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11th German Conference on Chemoinformatics (GCC 2015) Abstracts

JOURNAL OF CHEMINFORMATICS 2016年第SUPPL 1期8卷 1-27页

作者： [Anonymous] GDCh-CIC Division Associated Board Member Beilstein-Institut zur Förderung der Chemischen Wissenschaften Trakehner Str. 7-9 60487 Frankfurt Germany. ufechner@beilstein-institut.de. Division Medicinal Chemistry Amsterdam Institute for Molecules Medicines and Systems (AIMMS) VU University Amsterdam The Netherlands. Centre for Bioinformatics Uni Hamburg Bundesstr. 43 20146 Hamburg Germany. Sanofi-Aventis Deutschland GmbH 65926 Frankfurt am Main Germany. stefan.guessregen@***. Sanofi-Aventis Deutschland GmbH 65926 Frankfurt am Main Germany. GlaxoSmithKline Stevenage SG1 2NY UK. nicola.j.richmond@***. Discngine Paris 75011 France. Organisch-Chemisches Institut Westfälische Wilhelms-Universität Münster Germany. marwin.segler@wwu.de. Organisch-Chemisches Institut Westfälische Wilhelms-Universität Münster Germany. Bundeskriminalamt Wiesbaden Central Analytics II 65173 Wiesbaden Germany. Department of Chemistry and Biochemistry University of California Santa Barbara CA 93111 USA. shea@chem.ucsb.edu. Department of Chemistry and Biochemistry University of California Santa Barbara CA 93111 USA. Chemistry Department Ludwig-Maximilians-Universität München Butenandtstr. 7 81377 Munich Germany. Inorganic Chemistry and Center for Nanointegration University of Duisburg-Essen Essen Germany. CAM-D Technologies Essen Germany. Institute for Bioinformatics and Chemoinformatics Westphalian University of Applied Sciences Recklinghausen Germany. Institute for Bioinformatics and Chemoinformatics Westphalian University of Applied Sciences Recklinghausen Germany. achim.zielesny@w-hs.de. Leiden University Leiden Netherlands. j.fraaije@chem.leidenuniv.nl. Culgi BV Berlin Germany. Physikalische Chemie III TU Dortmund 44227 Dortmund Germany. stefan.kast@tu-dortmund.de. Centre for Molecular Informatics Department of Chemistry University of Cambridge Lensfield Road Cambridge CB2 1EW United Kingdom. kcb27@cam.ac.uk. Centre for Molecular Informatics Department of Chemistry

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Molecular-alignment dependence of collision-induced dissociation and electron capture in H2+ + He collisions

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Physical Review A 2014年第6期89卷 062719-062719页

作者： C. H. Liu J. G. Wang R. K. Janev Institute of Modern Physics Chinese Academy of Sciences Lanzhou 730000 People's Republic of China Data Center for High Energy Density Matter Institute of Applied Physics and Computational Mathematics P. O. Box 8009 Beijing 100088 People's Republic of China Macedonian Academy of Sciences and Arts P. O. Box 428 1000 Skopje Macedonia Institute of Energy and Climate Research–Plasma Physics Forschungszentrum Jülich GmbH Association EURATOM-FZJ Trilateral Euregio Cluster 52425 Jülich Germany

The collision-induced dissociation (CID), electron capture (EC), and dissociative capture (DC) processes in H2+ + He collision are investigated by the quantum-mechanical molecular-orbital close-coupling method in the energy range of 0.02–10 keV/u. The studies are based on the ab initio calculation of the molecular structure data for different H2+ alignments with respect to the incident beam direction. The cross sections are compared with the available experimental and theoretical results. The CID process dominates the EC and DC processes. The CID cross sections sensitively depend on the molecular orientations at the time of dissociation in the energy region considered. Dissociation is found to be more likely to occur when the molecular axis is aligned perpendicular to the collision trajectory. The rotational couplings play an important role in dissociation processes.

