Efficient Algorithm for Asymptotics-Based Configuration-Interaction Methods and Electronic Structure of Transition Metal Atoms

Asymptotics-based configuration-interaction (CI) methods [G. Friesecke and B. D. Goddard, Multiscale Model. Simul. 7, 1876 (2009)] are a class of CI methods for atoms which reproduce, at fixed finite subspace dimension, the exact Schr\"odinger eigenstates in the limit of fixed electron number and large nuclear charge. Here we develop, implement, and apply to 3d transition metal atoms an efficient and accurate algorithm for asymptotics-based CI. Efficiency gains come from exact (symbolic) decomposition of the CI space into irreducible symmetry subspaces at essentially linear computational cost in the number of radial subshells with fixed angular momentum, use of reduced density matrices in order to avoid having to store wavefunctions, and use of Slater-type orbitals (STO's). The required Coulomb integrals for STO's are evaluated in closed form, with the help of Hankel matrices, Fourier analysis, and residue calculus. Applications to 3d transition metal atoms are in good agreement with experimental data. In particular we reproduce the anomalous magnetic moment and orbital filling of Chromium in the otherwise regular series Ca, Sc, Ti, V, Cr.Comment: 14 pages, 1 figur

Fish propulsion

32 p. : ill. ; 24 cm.Includes bibliographical references (p. 32)

Surveying rip current survivors: Preliminary insights into the experiences of being caught in rip currents

This paper begins a process of addressing a significant gap in knowledge about people's responses to being caught in rip currents. While rip currents are the primary hazard facing recreational ocean swimmers in Australia, debate exists about the best advice to give swimmers caught in rip currents. Such surf rescue advice - on what to do and how to respond when caught in a rip - relies on empirical evidence. However, at present, knowledge about swimmers reactions and responses to rip currents is limited. This gap is a considerable barrier to providing effective advice to beach goers and to understanding how this advice is utilised (or not) when actually caught in the rip current. This paper reports the findings of a pilot study that focussed on garnering a better understanding of swimmers' experiences when caught in rip currents. A large scale questionnaire survey instrument generated data about rip current survivors' demographics, knowledge of beach safety and their reactions and responses when caught in a rip current. A mix of online and paper surveys produced a total of 671 completed surveys. Respondents were predominantly an informed group in terms of rip current knowledge, beach experience and had a high self-rated swimming ability. Preliminary insights from the survey show that most respondents recalled a "swim across the rip/parallel to the beach" message when caught in the rip and most escaped unassisted by acting on this message. However, while nearly a quarter of respondents recalled a message of "not to panic", short answer responses revealed that the onset of panic inhibited some respondents from recalling or enacting any other type of beach safety message when caught in the rip current. Results also showed that despite the research sample being younger, competent and frequent ocean swimmers, they were more likely to swim at unpatrolled beaches and outside of the red and yellow safety flags. Moreover, they were still caught in a rip current and they panicked. The findings of this study have significant implications for a range of demographic groups of differing beach safety knowledge and swimming ability who may be caught in rip currents behave, we know very little about how beach goers may respond to being caught in them. © 2012 Author(s)

Abundance and distribution of sperm whales in the Canary Islands : can sperm whales in the Archipelago sustain the current level of ship-strike mortalities?

Funding was provided through an agreement between the Canary Islands Government and the Spanish Ministries of the Environment and Defence. Additional survey effort on the Amanay, Banquete and Concepción seamounts was funded by the Fundación Biodiversidad-MAGRAMA via the LIFE-INDEMARES project.Sperm whales are present in the Canary Islands year-round, suggesting that the archipelago is an important area for this species in the North Atlantic. However, the area experiences one of the highest reported rates of sperm whale ship-strike in the world. Here we investigate if the number of sperm whales found in the archipelago can sustain the current rate of ship-strike mortality. The results of this study may also have implications for offshore areas where concentrations of sperm whales may coincide with high densities of ship traffic, but where ship-strikes may be undocumented. The absolute abundance of sperm whales in an area of 52933 km2, covering the territorial waters of the Canary Islands, was estimated from 2668 km of acoustic line-transect survey using Distance sampling analysis. Data on sperm whale diving and acoustic behaviour, obtained from bio-logging, were used to calculate g(0) = 0.92, this is less than one because of occasional extended periods when whales do not echolocate. This resulted in an absolute abundance estimate of 224 sperm whales (95% log-normal CI 120-418) within the survey area. The recruitment capability of this number of whales, some 2.5 whales per year, is likely to be exceeded by the current ship-strike mortality rate. Furthermore, we found areas of higher whale density within the archipelago, many coincident with those previously described, suggesting that these are important habitats for females and immature animals inhabiting the archipelago. Some of these areas are crossed by active shipping lanes increasing the risk of ship-strikes. Given the philopatry in female sperm whales, replacement of impacted whales might be limited. Therefore, the application of mitigation measures to reduce the ship-strike mortality rate seems essential for the conservation of sperm whales in the Canary Islands.Publisher PDFPeer reviewe

