Análise da execução de um algoritmo numérico cbs para simulação de escoamento utilizando elementos finitos

This work intends to analyze the application and execution time of a numerical algorithm that simulates incompressible and isothermal flows. It was used the explicit scheme of the Characteristic Based Split (CBS) algorithm and the Artificial Compressibility (AC) scheme for coupling pressure-velocity equations. The discretization was done with the finite element method using a bilinear elements grid. The free software GNU-Octave was used for implementation and execution of routines. The results were analyzed using the classic lid-driven cavity problem. This work shows results for tests with several Reynolds' number. The results for these tests show a good agreement when compared with previous ones obtained from bibliography. The code runtime's analysis shows yet that the matrix's assembly is the part of greater consumption time in the implementation.

UMP kinase from Mycobacterium tuberculosis: Mode of action and allosteric interactions, and their likely role in pyrimidine metabolism regulation

The pyrH-encoded uridine 5′-monophosphate kinase (UMPK) is involved in both de novo and salvage synthesis of DNA and RNA precursors. Here we describe Mycobacterium tuberculosis UMPK (MtUMPK) cloning and expression in Escherichia coli. N-terminal amino acid sequencing and electrospray ionization mass spectrometry analyses confirmed the identity of homogeneous MtUMPK. MtUMPK catalyzed the phosphorylation of UMP to UDP, using ATP-Mg 2+ as phosphate donor. Size exclusion chromatography showed that the protein is a homotetramer. Kinetic studies revealed that MtUMPK exhibits cooperative kinetics towards ATP and undergoes allosteric regulation. GTP and UTP are, respectively, positive and negative effectors, maintaining the balance of purine versus pyrimidine synthesis. Initial velocity studies and substrate(s) binding measured by isothermal titration calorimetry suggested that catalysis proceeds by a sequential ordered mechanism, in which ATP binds first followed by UMP binding, and release of products is random. As MtUMPK does not resemble its eukaryotic counterparts, specific inhibitors could be designed to be tested as antitubercular agents. © 2010 Elsevier Inc. All rights reserved.

Caracterização geotermobarométrica dos metabasitos de Cajamar (SP), Grupo São Roque, Cinturão Ribeira

Metamafic orthoderivate rocks, characterized by MORB signatures and paleoproterozoic ages occur in Cajamar region central east part of São Paulo State, Brazil. They are associated to philites, metasandstones and metalimestones of São Roque Group volcanosedimentary sequence, Southeastern portion of the Ribeira Belt. For the metamafic rocks the assemblage of metamorphic peak is represented by actinolitealbite- epidote-chlorite typical of regional metamorphism, greenschist facies. For a good characterization of P and T parameters of metamorphism microprobe analyses of main minerals were performed. Metamorphism did not destroy completely the primary mineralogy of original basalt and microgabbro, and augite crystals are registered in many samples, preserved together with metamorphic assemblage, and possibly indicate that the igneous temperatures of crystallization are between 900 and 1.100°C. Textures of mineral equilibrium for the peak paragenesis are not always present in the studied samples. It may be partially caused by the superposition of retrometamorphic events that is a consequence of regional shearing process. Where the equilibrium is reached, chiefly in the occurrences in the south of the area temperature and pressure determinations indicate values close to 487 ± 42°C and 8,2 ± 2.0 kbar, respectively. Other values for P and T lower than that of the peak were also obtained in central and north portion of the area and they are: 450 ± 68°C for T e 4.7 kbar for P and 315 ± 26°C for T and 3.0 kbar for P and may indicate that the mineral equilibrium was not reached in these samples or that they represent the retrometamorphic event. As a concluding remark considering the metamorphic P-T path now obtained one can say that the exhumation process in this area occurred by isothermal decompression.

