994 resultados para Quantum Molecular Similarity
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Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)
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In this work, the quantum confinement effect is proposed as the cause of the displacement of the vibrational spectrum of molecular groups that involve hydrogen bonds. In this approach, the hydrogen bond imposes a space barrier to hydrogen and constrains its oscillatory motion. We studied the vibrational transitions through the Morse potential, for the NH and OH molecular groups inside macromolecules in situation of confinement (when hydrogen bonding is formed) and nonconfinement (when there is no hydrogen bonding). The energies were obtained through the variational method with the trial wave functions obtained from supersymmetric quantum mechanics formalism. The results indicate that it is possible to distinguish the emission peaks related to the existence of the hydrogen bonds. These analytical results were satisfactorily compared with experimental results obtained from infrared spectroscopy. (c) 2015 Wiley Periodicals, Inc.
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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)
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Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)
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In this study, we investigated turkey reovirus (TReoV) in tissue samples from young birds, aged 15 days. RT-PCR for TReoV detected 3.3 % positive samples and TReoV was successfully isolated in Vero cells. Histological analysis of positive bursa of Fabricius (BF) revealed atrophied follicles and lymphocyte depletion. The number of CD8+, CD4+ and IgM+ cells was lower in infected BF. Phylogenetic analysis based on S3 gene showed that the Brazilian TReoV isolates clustered in a single group with 98-100 % similarity to TReoV strains circulating in the United States. This is the first indication that TReoV infection may be a contributing factor to immunosuppression in young birds.
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Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)
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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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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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Molecular Dynamics (MD) simulation is one of the most important computational techniques with broad applications in physics, chemistry, chemical engineering, materials design and biological science. Traditional computational chemistry refers to quantum calculations based on solving Schrodinger equations. Later developed Density Functional Theory (DFT) based on solving Kohn-Sham equations became the more popular ab initio calculation technique which could deal with ~1000 atoms by explicitly considering electron interactions. In contrast, MD simulation based on solving classical mechanics equations of motion is a totally different technique in the field of computational chemistry. Electron interactions were implicitly included in the empirical atom-based potential functions and the system size to be investigated can be extended to ~106 atoms. The thermodynamic properties of model fluids are mainly determined by macroscopic quantities, like temperature, pressure, density. The quantum effects on thermodynamic properties like melting point, surface tension are not dominant. In this work, we mainly investigated the melting point, surface tension (liquid-vapor and liquid-solid) of model fluids including Lennard-Jones model, Stockmayer model and a couple of water models (TIP4P/Ew, TIP5P/Ew) by means of MD simulation. In addition, some new structures of water confined in carbon nanotube were discovered and transport behaviors of water and ions through nano-channels were also revealed.
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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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The taxonomic status of the species Clibanarius sclopetarius (Herbst, 1796) and Clibanarius vittatus (Bosc, 1802), which have sympatric biogeographical distributions restricted to the western Atlantic Ocean, is based only on differences in the colour pattern of the walking legs of adults. Their morphological similarity led to the suggestion that they be synonymised. In order to investigate this hypothesis, we included species of Clibanarius Dana, 1892 in a molecular phylogenetic analysis of partial sequences of the mitochondrial 16S rDNA gene and the COI barcode region. In addition, we combined the molecular results with morphological observations obtained from several samples of these two species. The genetic divergences of the 16S rDNA and COI sequences between C. sclopetarius and C. vittatus ranged from 4.5 to 5.9% and 9.4 to 11.9%, which did not justify their synonymisation. Differences in the telson morphology, chela ornamentation, and coloration of the eyestalks and antennal peduncle provided support for the separation of the two species. Another interesting result was a considerable genetic difference found between populations of C. vittatus from Brazil and the Gulf of Mexico, which may indicate the existence of two homonymous species.