The bandstructure of gold from many-body perturbation theory

The bandstructure of gold is calculated using many-body perturbation theory (MBPT). Different approximations within the GW approach are considered. Standard single shot G0W0 corrections shift the unoccupied bands up by ~0.2 eV and the first sp-like occupied band down by ~0.4 eV, while leaving unchanged the 5d occupied bands. Beyond G0W0, quasiparticle self-consistency on the wavefunctions lowers the occupied 5d bands by 0.35 eV. Globally, many-body effects achieve an opening of the interband gap (5d-6sp gap) of 0.35 to 0.75 eV approaching the experimental results. Finally, the quasiparticle bandstructure is compared to the one obtained by the widely used HSE (Heyd, Scuseria, and Ernzerhof) hybrid functional

Discovering study-specific gene regulatory networks

This article has been made available through the Brunel Open Access Publishing Fund.Microarrays are commonly used in biology because of their ability to simultaneously measure thousands of genes under different conditions. Due to their structure, typically containing a high amount of variables but far fewer samples, scalable network analysis techniques are often employed. In particular, consensus approaches have been recently used that combine multiple microarray studies in order to find networks that are more robust. The purpose of this paper, however, is to combine multiple microarray studies to automatically identify subnetworks that are distinctive to specific experimental conditions rather than common to them all. To better understand key regulatory mechanisms and how they change under different conditions, we derive unique networks from multiple independent networks built using glasso which goes beyond standard correlations. This involves calculating cluster prediction accuracies to detect the most predictive genes for a specific set of conditions. We differentiate between accuracies calculated using cross-validation within a selected cluster of studies (the intra prediction accuracy) and those calculated on a set of independent studies belonging to different study clusters (inter prediction accuracy). Finally, we compare our method's results to related state-of-the art techniques. We explore how the proposed pipeline performs on both synthetic data and real data (wheat and Fusarium). Our results show that subnetworks can be identified reliably that are specific to subsets of studies and that these networks reflect key mechanisms that are fundamental to the experimental conditions in each of those subsets

Synergies between interstellar dust and heliospheric science with an interstellar probe

We discuss the synergies between heliospheric and dust science, the open science questions, the technological endeavours, and programmatic aspects that are important to maintain or develop in the decade to come. In particular, we illustrate how we can use interstellar dust in the solar system as a tracer for the (dynamic) heliosphere properties, and emphasize the fairly unexplored, but potentially important science question of the role of cosmic dust in heliospheric and astrospheric physics. We show that an interstellar probe mission with a dedicated dust suite would bring unprecedented advances to interstellar dust research, and can also contribute – through measuring dust – to heliospheric science. This can, in particular, be done well if we work in synergy with other missions inside the solar system, thereby using multiple vantage points in space to measure the dust as it ‘rolls’ into the heliosphere. Such synergies between missions inside the solar system and far out are crucial for disentangling the spatially and temporally varying dust flow. Finally, we highlight the relevant instrumentation and its suitability for contributing to finding answers to the research questions

Plasma surface treatment of carbon fibre reinforced polyetheretherketone -PEEK- composites

Oxygen and argon plasma treatments on PEEK-composites have been studied using lap shear tests and XPS-spectroscopy. Compared to other surface treatments like corona-discharge and chromic sulphuric acid etching, the plasma treatment show significantly better shear strength exceeding 40 N/qmm. The stability of the plasma treated surfaces to a storage in air prior to the adhesive bonding is remarkable. Even after a storage of 4 weeks a lap shear strength of nearly 30 N/qmm was obtained. XPS has shown that the untreated PEEK-surface is build by well defined PEEK in full accordance with the expected theoretical composition and chemical structure. Surface contaminations were not present. The effect of the plasma treatments on the PEEK-surface is an increased amount of functional groups that can be attributed to different carbon-oxygen environments. This is valid for the oxygen treatment as well as for the argon treatment. Therefore a direct reaction of active oxygen species in the plasma wit h PEEK is probably not the prominent activation mechanism

Involvement of two positively charged residues of Chlamydomonas reinhardtii glyceraldehyde-3-phosphate dehydrogenase in the assembly process of a bi-enzyme complex involved in CO2 assimilation

The glyceraldehyde-3-phosphate dehydrogenase (GAPDH) in the chloroplast of Chlamydomonas reinhardtii is part of a complex that also includes phosphoribulokinase (PRK) and CP12. We identified two residues of GAPDH involved in protein-protein interactions in this complex, by changing residues K128 and R197 into A or E. K128A/E mutants had a Km for NADH that was twice that of the wild type and a lower catalytic constant, whatever the cofactor. The kinetics of the mutant R197A were similar to those of the wild type, while the R197E mutant had a lower catalytic constant with NADPH. Only small structural changes near the mutation may have caused these differences, since circular dichroism and fluorescence spectra were similar to those of wild-type GAPDH. Molecular modelling of the mutants led to the same conclusion. All mutants, except R197E, reconstituted the GAPDH-CP12 subcomplex. Although the dissociation constants measured by surface plasmon resonance were 10-70-fold higher with the mutants than with wild-type GAPDH and CP12, they remained low. For the R197E mutation, we calculated a 4 kcal/mol destabilizing effect, which may correspond to the loss of the stabilizing effect of a salt bridge for the interaction between GAPDH and CP12. All the mutant GAPDH-CP12 subcomplexes failed to interact with PRK and to form the native complex. The absence of kinetic changes of all the mutant GAPDH-CP12 subcomplexes, compared to wild-type GAPDH-CP12, suggests that mutants do not undergo the conformation change essential for PRK binding