Insights into the Structural Dynamics of Nucleocytoplasmic Transport of tRNA by Exportin-t

Exportin-t (Xpot) transports mature 5'- and 3'-end processed tRNA from the nucleus to the cytoplasm by associating with a small G-protein Ran (RAs-related nuclear protein), in the nucleus. The release of tRNA in cytoplasm involves RanGTP hydrolysis. Despite the availability of crystal structures of nuclear and cytosolic forms of Xpot, the molecular details regarding the sequential events leading to tRNA release and subsequent conformational changes occurring in Xpot remain unknown. We have performed a combination of classical all-atom and accelerated molecular dynamics simulations on a set of complexes involving Xpot to study a range of features including conformational flexibility of free and cargo-bound Xpot and functionally critical contacts between Xpot and its cargo. The systems investigated include free Xpot and its different complexes, bound either to Ran (GTP/GDP) or tRNA or both. This approach provided a statistically reliable estimate of structural dynamics of Xpot after cargo release. The mechanistic basis for Xpot opening after cargo release has been explained in terms of dynamic structural hinges, about which neighboring region could be displaced to facilitate the nuclear to cytosolic state transition. Post-RanGTP hydrolysis, a cascade of events including local conformational change in RanGTP and loss of critical contacts at Xpot/tRNA interface suggest factors responsible for eventual release of tRNA. The level of flexibility in different Xpot complexes varied depending on the arrangement of individual HEAT repeats. Current study provides one of the most comprehensive and robust analysis carried out on this protein using molecular dynamics schemes.

Development of a classical force field for the oxidized Si surface: application to hydrophilic wafer bonding.

We have developed a classical two- and three-body interaction potential to simulate the hydroxylated, natively oxidized Si surface in contact with water solutions, based on the combination and extension of the Stillinger-Weber potential and of a potential originally developed to simulate SiO(2) polymorphs. The potential parameters are chosen to reproduce the structure, charge distribution, tensile surface stress, and interactions with single water molecules of a natively oxidized Si surface model previously obtained by means of accurate density functional theory simulations. We have applied the potential to the case of hydrophilic silicon wafer bonding at room temperature, revealing maximum room temperature work of adhesion values for natively oxidized and amorphous silica surfaces of 97 and 90 mJm(2), respectively, at a water adsorption coverage of approximately 1 ML. The difference arises from the stronger interaction of the natively oxidized surface with liquid water, resulting in a higher heat of immersion (203 vs 166 mJm(2)), and may be explained in terms of the more pronounced water structuring close to the surface in alternating layers of larger and smaller densities with respect to the liquid bulk. The computed force-displacement bonding curves may be a useful input for cohesive zone models where both the topographic details of the surfaces and the dependence of the attractive force on the initial surface separation and wetting can be taken into account.

QM/MM and Classical Molecular Dynamics Simulation of Histidine-Tagged Peptide Immobilization on Nickel Surface

The hybrid quantum mechanics (QM) and molecular mechanics (MM) method is employed to simulate the His-tagged peptide adsorption to ionized region of nickel surface. Based on the previous experiments, the peptide interaction with one Ni ion is considered. In the QM/MM calculation, the imidazoles on the side chain of the peptide and the metal ion with several neighboring water molecules are treated as QM part calculated by “GAMESS”, and the rest atoms are treated as MM part calculated by “TINKER”. The integrated molecular orbital/molecular mechanics (IMOMM) method is used to deal with theQMpart with the transitional metal. By using the QM/MM method, we optimize the structure of the synthetic peptide chelating with a Ni ion. Different chelate structures are considered. The geometry parameters of the QM subsystem we obtained by QM/MM calculation are consistent with the available experimental results. We also perform a classical molecular dynamics (MD) simulation with the experimental parameters for the synthetic peptide adsorption on a neutral Ni(1 0 0) surface. We find that half of the His-tags are almost parallel with the substrate, which enhance the binding strength. Peeling of the peptide from the Ni substrate is simulated in the aqueous solvent and in vacuum, respectively. The critical peeling forces in the two environments are obtained. The results show that the imidazole rings are attached to the substrate more tightly than other bases in this peptide.

