Imeall : a computational framework for the calculation of the atomistic properties of grain boundaries

We describe the Imeall package for the calculation and indexing of atomistic properties of grain boundaries in materials. The package provides a structured database for the storage of atomistic structures and their associated properties, equipped with a programmable application interface to interatomic potential calculators. The database adopts a general indexing system that allows storing arbitrary grain boundary structures for any crystalline material. The usefulness of the Imeall package is demonstrated by computing, storing, and analysing relaxed grain boundary structures for a dense range of low index orientation axis symmetric tilt and twist boundaries in -iron for various interatomic potentials. The package’s capabilities are further demonstrated by carrying out automated structure generation, dislocation analysis, interstitial site detection, and impurity segregation energies across the grain boundary range. All computed atomistic properties are exposed via a web framework, providing open access to the grain boundary repository and the analytic tools suite

Functional dynamics of a single tryptophan residue in a BLUF protein revealed by fluorescence spectroscopy

Blue Light Using Flavin (BLUF) domains are increasingly being adopted for use in optogenetic constructs. Despite this, much remains to be resolved on the mechanism of their activation. The advent of unnatural amino acid mutagenesis opens up a new toolbox for the study of protein structural dynamics. The tryptophan analogue, 7-aza-Trp (7AW) was incorporated in the BLUF domain of the Activation of Photopigment and pucA (AppA) photoreceptor in order to investigate the functional dynamics of the crucial W104 residue during photoactivation of the protein. The 7-aza modification to Trp makes selective excitation possible using 310 nm excitation and 380 nm emission, separating the signals of interest from other Trp and Tyr residues. We used Förster energy transfer (FRET) between 7AW and the flavin to estimate the distance between Trp and flavin in both the light- and dark-adapted states in solution. Nanosecond fluorescence anisotropy decay and picosecond fluorescence lifetime measurements for the flavin revealed a rather dynamic picture for the tryptophan residue. In the dark-adapted state, the major population of W104 is pointing away from the flavin and can move freely, in contrast to previous results reported in the literature. Upon blue-light excitation, the dominant tryptophan population is reorganized, moves closer to the flavin occupying a rigidly bound state participating in the hydrogen-bond network around the flavin molecule

Data Descriptor: Global terrestrial Human Footprint maps for 1993 and 2009

Remotely-sensed and bottom-up survey information were compiled on eight variables measuring the direct and indirect human pressures on the environment globally in 1993 and 2009. This represents not only the most current information of its type, but also the first temporally-consistent set of Human Footprint maps. Data on human pressures were acquired or developed for: 1) built environments, 2) population density, 3) electric infrastructure, 4) crop lands, 5) pasture lands, 6) roads, 7) railways, and 8) navigable waterways. Pressures were then overlaid to create the standardized Human Footprint maps for all non-Antarctic land areas. A validation analysis using scored pressures from 3114 × 1 km2 random sample plots revealed strong agreement with the Human Footprint maps.We anticipate that the Human Footprint maps will find a range of uses as proxies for human disturbance of natural systems. The updated maps should provide an increased understanding of the human pressures that drive macro-ecological patterns, as well as for tracking environmental change and informing conservation science and application

Identification of the vibrational marker of tyrosine cation radical using ultrafast transient infrared spectroscopy of flavoprotein systems

Tryptophan and tyrosine radical intermediates play crucial roles in many biological charge transfer processes. Particularly in flavoprotein photochemistry, short-lived reaction intermediates can be studied by the complementary techniques of ultrafast visible and infrared spectroscopy. The spectral properties of tryptophan radical are well established, and the formation of neutral tyrosine radicals has been observed in many biological processes. However, only recently, the formation of a cation tyrosine radical was observed by transient visible spectroscopy in a few systems. Here, we assigned the infrared vibrational markers of the cationic and neutral tyrosine radical at 1483 and 1502 cm−1 (in deuterated buffer), respectively, in a variant of the bacterial methyl transferase TrmFO, and in the native glucose oxidase. In addition, we studied a mutant of AppABLUF blue-light sensor domain from Rhodobacter sphaeroides in which only a direct formation of the neutral radical was observed. Our studies highlight the exquisite sensitivity of transient infrared spectroscopy to low concentrations of specific radicals