关键词： COLLISION induced dissociation QUANTUM theory MOLECULAR orbitals ELECTRON capture HYDROGEN ions HELIUM CROSS sections (Nuclear physics)

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Preliminary analysis of EUSO—TA data

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Journal of physics: Conference Series 2016年第5期718卷

作者： F Fenu L W Piotrowski H Shin A Jung S Bacholle F Bisconti F Capel J Eser Y Kawasaki E Kuznetsov O Larsson S Mackovjak H Miyamoto Z Plebaniak G Prevot M Putis K Shinozaki J Adams M Bertaina P Bobik M Casolino J N Matthews M Ricci L Wiencke for theEUSO-TA Collaboration Universitá degli studi di Torino INFN Torino Via Pietro Giuria 1 Torino Italy Computational Astrophysics Laboratory RIKEN 2-1 Hirosawa Wako-shi Japan Institute for Cosmic Ray Research University of Tokyo Kashiwa Chiba 277-8582 Japan Université Paris Diderot 10 Rue Alice Domon et Léonie Duquet Paris France Karlsruher Institut für Technologie Eggenstein-Leopoldshafen Germany KTH Royal Institute of Technology SE-100 44 Stockholm Sweden Colorado School of Mines 1523 Illinois St. Golden Colorado USA University of Alabama in Huntsville Huntsville USA ISDC Data Center for Astrophysics Chemin d'Ecogia 16 Versoix Switzerland National Centre for Nuclear Research 90950 Lodz Poland Institute of Experimental Physics Watsonova 47 040 01 Kosice Slovak Republic Eberhard Karls Universität Tübingen Sand 1 Tübingen Germany INFN Roma Tor Vergata Via della Ricerca scientifica 1 Roma Italy Inst. for High Energy Astrophysics University of Utah Salt Lake City USA INFN Laboratori Nazionali di Frascati Via E. Fermi 40 Frascati Italy

The EUSO-TA detector is a pathfinder for the JEM-EUSO project and is currently installed in Black Rock Mesa (Utah) on the site of the Telescope Array fluorescence detectors. Aim of this experiment is to validate the observation principle of JEM-EUSO on air showers measured from ground. The experiment gets data in coincidence with the TA triggers to increase the likelihood of cosmic ray detection. In this framework the collaboration is also testing the detector response with respect to several test events from lasers and LED flashers. Moreover, another aim of the project is the validation of the stability of the data acquisition chain in real sky condition and the optimization of the trigger scheme for the rejection of background. data analysis is ongoing to identify cosmic ray events in coincidence with the TA detector. In this contribution we will show the response of the EUSO-TA detector to all the different typologies of events and we will show some preliminary results on the trigger optimization performed on such data.

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The calculation of low-energy electron-impact excitation cross sections of Helium from excited states

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Journal of physics: Conference Series 2014年第4期488卷

作者： De-Ling Zeng Xiang Gao Xiao-Ying Han Jia-Ming Li Beijing Computational Science Research Center Beijing 100084 China Data Center for High Energy Density Materials Institute of Applied Physics and Computational Mathematics Beijing 100088 China Department of Physics and Center for Atomic and Molecular Nanosciences Tsinghua University Beijing 100084 China Department of Physics and Joint Center for Inertial Fusion Science and Application of China Shanghai Jiao Tong University Shanghai 200240 China

The low energy electron impact cross sections of helium from some low excited states are calculated in the R-matrix method. The convergences of the cross sections are checked systematically by using 5 sets of high qua...

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Joint Analysis of BICEP2/Keck Array and Planck data

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Physical Review Letters 2015年第10期114卷 101301-101301页

