The cleavage surface of the BaFe_(2-x)Co_(x)As_(2) and Fe_(y)Se_(1-x)Te_(x) superconductors: from diversity to simplicity

We elucidate the termination surface of cleaved single crystals of the BaFe_(2-x)Co_(x)As_(2) and Fe_(y)Se_(1-x)Te_(x) families of the high temperature iron based superconductors. By combining scanning tunneling microscopic data with low energy electron diffraction we prove that the termination layer of the Ba122 systems is a remnant of the Ba layer, which exhibits a complex diversity of ordered and disordered structures. The observed surface topographies and their accompanying superstructure reflections in electron diffraction depend on the cleavage temperature. In stark contrast, Fe_(y)Se_(1-x)Te_(x) possesses only a single termination structure - that of the tetragonally ordered Se_(1-x)Te_(x) layer.Comment: 4 pages, 4 figure

Blockade of Neuronal α7-nAChR by α-Conotoxin ImI Explained by Computational Scanning and Energy Calculations

α-Conotoxins potently inhibit isoforms of nicotinic acetylcholine receptors (nAChRs), which are essential for neuronal and neuromuscular transmission. They are also used as neurochemical tools to study nAChR physiology and are being evaluated as drug leads to treat various neuronal disorders. A number of experimental studies have been performed to investigate the structure-activity relationships of conotoxin/nAChR complexes. However, the structural determinants of their binding interactions are still ambiguous in the absence of experimental structures of conotoxin-receptor complexes. In this study, the binding modes of α-conotoxin ImI to the α7-nAChR, currently the best-studied system experimentally, were investigated using comparative modeling and molecular dynamics simulations. The structures of more than 30 single point mutants of either the conotoxin or the receptor were modeled and analyzed. The models were used to explain qualitatively the change of affinities measured experimentally, including some nAChR positions located outside the binding site. Mutational energies were calculated using different methods that combine a conformational refinement procedure (minimization with a distance dependent dielectric constant or explicit water, or molecular dynamics using five restraint strategies) and a binding energy function (MM-GB/SA or MM-PB/SA). The protocol using explicit water energy minimization and MM-GB/SA gave the best correlations with experimental binding affinities, with an R2 value of 0.74. The van der Waals and non-polar desolvation components were found to be the main driving force for binding of the conotoxin to the nAChR. The electrostatic component was responsible for the selectivity of the various ImI mutants. Overall, this study provides novel insights into the binding mechanism of α-conotoxins to nAChRs and the methodological developments reported here open avenues for computational scanning studies of a rapidly expanding range of wild-type and chemically modified α-conotoxins

On the Probability and Severity of Ruin

In the usual model of the collective risk theory, we are interested in the severity of ruin, as well as its probability. As a quantitative measure, we propose G(u, y), the probability that for given initial surplus u ruin will occur and that the deficit at the time of ruin will be less than y, and the corresponding density g(u, y). First a general answer in terms of the transform is obtained. Then, assuming that the claim amount distribution is a combination of exponential distributions, we determine g; here the roots of the equation that defines the adjustment coefficient play a central role. An explicit answer is also given in the case in which all claims are of constant siz

Semi-Lagrangian methods in air pollution models

Various semi-Lagrangian methods are tested with respect to advection in air pollution modeling. The aim is to find a method fulfilling as many of the desirable properties by Rasch andWilliamson (1990) and Machenhauer et al. (2008) as possible. The focus in this study is on accuracy and local mass conservation. <br><br> The methods tested are, first, classical semi-Lagrangian cubic interpolation, see e.g. Durran (1999), second, semi-Lagrangian cubic cascade interpolation, by Nair et al. (2002), third, semi-Lagrangian cubic interpolation with the modified interpolation weights, Locally Mass Conserving Semi-Lagrangian (LMCSL), by Kaas (2008), and last, semi-Lagrangian cubic interpolation with a locally mass conserving monotonic filter by Kaas and Nielsen (2010). <br><br> Semi-Lagrangian (SL) interpolation is a classical method for atmospheric modeling, cascade interpolation is more efficient computationally, modified interpolation weights assure mass conservation and the locally mass conserving monotonic filter imposes monotonicity. <br><br> All schemes are tested with advection alone or with advection and chemistry together under both typical rural and urban conditions using different temporal and spatial resolution. The methods are compared with a current state-of-the-art scheme, Accurate Space Derivatives (ASD), see Frohn et al. (2002), presently used at the National Environmental Research Institute (NERI) in Denmark. To enable a consistent comparison only non-divergent flow configurations are tested. <br><br> The test cases are based either on the traditional slotted cylinder or the rotating cone, where the schemes' ability to model both steep gradients and slopes are challenged. <br><br> The tests showed that the locally mass conserving monotonic filter improved the results significantly for some of the test cases, however, not for all. It was found that the semi-Lagrangian schemes, in almost every case, were not able to outperform the current ASD scheme used in DEHM with respect to accuracy