Geotermobarometria de Granulitos Associados à Supracrustais na Porção Norte do Complexo Guaxupé - Região de Arceburgo - Santa Cruz do Prata, MG

This paper is a contribution for the understanding of the geological evolution of Guaxupé Complex. New data on petrography and mineral chemistry as well as estimates of metamorphic (P-T) conditions in the region of Arceburgo - Santa Cruz do Prata (MG) Brazil, at the southern portion of the Brasília Belt, more specifically at the Guaxupé Complex (Domain) are now presented. The lithotypes are high-grade metamorphic rocks subdivided into two groups: metasediments and granulites (orthoderivates). Chemical analysis of minerals was performed in three steps including core and rim of amphibole, pyroxene, feldspar, biotite, and garnet from samples of the following rock types: enderbites, mafic granulites, charnockites, and alkali feldspar charnockites. Results obtained with geothermobarometric calculations show metamorphic peak around 900°C of T and 10 kbar of P. Enderbites and tonalite granulites (mafic) show the highest values of temperature and pressure, while alkali feldspar charnockites show the lowest probably due to their late generation in relation to mafic rock types (enderbites and mafic tonalite granulite). Chemical mineral analysis in metamorphic parageneses and geothermobarometric calculations indicate that the possible metamorphic peak may be higher than 900°C of temperature and around 10 kbar of pressure, within a isothermal decompression (ITD) regime.

Kinetic parameters for thermal decomposition of supramolecular polymers derived from diclofenac-meglumine supramolecular adducts

Meglumine is an aminocarbohydrate able to form supramolecular adducts with organic acids. The recognition is based on hydrogen bonds and the structures resulting from the complexation have high solubility in water. This property has been exploited by the pharmaceutical industry in the improvement of existing drugs, and the successful example of this approach involves the poorly soluble non-steroidal anti-inflammatory drugs (NSAIDs). Investigation of the thermal behavior of adduct obtained from meglumine and the NSAID diclofenac revealed that a polymer-like material is formed from the self-assembly of diclofenac-meglumine adducts in the melt. This polymer showed a high molecular weight around 2.0×105kDa. The kinetic parameters for the thermal decomposition step of the polymer were determined by the Capela-Ribeiro non-linear isoconversional method. From data for the TG curves in nitrogen atmosphere and heating rates of 5, 10, 15 and 20°Cmin-1, the Eα and Bα terms could be determined, and consequently the pre-exponential factor, Aα, as well as the kinetic model, g(α). © 2012 Elsevier B.V.

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.

O modelo 'hydrotime' pode descrever a resposta de sementes de feijão comum (phaseolus vulgaris l.) à temperatura e potenciais de água reduzidos

Germination parameters of the response to temperature and water potential from four common bean (Phaseolus vulgaris) lines based on thermal-time and hydrotime concepts were estimated to verify to what extent they can predict germination under different thermal and water conditions. The cultivars IPR Uirapuru and IAPAR 81 (drought-tolerant), and Grauna and Carioca (not tolerant) were used. The isothermal assays were performed in a temperature gradient block, and the assays with different osmotic potentials (PEG 6000) were performed in germination chambers. Seeds from drought-tolerant cultivars spent less time to germinate at supra-optimum temperatures than non-tolerant ones, and the cultivar Uirapuru (drought-tolerant) germinated faster in response to reduced Ψ and low temperatures. The parameter Ψb(50) did not discriminate between drought-tolerant and non-tolerant lines at the infraoptimum temperature range, but it can be used to identify drought-tolerant lines at high temperatures. In general, the hydrotime model reproduced the actual germination data relatively well, chiefly at higher temperatures. This study evidenced that the hydrotime model can be used to describe the germination of common bean seeds under reduced water potentials, and as a screening tool for drought-tolerant bean genotypes.

Quasi-homologous spherically symmetric branes and their symmetry breaking

We revisit the dynamical system-based approach of spherically symmetric vacuum braneworlds, pointing out and studying the existence of a transcritical bifurcation as the dark pressure parameter changes its sign, we analyze some consequences of not discard the brane cosmological constant. For instance, it is noteworthy that the existence of an isothermal state equation between the dark fluid parameters cannot be obtained via the requirement of a quasi-homologous symmetry of the vacuum. © 2013 Springer-Verlag Berlin Heidelberg and Società Italiana di Fisica.

