Identification of diverse database subsets using property-based and fragment-based molecular descriptions

This paper reports a comparison of calculated molecular properties and of 2D fragment bit-strings when used for the selection of structurally diverse subsets of a file of 44295 compounds. MaxMin dissimilarity-based selection and k-means cluster-based selection are used to select subsets containing between 1% and 20% of the file. Investigation of the numbers of bioactive molecules in the selected subsets suggest: that the MaxMin subsets are noticeably superior to the k-means subsets; that the property-based descriptors are marginally superior to the fragment-based descriptors; and that both approaches are noticeably superior to random selection

A survey of weather information possessed by thirty-two pupils randomly selected from sixth and eleventh grades and from special classes

Thesis (Ed.M.)--Boston Universit

The declining representativeness of the British party system, and why it matters

In a recent article, Michael Laver has explained ‘Why Vote-Seeking Parties May Make Voters Miserable’. His model shows that, while ideological convergence may boost congruence between governments and the median voter, it can reduce congruence between the party system and the electorate as a whole. Specifically, convergence can increase the mean distance between voters and their nearest party. In this article we show that this captures the reality of today’s British party system. Policy scale placements in British Election Studies from 1987 to 2010 confirm that the pronounced convergence during the past decade has left the Conservatives and Labour closer together than would be optimal in terms of minimising the policy distance between the average voter and the nearest major party. We go on to demonstrate that this comes at a cost. Respondents who perceive themselves as further away from one of the major parties in the system tend to score lower on satisfaction with democracy. In short, vote-seeking parties have left the British party system less representative of the ideological diversity in the electorate, and thus made at least some British voters miserable

Pulsar Constraints on Neutron Star Structure and Equation of State

With the aim of constraining the structural properties of neutron stars and the equation of state of dense matter, we study sudden spin-ups, glitches, occurring in the Vela pulsar and in six other pulsars. We present evidence that glitches represent a self-regulating instability for which the star prepares over a waiting time. The angular momentum requirements of glitches in Vela indicate that at least 1.4% of the star's moment of inertia drives these events. If glitches originate in the liquid of the inner crust, Vela's `radiation radius' must exceed ~12 km for a mass of 1.4 solar masses. Observational tests of whether other neutron stars obey this constraint will be possible in the near future.Comment: 5 pages, including figures. To appear in Physical Review Letter

Mineralogy of Vera Rubin Ridge in Gale Crater from the Mars Science Laboratory CheMin instrument

Gale crater was selected as the landing site for the Mars Science Laboratory Curiosity rover because of orbital evidence for a variety of secondary minerals in the lower slopes of Aeolis Mons (aka Mount Sharp) that indicate changes in aqueous conditions over time. Distinct units demonstrate orbital spectral signatures of hematite, phyllosilicate (smectite), and sulfate minerals, which suggest that ancient aqueous environments in Gale crater varied in oxidation potential, pH, and water activity. Vera Rubin ridge (VRR) is the first of these units identified from orbit to have been studied by Curiosity. Orbital near-infrared data from VRR show a strong band at 860 nm indicative of hematite. Before Curiosity arrived at VRR, the hypotheses to explain the formation of hematite included (1) precipitation at a redox interface where aqueous Fe2+ was oxidized to Fe3+, and (2) acidic alteration of olivine in oxic fluids. Studying the composition and sedimentology of the rocks on VRR allow us to test and refine these hypotheses and flesh out the depositional and diagenetic history of the ridge. Here, we focus on the mineralogical results of four rock powders drilled from and immediately below VRR as determined by CheMin

Glen Torridon Mineralogy and the Sedimentary History of the Clay Mineral Bearing Unit

Clay minerals are common in ancient terrains on Mars and their presence at the surface alludes to aqueous processes in the Noachian to Early Hesperian (>3.5 Ga). Gale crater was selected as Curiositys landing site largely because of the identification of clay mineral rich strata from orbit. On Earth, the types of clay minerals (i.e., smectites) identified in Gale crater are typically juvenile weathering products that ultimately record the interaction between primary igneous minerals with the hydrosphere, atmosphere, and biosphere. Trioctahedral and dioctahedral smectite were identified by Curiosity in units stratigraphically below the Clay Mineral-Bearing Unit (CBU) identified from orbit. Compositional and sedimentological data suggest the smectite formed via authigenesis in a lake environment and may have been altered during early diagenesis. The CBU is stratigraphically equivalent to a hematite-rich unit to the north and stratigraphically underlies sulfate-rich units to the south, suggesting a dynamic environment and evolving history of water in the ancient Gale crater lake. Targeting these clay mineral rich areas on Mars with rover missions provides an opportunity to explore the aqueous and sedimentary history of the planet

L2 series solutions of the Dirac equation for power-law potentials at rest mass energy

We obtain solutions of the three dimensional Dirac equation for radial power-law potentials at rest mass energy as an infinite series of square integrable functions. These are written in terms of the confluent hypergeometric function and chosen such that the matrix representation of the Dirac operator is tridiagonal. The "wave equation" results in a three-term recursion relation for the expansion coefficients of the spinor wavefunction which is solved in terms of orthogonal polynomials. These are modified versions of the Meixner-Pollaczek polynomials and of the continuous dual Hahn polynomials. The choice depends on the values of the angular momentum and the power of the potential.Comment: 13 pages, 1 Tabl

