense retrometamorphism along the main zones. -from English summary

Megaestruturacao pre-cambriana do territorio brasileiro baseada em dados geofisicos e geologicos

Crustal discontinuities may be seen as A-type collision sutures with triple junction arrays. Shear belts developed at the block borders due to oblique plate convergence. A consistent litho-structural zoning may be observed along the border zones of the blocks: the known high-grade terrains are exposed along the upper block border and pass to distal granite-greenstone terrains; in the lower block, granite-greenstone terrains form the older basement, and supracrustals occur as a metavolcano-sedimentary belt near or adjacent to the suture. This regional litho-structural framework may be related to diachronous collisions of sialic masses which lead to their amalgamation into an extensive continental mass. -from English summary

Paraná Basin: Mineral resource potentials in Brazil, Uruguay, and Paraguay

The Paraná Basin is a Western Gondwanan cratonic basin that is better defined as the Paraná depositional site, since it has a diverse history as a basin. Sedimentation started in the Ordovician-Silurian, followed by extensive marine Devonian deposition. A Late Paleozoic/ Triassic facies cycle wedge was clearly built during Pangean time. The Early Cretaceous was characterized by extensive basaltic lava flows immediately before the break-up of Pangea. Following these rifting and drifting processes, the basin's structural framework was totally rebuilt, generating new depositional sites in the Late Cretaceous to Tertiary. Based on more recent data, at least two different basins may be defined during the evolution of what was once considered a unique basin. Nevertheless, even if considered as a single basin, the sedimentary pile of the Paraná Basin has considerable economic potential, until now exploited only rudimentarily, except for its groundwater resources. Aggregates, limestones, clays, industrial sands, gems, dimension stones, hydrocarbons, coal, peat, and uranium are some of the potential mineral resources of this basin. Copyright © 1997 by V. H. Winston & Son, Inc. All rights reserved.

Modelagem gravimétrica da Bacia de Taubaté-vale do Rio Paraíba do Sul, leste do estado de São Paulo

This paper presents the gravity survey refinement of the Paraíba do Sul river valley, east region of São Paulo state, by acquisition of 646 gravity stations. Further than the traditional Free-Air and Bouguer corrections, it was necessary to apply the Terrain Correction due the proximity of the Mantiqueira and Mar mountain ranges. An enhanced understanding of Taubaté Basin structural framework was the main objetive of this work. As result, we present the Bouguer Gravity Map of the east region of São Paulo State and the Residual Bouguer Gravity Map generated by Upward Continuation and High-pass filtering. The 2D Gravity Modeling was applied in 4 sections, using bi-dimensional models for the bodies that produced the anomalies (Talwani Method). After integrating the gravity data with the interpretation of 11 seismic sections, it was possible to delineate the Taubate Basin structural framework, which shows an utmost sedimentary thickness of 800 m in the depocenters. It was also interpreted an ultramaphic alkaline plug in the subsurface of Caçapava city.

Molecular model of shikimate kinase from Mycobacterium tuberculosis

Tuberculosis (TB) resurged in the late 1980s and now kills approximately 3 million people a year. The reemergence of tuberculosis as a public health threat has created a need to develop new anti-mycobacterial agents. The shikimate pathway is an attractive target for herbicides and anti-microbial agents development because it is essential in algae, higher plants, bacteria, and fungi, but absent from mammals. Homologs to enzymes in the shikimate pathway have been identified in the genome sequence of Mycobacterium tuberculosis. Among them, the shikimate kinase I encoding gene (aroK) was proposed to be present by sequence homology. Accordingly, to pave the way for structural and functional efforts towards anti-mycobacterial agents development, here we describe the molecular modeling of M. tuberculosis shikimate kinase that should provide a structural framework on which the design of specific inhibitors may be based. © 2002 Elsevier Science (USA). All rights reserved.

