Search results for "Computation"

Aktuelle Diagnostik von Intoxikationen

2003

Postnatal Overfeeding Causes Early Shifts in Gene Expression in the Heart and Long-Term Alterations in Cardiometabolic and Oxidative Parameters

2013

International audience; Background: Postnatal overfeeding (OF) in rodents induces a permanent moderate increase in body weight in adulthood. However, the repercussions of postnatal OF on cardiac gene expression, cardiac metabolism and nitro-oxidative stress are less well known. Methodology/Principal Findings: Immediately after birth, litters of C57BL/6 mice were either maintained at 10 (normal-fed group, NF), or reduced to 3 in order to induce OF. At weaning, mice of both groups received a standard diet. The cardiac gene expression profile was determined at weaning and cardiac metabolism and oxidative stress were assessed at 7 months. The cardiac expression of several genes, including membe…

Rapid formation of plasma protein corona critically affects nanoparticle pathophysiology

2013

In biological fluids, proteins bind to the surface of nanoparticles to form a coating known as the protein corona, which can critically affect the interaction of the nanoparticles with living systems. As physiological systems are highly dynamic, it is important to obtain a time-resolved knowledge of protein-corona formation, development and biological relevancy. Here we show that label-free snapshot proteomics can be used to obtain quantitative time-resolved profiles of human plasma coronas formed on silica and polystyrene nanoparticles of various size and surface functionalization. Complex time- and nanoparticle-specific coronas, which comprise almost 300 different proteins, were found to …

Iterative momentum relaxation for fast lattice-boltzmann simulations

1999

Lattice-Boltzmann simulations are often used for studying steady-state hydrodynamics. In these simulations, however, the complete time evolution starting from some initial condition is redundantly computed due to the transient nature of the scheme. In this article we present a refinement of body-force driven lattice-Boltzmann simulations that may reduce the simulation time significantly. This new technique is based on an iterative adjustment of the local body-force and is validated on a realistic test case, namely fluid flow in a static mixer reactor.

Modelling and Simulation of Gas–liquid Hydrodynamics in a Rectangular Air-lift Reactor

2013

Abstract Computational Fluid Dynamics is a quite well established tool for carrying out realistic simulations of process apparatuses. However, as a difference from single phase systems, for multiphase systems the development of CFD models is still in progress. Among the two-phase systems, gas–liquid systems are characterised by an additional complexity level, related to the fact that bubble sizes are not known in advance, being rather the result of formation and breakage-coalescence dynamics and therefore of complex phenomena related to flow dynamics and interfacial effects. In the present work, Euler–Euler Reynolds-averaged flow simulations of an air-lift reactor are reported. All bubbles …

Nutrigenomics and public health

2020

Abstract Nutrigenomics (the study of the bidirectional interactions between genes and diet) is rapidly developing new bodies of knowledge that will change future research in human nutrition and public health. In fact, this new research topic is becoming essential in order to design and investigate the best dietary recommendations with the aim of preventing several diseases. In this regard, it is now recognized that dietary components can affect the phenotype by regulating gene expression. Although methylation is the widest modification mediated by diet components, recent literature has pointed out several other types of epigenetic modifications, such as regulations by noncoding RNAs and his…

Dielectric polarization and polarizability of 1-pentanol+n-octane mixtures from static dielectric constant and refractive index data at 0,25 and 45�C

1990

Static dielectric constants and refractive indices of 1-pentanol+n-octane mixtures were measured in the temperature range between 0 and 45°C. Data discussed in terms of Kirkwood correlation factor and Lorentz-Lorenz molar refractivity give information on the short range intermolecular interactions between the components. The role played by the nonpolar n-octane in the destruction of 1-pentanol oligomers is also pointed out.

CCSDT calculations of molecular equilibrium geometries

1997

Abstract CCSDT equilibrium geometries of CO, CH2, F2, HF, H2O and N2 have been calculated using the correlation-consistent cc-pVXZ basis sets. Similar calculations have been performed for SCF, CCSD and CCSD(T). In general, bond lengths decrease when improving the basis set and increase when improving the N-electron treatment. CCSD(T) provides an excellent approximation to CCSDT for bond lengths as the largest difference between CCSDT and CCSD(T) is 0.06 pm. At the CCSDT/cc-pVQZ level, basis set deficiencies, neglect of higher-order excitations, and incomplete treatment of core-correlation all give rise to errors of a few tenths of a pm, but to a large extent, these errors cancel. The CCSDT/…

A comparison of excited state properties for iterative approximate triples linear response coupled cluster methods

2001

Abstract A computational study of the potential energy curves of the 1 Π state of BH, 1 Π state of CH + , 1 Σ u and 1 Π u states of C 2 , 1 Π state of CO, and 1 Π g and 1 Σ − u states of N 2 is carried out with the CC3 and CCSDT-3 corrections to EOMEE-CCSD. Good agreement in structure, vibrational frequencies, and excitation energies of these iterative triples-corrected methods with respect to experiment is found for most of these examples. However, deficiencies in the approximate treatment of triples is evident for BH and CH + .

G2(MP2) Investigation of Alane-[X(CH3)3]- (X = C, Si, and Ge) and Alane-Y(CH3)3 (Y = N, P, and As) Interactions

2001

Alane-[X(CH3)3]- (X = C, Si, and Ge) and alane-Y(CH3)3 (Y = N, P, and As) have been investigated as donor−acceptor complex types at the G2(MP2) level of theory. The results show that the anionic complexes are more stable than the neutral ones. They show also that this stability decreases when going from carbon to germanium for [H3AlX(CH3)3]- complexes and from nitrogen to arsenic for H3AlY(CH3)3 complexes. The interaction diagrams prove that the evolution of complexation energy depends on the coordination mode. In fact, it is a result of two interaction types:  interaction between “a1” symmetry fragment molecular orbital (stabilizing) and interactions between “e” symmetry fragment molecular…