577 research outputs found

    Evolutionary Multi-Objective Design of SARS-CoV-2 Protease Inhibitor Candidates

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    Computational drug design based on artificial intelligence is an emerging research area. At the time of writing this paper, the world suffers from an outbreak of the coronavirus SARS-CoV-2. A promising way to stop the virus replication is via protease inhibition. We propose an evolutionary multi-objective algorithm (EMOA) to design potential protease inhibitors for SARS-CoV-2's main protease. Based on the SELFIES representation the EMOA maximizes the binding of candidate ligands to the protein using the docking tool QuickVina 2, while at the same time taking into account further objectives like drug-likeliness or the fulfillment of filter constraints. The experimental part analyzes the evolutionary process and discusses the inhibitor candidates.Comment: 15 pages, 7 figures, submitted to PPSN 202

    The TAOS Project: Upper Bounds on the Population of Small KBOs and Tests of Models of Formation and Evolution of the Outer Solar System

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    We have analyzed the first 3.75 years of data from TAOS, the Taiwanese American Occultation Survey. TAOS monitors bright stars to search for occultations by Kuiper Belt Objects (KBOs). This dataset comprises 5e5 star-hours of multi-telescope photometric data taken at 4 or 5 Hz. No events consistent with KBO occultations were found in this dataset. We compute the number of events expected for the Kuiper Belt formation and evolution models of Pan & Sari (2005), Kenyon & Bromley (2004), Benavidez & Campo Bagatin (2009), and Fraser (2009). A comparison with the upper limits we derive from our data constrains the parameter space of these models. This is the first detailed comparison of models of the KBO size distribution with data from an occultation survey. Our results suggest that the KBO population is comprised of objects with low internal strength and that planetary migration played a role in the shaping of the size distribution.Comment: 18 pages, 16 figures, Aj submitte

    Kolmogorov-Sinai entropy in field line diffusion by anisotropic magnetic turbulence

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    The Kolmogorov-Sinai (KS) entropy in turbulent diffusion of magnetic field lines is analyzed on the basis of a numerical simulation model and theoretical investigations. In the parameter range of strongly anisotropic magnetic turbulence the KS entropy is shown to deviate considerably from the earlier predicted scaling relations [Rev. Mod. Phys. {\bf 64}, 961 (1992)]. In particular, a slowing down logarithmic behavior versus the so-called Kubo number R1R\gg 1 (R=(δB/B0)(ξ/ξ)R = (\delta B / B_0) (\xi_\| / \xi_\bot), where δB/B0\delta B / B_0 is the ratio of the rms magnetic fluctuation field to the magnetic field strength, and ξ\xi_\bot and ξ\xi_\| are the correlation lengths in respective dimensions) is found instead of a power-law dependence. These discrepancies are explained from general principles of Hamiltonian dynamics. We discuss the implication of Hamiltonian properties in governing the paradigmatic "percolation" transport, characterized by RR\to\infty, associating it with the concept of pseudochaos (random non-chaotic dynamics with zero Lyapunov exponents). Applications of this study pertain to both fusion and astrophysical plasma and by mathematical analogy to problems outside the plasma physics. This research article is dedicated to the memory of Professor George M. ZaslavskyComment: 15 pages, 2 figures. Accepted for publication on Plasma Physics and Controlled Fusio

    First Results From The Taiwanese-American Occultation Survey (TAOS)

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    Results from the first two years of data from the Taiwanese-American Occultation Survey (TAOS) are presented. Stars have been monitored photometrically at 4 Hz or 5 Hz to search for occultations by small (~3 km) Kuiper Belt Objects (KBOs). No statistically significant events were found, allowing us to present an upper bound to the size distribution of KBOs with diameters 0.5 km < D < 28 km.Comment: 5 pages, 5 figure, accepted in Ap

    A Search for sub-km KBOs with the Method of Serendipitous Stellar Occultations

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    The results of a search for sub-km Kuiper Belt Objects (KBOs) with the method of serendipitous stellar occultations are reported. Photometric time series were obtained on the 1.8m telescope at the Dominion Astrophysical Observatory (DAO) in Victoria, BC, and were analyzed for the presence of occultation events. Observations were performed at 40 Hz and included a total of 5.0 star-hours for target stars in the ecliptic open cluster M35 (beta=0.9deg), and 2.1 star-hours for control stars in the off-ecliptic open cluster M34 (beta=25.7deg). To evaluate the recovery fraction of the analysis method, and thereby determine the limiting detectable size, artificial occultation events were added to simulated time series (1/f scintillation-like power-spectra), and to the real data. No viable candidate occultation events were detected. This limits the cumulative surface density of KBOs to 3.5e10 deg^{-2} (95% confidence) for KBOs brighter than m_R=35.3 (larger than ~860m in diameter, assuming a geometric albedo of 0.04 and a distance of 40 AU). An evaluation of TNO occultations reported in the literature suggests that they are unlikely to be genuine, and an overall 95%-confidence upper limit on the surface density of 2.8e9 deg^{-2} is obtained for KBOs brighter than m_R=35 (larger than ~1 km in diameter, assuming a geometric albedo of 0.04 and a distance of 40 AU) when all existing surveys are combined.Comment: Accepted for publication in A
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