87 resultados para In-loop-simulations
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Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)
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Neste trabalho apresenta-se o estudo do desenvolvimento de um controlador não-tradicional baseado em um mecanismo de histerese com auto-ajuste para o controle de nível de líquido de um sistema de separação e bombeio submarino conhecido como VASPS. O controlador desenvolvido gera sinais enviados para a bomba centrífuga submersa para controlar o nível de líquido no tanque do separador, evitando que ele atinja valores muito baixos que poderiam danificar a bomba ou valores muito altos que reduziriam a eficiência da separação líquido/gás. Os sinais de controle gerados pelo controlador visam solicitar a bomba o mínimo possível de modo a evitar o seu desgaste e falhas prematuras. Nas simulações, o controlador desenvolvido foi testado sob grandes variações nas condições de operação, tais como golfadas, produzindo resultados bastante satisfatórios e promissores.
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A minimalist representation of protein structures using a Go- like potential for interactions is implemented to investigate the mechanisms of the domain swapping of p13suc1, a protein that exists in two native conformations: a monomer and a domain- swapped dimer formed by the exchange of a beta- strand. Inspired by experimental studies which showed a similarity of the transition states for folding of the monomer and the dimer, in this study we justify this similarity in molecular descriptions. When intermediates are populated in the simulations, formation of a domain- swapped dimer initiates from the ensemble of unfolded monomers, given by the fact that the dimer formation occurs at the folding/ unfolding temperature of the monomer ( T-f). It is also shown that transitions, leading to a dimer, involve the presence of two intermediates, one of them has a dimeric form and the other is monomeric; the latter is much more populated than the former. However, at temperatures lower than T-f, the population of intermediates decreases. It is argued that the two folded forms may coexist in absence of intermediates at a temperature much lower than T-f. Computational simulations enable us to find a mechanism, `` lock- and- dock'', for domain swapping of p13suc1. To explore the route toward dimer formation, the folding of unstructured monomers must be retarded by first locking one of the free ends of each chain. Then, the other free termini could follow and dock at particular regions, where most intrachain contacts are formed, and thus de. ne the transition states of the dimer. The simulations also showed that a decrease in the maximum distance between monomers increased their stability, which is explained based on confinement arguments. Although the simulations are based on models extracted from the native structure of the monomer and the dimer of p13suc1, the mechanism of the domain- swapping process could be general, not only for p13suc1.
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This work is related with the proposition of a so-called regular or convex solver potential to be used in numerical simulations involving a certain class of constitutive elastic-damage models. All the mathematical aspects involved are based on convex analysis, which is employed aiming a consistent variational formulation of the potential and its conjugate one. It is shown that the constitutive relations for the class of damage models here considered can be derived from the solver potentials by means of sub-differentials sets. The optimality conditions of the resulting minimisation problem represent in particular a linear complementarity problem. Finally, a simple example is present in order to illustrate the possible integration errors that can be generated when finite step analysis is performed. (C) 2003 Elsevier Ltd. All rights reserved.
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Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)
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We study the chiral symmetry breaking in QCD, using an effective potential for composite operators, with infrared finite gluon propagators that have been found by numerical calculation of the Schwinger-Dyson equations as well as in lattice simulations. The existence of a gluon propagator that is finite at k2 = 0 modifies substantially the transition between the phases with and without chiral symmetry.
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Background: The functional and structural characterisation of enzymes that belong to microbial metabolic pathways is very important for structure-based drug design. The main interest in studying shikimate pathway enzymes involves the fact that they are essential for bacteria but do not occur in humans, making them selective targets for design of drugs that do not directly impact humans.Description: The ShiKimate Pathway DataBase (SKPDB) is a relational database applied to the study of shikimate pathway enzymes in microorganisms and plants. The current database is updated regularly with the addition of new data; there are currently 8902 enzymes of the shikimate pathway from different sources. The database contains extensive information on each enzyme, including detailed descriptions about sequence, references, and structural and functional studies. All files (primary sequence, atomic coordinates and quality scores) are available for downloading. The modeled structures can be viewed using the Jmol program.Conclusions: The SKPDB provides a large number of structural models to be used in docking simulations, virtual screening initiatives and drug design. It is freely accessible at http://lsbzix.rc.unesp.br/skpdb/. © 2010 Arcuri et al; licensee BioMed Central Ltd.
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Pós-graduação em Engenharia Elétrica - FEIS
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Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)
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Pós-graduação em Engenharia Mecânica - FEIS
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Pós-graduação em Engenharia Mecânica - FEIS
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Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)
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Pós-graduação em Física - IFT
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Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)
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Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)