The HIV protease inhibitor saquinavir inhibits HMGB1 driven inflammation by targeting the interaction of cathepsin V with TLR4/MyD88

Extracellular HMGB1 (disulfide form), via activation of Toll-Like-Receptor (TLR4)-dependent signaling, is a strong driver of pathologic inflammation in both acute and chronic conditions. Identification of selective inhibitors of HMGB1-TLR4 signaling could offer novel therapies that selectively target proximal endogenous activators of inflammation. A cell-based screening strategy led us to identify first generation HIV-protease inhibitors (PI) as potential inhibitors of HMGB1-TLR4 driven cytokine production. Here we report, that the first-generation HIV-PI saquinavir (SQV), as well as a newly identified mammalian protease inhibitor STO33438 (334), potently block disulfide HMGB1 induced TLR4 activation, as assayed by the production of TNF-alpha by human monocyte-derived macrophages (THP-1). We further report on the identification of mammalian cathepsin V, a protease, as a novel target of these inhibitors. Cellular as well as recombinant protein studies show that the mechanism of action involves a direct interaction between cathepsin V with TLR4 and its adaptor protein MyD88. Treatment with SQV, 334, or the known cathepsin inhibitor SID26681509 (SID) significantly improved survival in murine models of sepsis and reduced liver damage following warm liver I/R, models both characterized by strong HMGB1-TLR4 driven pathology. The current study demonstrates a novel role for cathepsin V in TLR4 signaling and implicates cathepsin V as a novel target for first-generation HIV-PI compounds. The identification of cathepsin V as a target to block HMGB1-TLR4 driven inflammation could allow for a rapid transition of the discovery from the bench to the bedside

Identification of Pharmacological Modulators of HMGB1-Induced Inflammatory Response by Cell-Based Screening

High mobility group box 1 (HMGB1), a highly conserved, ubiquitous protein, is released into the circulation during sterile inflammation (e.g. arthritis, trauma) and circulatory shock. It participates in the pathogenesis of delayed inflammatory responses and organ dysfunction. While several molecules have been identified that modulate the release of HMGB1, less attention has been paid to identify pharmacological inhibitors of the downstream inflammatory processes elicited by HMGB1 (C23-C45 disulfide C106 thiol form). In the current study, a cell-based medium-throughput screening of a 5000+ compound focused library of clinical drugs and drug-like compounds was performed in murine RAW264.7 macrophages, in order to identify modulators of HMGB1-induced tumor-necrosis factor alpha (TNFα) production. Clinically used drugs that suppressed HMGB1-induced TNFα production included glucocorticoids, beta agonists, and the anti-HIV compound indinavir. A re-screen of the NIH clinical compound library identified beta-agonists and various intracellular cAMP enhancers as compounds that potentiate the inhibitory effect of glucocorticoids on HMGB1-induced TNFα production. The molecular pathways involved in this synergistic anti-inflammatory effect are related, at least in part, to inhibition of TNFα mRNA synthesis via a synergistic suppression of ERK/IκB activation. Inhibition of TNFα production by prednisolone+salbutamol pretreatment was also confirmed in vivo in mice subjected to HMGB1 injection; this effect was more pronounced than the effect of either of the agents administered separately. The current study unveils several drug-like modulators of HMGB1-mediated inflammatory responses and offers pharmacological directions for the therapeutic suppression of inflammatory responses in HMGB1-dependent diseases. © 2013 Gerö et al

Flavour in supersymmetry: horizontal symmetries or wave function renormalisation

We compare theoretical and experimental predictions of two main classes of models addressing fermion mass hierarchies and flavour changing neutral currents (FCNC) effects in supersymmetry: Froggatt-Nielsen (FN) U(1) gauged flavour models and Nelson-Strassler/extra dimensional models with hierarchical wave functions for the families. We show that whereas the two lead to identical predictions in the fermion mass matrices, the second class generates a stronger suppression of FCNC effects. We prove that, whereas at first sight the FN setup is more constrained due to anomaly cancelation conditions, imposing unification of gauge couplings in the second setup generates conditions which precisely match the mixed anomaly constraints in the FN setup. Finally, we provide an economical extra dimensional realisation of the hierarchical wave functions scenario in which the leptonic FCNC can be efficiently suppressed due to the strong coupling (CFT) origin of the electron mass.Comment: 23 page