Two Novel Fish Paralogs Provide Insights Into the Rid Family of Imine Deaminases Active in Pre-Empting enamine/imine Metabolic Damage

Reactive Intermediate Deaminase (Rid) protein superfamily includes eight families among which the RidA is conserved in all domains of life. RidA proteins accelerate the deamination of the reactive 2-aminoacrylate (2AA), an enamine produced by some pyridoxal phosphate (PLP)-dependent enzymes. 2AA accumulation inhibits target enzymes with a detrimental impact on fitness. As a consequence of whole genome duplication, teleost fish have two ridA paralogs, while other extant vertebrates contain a single-copy gene. We investigated the biochemical properties of the products of two paralogs, identified in Salmo salar. SsRidA-1 and SsRidA-2 complemented the growth defect of a Salmonella enterica ridA mutant, an in vivo model of 2AA stress. In vitro, both proteins hydrolyzed 2-imino acids (IA) to keto-acids and ammonia. SsRidA-1 was active on IA derived from nonpolar amino acids and poorly active or inactive on IA derived from other amino acids tested. In contrast, SsRidA-2 had a generally low catalytic efficiency, but showed a relatively higher activity with IA derived from L-Glu and aromatic amino acids. The crystal structures of SsRidA-1 and SsRidA-2 provided hints of the remarkably different conformational stability and substrate specificity. Overall, SsRidA-1 is similar to the mammalian orthologs whereas SsRidA-2 displays unique properties likely generated by functional specialization of a duplicated ancestral gene

Slow wind belt in the quiet solar corona

The slow solar wind belt in the quiet corona, observed with the Metis coronagraph on board Solar Orbiter on May 15, 2020, during the activity minimum of the cycle 24, in a field of view extending from 3.8 $R_\odot$ to 7.0 $R_\odot$, is formed by a slow and dense wind stream running along the coronal current sheet, accelerating in the radial direction and reaching at 6.8 $R_\odot$ a speed within 150 km s$^{-1}$ and 190 km s$^{-1}$, depending on the assumptions on the velocity distribution of the neutral hydrogen atoms in the coronal plasma. The slow stream is separated by thin regions of high velocity shear from faster streams, almost symmetric relative to the current sheet, with peak velocity within 175 km s$^{-1}$ and 230 km s$^{-1}$ at the same coronal level. The density-velocity structure of the slow wind zone is discussed in terms of the expansion factor of the open magnetic field lines that is known to be related to the speed of the quasi-steady solar wind, and in relation to the presence of a web of quasi separatrix layers, S-web, the potential sites of reconnection that release coronal plasma into the wind. The parameters characterizing the coronal magnetic field lines are derived from 3D MHD model calculations. The S-web is found to coincide with the latitudinal region where the slow wind is observed in the outer corona and is surrounded by thin layers of open field lines expanding in a non-monotonic way

Intravesical rAd-IFNα/Syn3 for Patients With High-Grade, Bacillus Calmette-Guerin-Refractory or Relapsed Non-Muscle-Invasive Bladder Cancer: A Phase II Randomized Study.

Purpose Many patients with high-risk non-muscle-invasive bladder cancer (NMIBC) are either refractory to bacillus Calmette-Guerin (BCG) treatment or may experience disease relapse. We assessed the efficacy and safety of recombinant adenovirus interferon alfa with Syn3 (rAd-IFNα/Syn3), a replication-deficient recombinant adenovirus gene transfer vector, for patients with high-grade (HG) BCG-refractory or relapsed NMIBC. Methods In this open-label, multicenter (n = 13), parallel-arm, phase II study ( ClinicalTrials.gov identifier: NCT01687244), 43 patients with HG BCG-refractory or relapsed NMIBC received intravesical rAd-IFNα/Syn3 (randomly assigned 1:1 to 1 × 10(11) viral particles (vp)/mL or 3 × 10(11) vp/mL). Patients who responded at months 3, 6, and 9 were retreated at months 4, 7, and 10. The primary end point was 12-month HG recurrence-free survival (RFS). All patients who received at least one dose were included in efficacy and safety analyses. Results Forty patients received rAd-IFNα/Syn3 (1 × 10(11) vp/mL, n = 21; 3 × 10(11) vp/mL, n = 19) between November 5, 2012, and April 8, 2015. Fourteen patients (35.0%; 90% CI, 22.6% to 49.2%) remained free of HG recurrence 12 months after initial treatment. Comparable 12-month HG RFS was noted for both doses. Of these 14 patients, two experienced recurrence at 21 and 28 months, respectively, after treatment initiation, and one died as a result of an upper tract tumor at 17 months without a recurrence. rAd-IFNα/Syn3 was well tolerated; no grade four or five adverse events (AEs) occurred, and no patient discontinued treatment because of an adverse event. The most frequently reported drug-related AEs were micturition urgency (n = 16; 40%), dysuria (n = 16; 40%), fatigue (n = 13; 32.5%), pollakiuria (n = 11; 28%), and hematuria and nocturia (n = 10 each; 25%). Conclusion rAd-IFNα/Syn3 was well tolerated. It demonstrated promising efficacy for patients with HG NMIBC after BCG therapy who were unable or unwilling to undergo radical cystectomy