Carbon nanotubes/polyamide 6.6 nanostructured composites crystallization kinetic study

Compared with the traditional composites, the incorporation of carbon nanotubes into polymeric matrices can generate materials with superior properties, especially thermal, electrical and tribological properties. The aim of this study was to study the polyamide 6.6/carbon nanotubes (PA 6.6/CNT) nanostructured composites crystallization kinetics. The solution mixing technique was used to obtain the nanostructured composites studied in this work. PA 6.6 films were produced with amounts of 0.1, 0.5, and 1.0 wt% (weight/weight) CNT. X-ray diffraction analyses were performed in order to determine the crystallographic properties of nanostructured composite. The nanostructured composites crystallization kinetic study was performed using the differential scanning calorimetry under isothermal and nonisothermal (dynamic) conditions. The results have shown addition of CNTs in the PA 6.6 reduces the Avrami exponent, affecting the crystallization process of the composite. © The Author(s) 2012.

RBPI21 interacts with negative membranes endothermically promoting the formation of rigid multilamellar structures

rBPI21 belongs to the antimicrobial peptide and protein (AMP) family. It has high affinity for lipopolysaccharide (LPS), acting mainly against Gram-negative bacteria. This work intends to elucidate the mechanism of action of rBPI21 at the membrane level. Using isothermal titration calorimetry, we observed that rBPI21 interaction occurs only with negatively charged membranes (mimicking bacterial membranes) and is entropically driven. Differential scanning calorimetry shows that membrane interaction with rBPI21 is followed by an increase of rigidity on negatively charged membrane, which is corroborated by small angle X-ray scattering (SAXS). Additionally, SAXS data reveal that rBPI21 promotes the multilamellarization of negatively charged membranes. The results support the proposed model for rBPI21 action: first it may interact with LPS at the bacterial surface. This entropic interaction could cause the release of ions that maintain the packed structure of LPS, ensuring peptide penetration. Then, rBPI21 may interact with the negatively charged leaflets of the outer and inner membranes, promoting the interaction between the two bacterial membranes, ultimately leading to cell death. © 2013 Elsevier B.V.

Kinetic parameters for thermal decomposition of hydrazine

The propulsion of most of the operating satellites comprises monopropellant (hydrazine - N2H4) or bipropellant (monometilydrazine - MMH and nitrogen tetroxide) chemical systems. When some sample of the propellant tested fails, the entire sample lot shall be rejected, and this action has turned into a health problem due to the high toxicity of N2H 4. Thus, it is interesting to know hydrazine thermal behavior in several storage conditions. The kinetic parameters for thermal decomposition of hydrazine in oxygen and nitrogen atmospheres were determined by Capela-Ribeiro nonlinear isoconversional method. From TG data at heating rates of 5, 10, and 20 C min-1, kinetic parameters could be determined in nitrogen (E = 47.3 ± 3.1 kJ mol-1, lnA = 14.2 ± 0.9 and T b = 69 C) and oxygen (E = 64.9 ± 8.6 kJ mol-1, lnA = 20.7 ± 3.1 and T b = 75 C) atmospheres. It was not possible to identify a specific kinetic model for hydrazine thermal decomposition due to high heterogeneity in reaction; however, experimental f(α)g(α) master-plot curves were closed to F 1/3 model. © 2013 Akadémiai Kiadó, Budapest, Hungary.

Caracterização da interação de inositol hexafosfato e cloreto com hemoglobina humana: aspectos energéticos e estruturais

Pós-graduação em Biofísica Molecular - IBILCE

Ciclo reprodutivo de machos de Dendropsophus minutus (Anura, Hylidae)

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Implementação e teste do método da fronteira imersa para a simulação do escoamento em torno de cilindros estacionários e rotativos

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Simulação de grandes escalas de escoamentos incompressíveis com transferência de calor e massa por um método de elementos finitos de subdomínio

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)