928 resultados para structure, analysis, modeling
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Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)
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Snake venom glands are a rich source of bioactive molecules such as peptides, proteins and enzymes that show important pharmacological activity leading to in local and systemic effects as pain, edema, bleeding and muscle necrosis. Most studies on pharmacologically active peptides and proteins from snake venoms have been concerned with isolation and structure elucidation through methods of classical biochemistry. As an attempt to examine the transcripts expressed in the venom gland of Bothrops jararacussu and to unveil the toxicological and pharmacological potential of its products at the molecular level, we generated 549 expressed sequence tags (ESTs) from a directional cDNA library. Sequences obtained from single-pass sequencing of randomly selected cDNA clones could be identified by similarities searches on existing databases, resulting in 197 sequences with significant similarity to phospholipase A(2) (PLA(2)), of which 83.2% were Lys49-PLA(2) homologs (BOJU-1), 0.1% were basic Asp49-PLA(2)s (BOJU-II) and 0.6% were acidic Asp49-PLA(2)s (BOJU-III). Adjoining this very abundant class of proteins we found 88 transcripts codifying for putative sequences of metalloproteases, which after clustering and assembling resulted in three full-length sequences: BOJUMET-I, BOJUMET-II and BOJUMET-III; as well as 25 transcripts related to C-type lectin like protein including a full-length cDNA of a putative galactose binding C-type lectin and a cluster of eight serine-proteases transcripts including a full-length cDNA of a putative serine protease. Among the full-length sequenced clones we identified a nerve growth factor (Bj-NGF) with 92% identity with a human NGF (NGHUBM) and an acidic phospholipase A2 (BthA-I-PLA(2)) displaying 85-93% identity with other snake venom toxins. Genetic distance among PLA(2)s from Bothrops species were evaluated by phylogenetic analysis. Furthermore, analysis of full-length putative Lys49-PLA(2) through molecular modeling showed conserved structural domains, allowing the characterization of those proteins as group II PLA(2)s. The constructed cDNA library provides molecular clones harboring sequences that can be used to probe directly the genetic material from gland venom of other snake species. Expression of complete cDNAs or their modified derivatives will be useful for elucidation of the structure-function relationships of these toxins and peptides of biotechnological interest. (C) 2004 Elsevier SAS. All rights reserved.
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Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)
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Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)
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Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)
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Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)
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Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)
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In this work a detailed modeling of three-phase distribution transformers aimed at complementing well-known approaches is presented. Thus, incidence of angular displacement and tapping is taken into account in the proposed models, considering both actual values and per unit. The analysis is based on minimal data requirement: solely short-circuit admittance is needed since three-phase transformers are treated as non-magnetically-coupled single-phase transformers. In order to support the proposed methodology, results obtained through laboratory tests are presented.
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Mixed oxide compounds, such as TiO2-SnO2 system are widely used as gas sensors and should also provide varistor properties modifying the TiO2 surface. Therefore, a theoretical investigation has been carried out characterizing the effect of SnO2 on TiO2 addition on the electronic structure by means of ab initio SCF-LCAO calculations using all electrons. In order to take into account the finite size of the cluster, we have used the point charge model for the (TiO2)(15) cluster to study the effect on electronic structure of doping the TiO2 (110) Surface. The contracted basis set for titanium (4322/42/3), oxygen (33/3) and tin (43333/4333/43) atoms were used. The charge distributions, dipole moments, and density of states of doping TiO2 and vacancy formation are reported and analysed. (C) 2003 Elsevier B.V. All rights reserved.
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In recent years, studies based on isoenzymatic patterns of geographic variation have revealed that what is usually called the Africanized honey bee does not constitute a single population. Instead, several local populations exist with various degrees of admixture with European honey bees. In this paper, we evaluated new data on morphometric patterns of Africanized honey bees collected at 42 localities in Brazil, using univariate and multivariate (canonical) trend surface and spatial autocorrelation analyses. The clinal patterns of variation found for genetically independent characters (wing size characters and some wing venation angles) are concordant with previous studies of malate dehydrogenase (MDH) allelic frequencies and support the hypothesis that larger honey bees in southern and southeastern Brazil originated by racial admixture in the initial phases of African honey bee colonization. Geographic variation patterns of Africanized honey bee populations reflect a demic diffusion process in which European genes were gradually lost because of the higher fitness of the African gene pool in Neotropical environmental conditions.