The Politics of (and Behind) the UNFCCC’s Loss and Damage Mechanism

Despite being one of the most controversial issues to be recently treated within climate negotiations, Loss and Damage (L&D) has attracted little attention among scholars of International Relations (IR). In this chapter we take the “structuralist paradox” in L&D negotiations as our starting point, considering how IR theories can help to explain the somewhat surprising capacity of weak parties to achieve results while negotiating with stronger parties. We adopt a multi-faceted notion of power, drawing from the neorealist, liberal and constructivist schools of thought, in order to explain how L&D milestones were reached. Our analysis shows that the IR discipline can greatly contribute to the debate, not only by enhancing understanding of the negotiation process and related outcomes but also by offering insights on how the issue could be fruitfully moved forward. In particular, we note the key importance that discursive power had in the attainment of L&D milestones: Framing L&D in ethical and legal terms appealed to standards relevant beyond the UNFCCC context, including basic moral norms linked to island states’ narratives of survival and the reference to international customary law. These broader standards are in principle recognised by both contending parties and this broader framing of L&D has helped to prove the need for action on L&D. However, we find that a change of narrative may be needed to avoid turning the issue into a win-lose negotiation game. Instead, a stronger emphasis on mutual gains through adaptation and action on L&D for both developed and developing countries is needed as well as clarity on the limits of these strategies. Examples of such mutual gains are more resilient global supply chains, reduction of climate-induced migration and enhanced security. As a result, acting on L&D would not feel as a unilateral concession developed countries make to vulnerable ones: it would rather be about elaborating patterns of collective action on an issue of common concern

Micromechanical Properties of Injection-Molded Starch–Wood Particle Composites

The micromechanical properties of injection molded starch–wood particle composites were investigated as a function of particle content and humidity conditions. The composite materials were characterized by scanning electron microscopy and X-ray diffraction methods. The microhardness of the composites was shown to increase notably with the concentration of the wood particles. In addition,creep behavior under the indenter and temperature dependence were evaluated in terms of the independent contribution of the starch matrix and the wood microparticles to the hardness value. The influence of drying time on the density and weight uptake of the injection-molded composites was highlighted. The results revealed the role of the mechanism of water evaporation, showing that the dependence of water uptake and temperature was greater for the starch–wood composites than for the pure starch sample. Experiments performed during the drying process at 70°C indicated that the wood in the starch composites did not prevent water loss from the samples.Peer reviewe

The evolution of lung cancer and impact of subclonal selection in TRACERx

Lung cancer is the leading cause of cancer-associated mortality worldwide. Here we analysed 1,644 tumour regions sampled at surgery or during follow-up from the first 421 patients with non-small cell lung cancer prospectively enrolled into the TRACERx study. This project aims to decipher lung cancer evolution and address the primary study endpoint: determining the relationship between intratumour heterogeneity and clinical outcome. In lung adenocarcinoma, mutations in 22 out of 40 common cancer genes were under significant subclonal selection, including classical tumour initiators such as TP53 and KRAS. We defined evolutionary dependencies between drivers, mutational processes and whole genome doubling (WGD) events. Despite patients having a history of smoking, 8% of lung adenocarcinomas lacked evidence of tobacco-induced mutagenesis. These tumours also had similar detection rates for EGFR mutations and for RET, ROS1, ALK and MET oncogenic isoforms compared with tumours in never-smokers, which suggests that they have a similar aetiology and pathogenesis. Large subclonal expansions were associated with positive subclonal selection. Patients with tumours harbouring recent subclonal expansions, on the terminus of a phylogenetic branch, had significantly shorter disease-free survival. Subclonal WGD was detected in 19% of tumours, and 10% of tumours harboured multiple subclonal WGDs in parallel. Subclonal, but not truncal, WGD was associated with shorter disease-free survival. Copy number heterogeneity was associated with extrathoracic relapse within 1 year after surgery. These data demonstrate the importance of clonal expansion, WGD and copy number instability in determining the timing and patterns of relapse in non-small cell lung cancer and provide a comprehensive clinical cancer evolutionary data resource