Análise, modelagem e interpretação de dados gravimétricos no lineamento Guapiara - região sudeste do estado de São Paulo

Pós-graduação em Geologia Regional - IGCE

Inter-relação entre geologia/relevo/solo/vegetação e atuação dos processos morfodinâmicos da unidade de paisagem serra do Japi: uma contribuição à conservação

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Interpretação tectono-estratigráfica do reservatório Quissamã (Eo-meso-albiano) nos campos de Pampo, Bicudo e Bonito, Bacia de Campos

Hydrocarbon accumulations occur in marine carbonate reservoirs of Quissamã Formation (early to midlle Albian), southwest Campos Basin. We investigated Pampo, Bicudo and Bonito fields, in order to understand the tectono-structural framework of oncolite/bioclast coarse-grained calcarenite reservoir and the calcilutite-marl-shale sealing interval (Late Albian to Turonian). The database of eleven wells from those fields allowed to elaborate structural sections correlating the Macaé Group – both Quissamã reservoir and Outeiro seal, the latter corresponding to the tectonic deepening phase of basin evolution. Based on density and electric logs, it was prepared structural sections of the carbonate reservoirs with consequent identification of porous zones and oil-water contacts. An extensive 3-D seismic database (~300 Km2) allowed to map three reflectors which represent the limiting units of Macaé Group

Análise das respostas de atributos sísmicos dos carbonatos barremiano, albiano e neógeno no campo de Bonito, bacia de Campos - RJ

The Bonito oil field, located on southwest of Campos Basin-RJ, has been explored since 1982. The main reservoir is composed by calcarenites of Quissamã Formation (Macaé Group) from Albian, but two other carbonate levels are present on the field, firsts is Coqueiros Formation (Aptian) and the second Siri Member (Oligo-Miocene). In this context and considering that carbonates reservoirs are a challenge for exploratory geoscientists, since the difficulty on recognize the effective reservoir distribution. This work aim to characterize the geophysical/geological facies based on seismic attributes responses, related to reservoir geometrical distribution, for the tree carbonates intervals on Bonito oil Field. A tree dimensional interpretation of the levels has been developed, based on well cross correlation and a 3D seismic interpretation, resulting on the stratigraphic and structural framework of the field, which showed a NE-SW fault trend controlling the Aptian carbonates reservoirs, and halocnetics structures showing a structural trap on Albian carbonates reservoirs. The definition of the structural/ stratigraphic framework possibly the seismic attributes calculations over the reservoir intervals. To select the best response in comparison with the reservoir distribution, obtained by seismic interpretation, the attributes response were compared with isopachs maps of each carbonate stratigraphic level. The attributes Maximum Amplitude, Maximum Magnitude and Rms Amplitude showed a good answer to reservoir distribution. The Rms Amplitude also showed a good correlation with physical rock properties, like RHOB bulk density, for the Albian and Aptian carbonates, as consequence it is possible make a characterization of reservoir distribution based on seismic attribute answer

Structural Properties Induced by the Composition of Biocompatible Phospholipid-Based Microemulsion and Amphotericin B Association

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

Thermal decomposition of crystalline Ni-II-Cr-III layered double hydroxide: A structural study of the segregation process

A structural study of the thermal evolution of Ni0.69Cr0.31(OH)(2)(CO3)(0.155)(.)nH(2)O into NiO and tetragonal NiCr2O4 is reported. The characteristic structural parameters of the two coexisting crystalline phases, as well as their relative abundance, were determined by Rietveld refinement of powder x-ray diffraction (PXRD) patterns. The results of the simulations allowed us to elucidate the mechanism of the demixing process of the oxides. It is demonstrated that nucleation of a metastable nickel chromite within the common oxygen framework of the parent Cr-III-doped bunsenite is the initial step of the cationic redistribution. The role that trivalent cations play in the segregation of crystalline spinels is also discussed.

Structural conditions that leads to photoluminescence emission in SrTiO3: An experimental and theoretical approach

Complex cluster [TiO5 center dot V-O(z)] and [SrO11 center dot V-O(z)] (where V-O(z)=V-O(X), V-O(center dot), V-O(center dot center dot)) vacancies were identified in disordered SrTiO3 powders prepared by the polymeric precursor method, based on experimental measurements by x-ray absorption near edge structure spectroscopy. The paramagnetic complex states of [TiO5 center dot V-O(center dot)] and [SrO11 center dot V-O(center dot)] with unpaired electrons were confirmed by electron paramagnetic resonance spectroscopy. The disordered powders showed strong photoluminescence at room temperature. Structural defects of disordered powders, in terms of band diagram, density of states, and electronic charges, were interpreted using high-level quantum mechanical calculations in the density functional framework. The four periodic models used here were consistent with the experimental data and explained the presence of photoluminescence. (C) 2008 American Institute of Physics.

Structural and electronic analysis of the atomic scale nucleation of Ag on alpha-Ag2WO4 induced by electron irradiation

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