Selective cancer cell toxicity and radiosensitization using different high atomic number nanoparticles

Radiotherapy is currently used in around 50% of cancer treatments. Although it is generally effective, it is damaging to surrounding healthy tissues. This damage can be reduced by by better targeting to cancer cells. Improved radiotherapy outcomes can be achieved by targeting heavy elements to cancer cells, since these produce energetic electrons and free radicals upon irradiation that further increase the effectiveness of radiotherapy. Because of their biocompatibility and amenability to surface modification, gold nanoparticles (AuNPs) show significant promise in this area.We observe that acute 3hr exposure of cells to 2nm gold nanoparticles, bearing a 50:50 ratio of alpha-galactose and PEGamine ligands, results in selective chemotoxicity toward cancer cells at nanomolar concentrations, without affecting normal cells (Figure 1). Chemotoxicity is prevented by antioxidant co-administration and is partially prevented by a pan-caspase inhibitor (ZVAD- fmk). Our initial results suggest that AuNP toxicity is additive with using X-ray radiotherapy. Cerium oxide NPs are one of the most studied metal oxides NPs due to their high redox and oxygen transport properties [1]. They are interesting for radiotherapy applications because they adsorb oxygen and may therefore favour the radiolytic production of oxygen-containing free radicals, especially under low-oxygen conditions, such as the environment of most solid tumours. The surface oxygen vacancy of ceria NPs therefore makes them an interesting tool for prooxidant properties [2,3]. Nevertheless, the potential of ceria as a radiosensitiser has not been investigated extensively as it has a relatively low atomic number. It will therefore produce a low flux of secondary electrons upon irradiation which could potentially displace the adsorbed oxygen. We have been working on the fabrication of mixed ceria NPs, incorporating gold or bismuth, to increase the flux of secondary electrons (Figure 2). It is hoped these effects combined will further facilate the localized generation of ROS and increase effectiveness of targetted radiotherapy We predict that these new mixed-oxide ceria NPs will have better radiosensitisation potential than pure ceria NPs, and could be used to effectively target hypoxic cancer cells

Tactile perceptual learning: learning curves and transfer to the contralateral finger

Tactile perceptual learning has been shown to improve performance on tactile tasks, but there is no agreement about the extent of transfer to untrained skin locations. The lack of such transfer is often seen as a behavioral index of the contribution of early somatosensory brain regions. Moreover, the time course of improvements has never been described explicitly. Sixteen subjects were trained on the Ludvigh task (a tactile vernier task) on four subsequent days. On the fifth day, transfer of learning to the non-trained contralateral hand was tested. In five subjects, we explored to what extent training effects were retained approximately 1.5 years after the final training session, expecting to find long-term retention of learning effects after training. Results showed that tactile perceptual learning mainly occurred offline, between sessions. Training effects did not transfer initially, but became fully available to the untrained contralateral hand after a few additional training runs. After 1.5 years, training effects were not fully washed out and could be recuperated within a single training session. Interpreted in the light of theories of visual perceptual learning, these results suggest that tactile perceptual learning is not fundamentally different from visual perceptual learning, but might proceed at a slower pace due to procedural and task differences, thus explaining the apparent divergence in the amount of transfer and long-term retention