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Conductivity behavior of the Bi12TiO20 single crystal was investigated by the electric modulus spectroscopy, which was carried out in the frequency range from 5 Hz to 13 MHz and at temperatures higher than 400 degrees C. The resistance curve exhibits a set of properties correlated to a negative temperature coefficient thermistor. In the temperature range investigated, the characteristic parameter (,8) of the thermistor is equal to 4834 degrees C. Temperature coefficients of the resistance (a) were derived being equal to -3.02 x 10(-2) degrees C-1 at 400 degrees C and equal to -9.86 x 10(-3) degrees C-1 at 700 degrees C. The nature of the electric relaxation phenomenon and magnitude dc conductivity are approached. (c) 2005 American Institute of Physics.
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A new trinuclear platinum(II) complex with cysteine of composition [Pt(C3H6NO2S)Cl](3)center dot(C2H6SO)(3) was obtained and structurally characterized by X-ray diffraction and infrared analysis. The compound crystallizes in the trigonal system, space group R3, and is described in a hexagonal cell with a=17.739(1), c=9.531(1) and Z=3. Cysteine is coordinated to Pt(II) through the nitrogen and sulphur atoms. Each cysteine sulphur bridges between two metal atoms. A square planar coordination sphere of platinum is completed by a chlorine atom. The complex is soluble in dimethyl sulfoxide.
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Luminescent spectra of Eu3+-doped sol-gel glasses have been analyzed during the densification process and compared according to the presence or not of aluminum as a codoping ion. A transition temperature from hydrated to dehydroxyled environments has been found different for doped and codoped samples. However, only slight modifications have been displayed from luminescence measurements beyond this transition. To support the experimental analysis, molecular dynamics simulations have been performed to model the doped and codoped glass structures. Despite no evidence of rare earth clustering reduction due to aluminum has been found, the modeled structures have shown that the luminescent ions are mainly located in aluminum-rich domains. The synthesis of both experimental and numerical analyses has lead us to interpret the aluminum effect as responsible for differences in structure of the luminescent sites rather than for an effective dispersion of the rare earth ions. (C) 2004 Elsevier B.V. All rights reserved.
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Plant lectins, especially those purified from species of the Legummosae family, represent the best studied group of carbohydrate-binding proteins. The legume lectins from Diocleinae subtribe are highly similar proteins that present significant differences in the potency/ efficacy of their biological activities. The structural studies of the interactions between lectins and sugars may clarify the origin of the distinct biological activities observed in this high similar class of proteins. In this way, this work presents a crystallographic study of the ConM and CGL (agglutinins from Canavalia maritima and Canavalia gladiata, respectively) in the following complexes: ConM/ CGL:Man(alpha 1-2)Man(alpha 1-0)Me, ConM/CGL:Man(alpha 1-O)Man(alpha 1-O)Me and ConM/CGL:Man(alpha 1-4)Man(alpha 1-O)Me, which crystallized in different conditions and space group from the native proteins.The structures were solved by molecular replacement, presenting satisfactory values for R-factor and R-factor. Comparisons between ConM, CGL and ConA (Canavalia ensiformis lectin) binding mode with the dimannosides in subject, presented different interactions patterns, which may account for a structural explanation of the distincts biological properties observed in the lectins of Diocleinae subtribe. (C) 2007 Elsevier B.V. All rights reserved.
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A quantitative phase analysis was made of LiXCoO2 powders obtained by two distinct chemical methodologies at different temperatures (from 400 to 700degreesC). A phase analysis was made using Rietveld refinements based on X-ray diffraction data, considering the LiXCoO2 powders as a multiphase system that simultaneously contained two main phases with distinct, layered and spinel-type structures. The sults showed the coexistence of both structures in LiXCoO2 obtained at low temperature (400 and 500degreesC), although only the layered structure was detected at higher temperatures (600 and 700degreesC, regardless of the chemical powder process employed. The electrochemical performance, evaluated mainly by the cycling reversibility of LiXCoO2 in the form of cathode insertion electrodes, revealed that there is a close correlation between structural features and the electrochemical response, with one of the redox processes (3.3 v/3.9 v) associated only with the presence of the spinel-type structure. (C) 2003 Elsevier B.V. All rights reserved.