Energia nuclear

v. 1. Legislação -- v. 2. Mensagens presidenciais e outros documentos (notas, ofícios, cópias autênticas de documentação oficial diversa): Acordo de cooperação para usos civis de energia atômica entre o governo dos Estados Unidos do Brasil e o governo dos Estados Unidos da América. Programa Conjunto de Cooperação para o Reconhecimento dos Recursos de Urânio no Brasil. Decisão do Conselho de Segurança Nacional quanto à Política Nacional de Energia Nuclear -- v. 3. Legislação: Projetos. Comissão Parlamentar de Inquérito para Proceder a Investigações sobre o Problema de Energia Atômica no Brasil.

Atuação da Anvisa na fiscalização do setor nuclear brasileiro

Consultoria Legislativa - Área XVI - Saúde Pública, Sanitarismo.

Relatório do grupo de trabalho fiscalização e segurança nuclear

Relatório sobre o setor nuclear no Brasil desenvolvido por meio de ações do grupo de trabalho criado pela Comissão de Meio Ambiente e Desenvolvimento Sustentável.

Redes sociales y correspondencia epistolar. Del análisis cualitativo de las relaciones personales a la reconstrucción de redes egocentradas

[ES] En Historia, la correspondencia epistolar privada, en cuanto medio de comunicación entre personas, es la única fuente documental que revela las interacciones directas, no mediatizadas institucionalmente, entre actores sociales. El artículo explora las posibilidades de esta fuente tanto para el análisis cualitativo e intensivo de las relaciones personales como para reconstruir la “red egocentrada” del receptor de las cartas y llevar a cabo un análisis efectivo de redes sociales, aplicando los métodos y parámetros del “Social Network Analysis”. A partir de dos ejemplos centrados en epistolarios del siglo XVIII, los autores muestran las posibilidades y limitaciones de los análisis cualitativos clásicos y el interés de las aportaciones específicas del análisis de redes egocentradas, abogando por la combinación de ambas metodologías.

QM/MM and Classical Molecular Dynamics Simulation of Histidine-Tagged Peptide Immobilization on Nickel Surface

The hybrid quantum mechanics (QM) and molecular mechanics (MM) method is employed to simulate the His-tagged peptide adsorption to ionized region of nickel surface. Based on the previous experiments, the peptide interaction with one Ni ion is considered. In the QM/MM calculation, the imidazoles on the side chain of the peptide and the metal ion with several neighboring water molecules are treated as QM part calculated by "GAMESS", and the rest atoms are treated as MM part calculated by "TINKER". The integrated molecular orbital/molecular mechanics (IMOMM) method is used to deal with the QM part with the transitional metal. By using the QM/MM method, we optimize the structure of the synthetic peptide chelating with a Ni ion. Different chelate structures are considered. The geometry parameters of the QM subsystem we obtained by QM/MM calculation are consistent with the available experimental results. We also perform a classical molecular dynamics (MD) simulation with the experimental parameters for the synthetic peptide adsorption on a neutral Ni(100) surface. We find that half of the His-tags are almost parallel with the substrate, which enhance the binding strength. Peeling of the peptide from the Ni substrate is simulated in the aqueous solvent and in vacuum, respectively. The critical peeling forces in the two environments are obtained. The results show that the in-tidazole rings are attached to the substrate more tightly than other bases in this peptide.

Analysis of fish diversion efficiency and survivorship in the fish return system at San Onofre Nuclear Generating Station

This study examined the efficiency of fish diversion and survivorship of diverted fishes in the San Onofre Nuclear Generating Station Fish Return System in 1984 and 1985. Generally, fishes were diverted back to the ocean with high frequency, particularly in 1984. Most species were diverted at rates of 80% or more. Over 90% of the most abundant species, Engraulis mordax, were diverted. The system worked particularly well for strong-swimming forms such as Paralobrax clothratus, Atherinopsis californiensis, and Xenistius californiensis, and did not appreciably divert weaker-swimming species such as Porichthys notatus, Heterostichus rostratus, and Syngnathus sp. Return rates of some species were not as high in 1985 as in 1984. Individuals of most tested species survived both transit through the fish return system and 96 hours in a holding net. Some species, such as E. mordox, X. californiensis, and Umbrina roncador, experienced tittle or no mortality. Survivorship of Seriphus politus was highly variable and no Anchoa delicatissima survived. (PDF file contains 22 pages.)