作者： P. A. R. Ade N. Aghanim Z. Ahmed R. W. Aikin K. D. Alexander M. Arnaud J. Aumont C. Baccigalupi A. J. Banday D. Barkats R. B. Barreiro J. G. Bartlett N. Bartolo E. Battaner K. Benabed A. Benoît A. Benoit-Lévy S. J. Benton J.-P. Bernard M. Bersanelli P. Bielewicz C. A. Bischoff J. J. Bock A. Bonaldi L. Bonavera J. R. Bond J. Borrill F. R. Bouchet F. Boulanger J. A. Brevik M. Bucher I. Buder E. Bullock C. Burigana R. C. Butler V. Buza E. Calabrese J.-F. Cardoso A. Catalano A. Challinor R.-R. Chary H. C. Chiang P. R. Christensen L. P. L. Colombo C. Combet J. Connors F. Couchot A. Coulais B. P. Crill A. Curto F. Cuttaia L. Danese R. D. Davies R. J. Davis P. de Bernardis A. de Rosa G. de Zotti J. Delabrouille J.-M. Delouis F.-X. Désert C. Dickinson J. M. Diego H. Dole S. Donzelli O. Doré M. Douspis C. D. Dowell L. Duband A. Ducout J. Dunkley X. Dupac C. Dvorkin G. Efstathiou F. Elsner T. A. Enßlin H. K. Eriksen E. Falgarone J. P. Filippini F. Finelli S. Fliescher O. Forni M. Frailis A. A. Fraisse E. Franceschi A. Frejsel S. Galeotta S. Galli K. Ganga T. Ghosh M. Giard E. Gjerløw S. R. Golwala J. González-Nuevo K. M. Górski S. Gratton A. Gregorio A. Gruppuso J. E. Gudmundsson M. Halpern F. K. Hansen D. Hanson D. L. Harrison M. Hasselfield G. Helou S. Henrot-Versillé D. Herranz S. R. Hildebrandt G. C. Hilton E. Hivon M. Hobson W. A. Holmes W. Hovest V. V. Hristov K. M. Huffenberger H. Hui G. Hurier K. D. Irwin A. H. Jaffe T. R. Jaffe J. Jewell W. C. Jones M. Juvela A. Karakci K. S. Karkare J. P. Kaufman B. G. Keating S. Kefeli E. Keihänen S. A. Kernasovskiy R. Keskitalo T. S. Kisner R. Kneissl J. Knoche L. Knox J. M. Kovac N. Krachmalnicoff M. Kunz C. L. Kuo H. Kurki-Suonio G. Lagache A. Lähteenmäki J.-M. Lamarre A. Lasenby M. Lattanzi C. R. Lawrence E. M. Leitch R. Leonardi F. Levrier A. Lewis M. Liguori P. B. Lilje M. Linden-Vørnle M. López-Caniego P. M. Lubin M. Lueker J. F. Macías-Pérez B. Maffei D. Maino N. Mandolesi A. Mangilli M. Maris P. G. Martin E. Martínez-González S. Masi P. Mason S. Matarrese K. G. Megerian School of Physics and Astronomy Cardiff University Queens Buildings The Parade Cardiff CF24 3AA United Kingdom Institut d’Astrophysique Spatiale CNRS (UMR8617) Université Paris-Sud 11 Bâtiment 121 Orsay France Department of Physics Stanford University Stanford California 94305 USA California Institute of Technology Pasadena California USA Harvard-Smithsonian Center for Astrophysics 60 Garden Street MS 42 Cambridge Massachusetts 02138 USA Laboratoire AIM IRFU/Service d’Astrophysique–CEA/DSM–CNRS–Université Paris Diderot Bâtiment 709 CEA-Saclay F-91191 Gif-sur-Yvette Cedex France SISSA Astrophysics Sector via Bonomea 265 34136 Trieste Italy Université de Toulouse UPS-OMP IRAP F-31028 Toulouse cedex 4 France CNRS IRAP 9 Avenue colonel Roche BP 44346 F-31028 Toulouse cedex 4 France Joint ALMA Observatory Vitacura Santiago Chile Instituto de Física de Cantabria (CSIC-Universidad de Cantabria) Avenida de los Castros s/n Santander Spain APC AstroParticule et Cosmologie Université Paris Diderot CNRS/IN2P3 CEA/lrfu Observatoire de Paris Sorbonne Paris Cité 10 rue Alice Domon et Léonie Duquet 75205 Paris Cedex 13 France Jet Propulsion Laboratory California Institute of Technology 4800 Oak Grove Drive Pasadena California USA Dipartimento di Fisica e Astronomia G. Galilei Università degli Studi di Padova via Marzolo 8 35131 Padova Italy Istituto Nazionale di Fisica Nucleare Sezione di Padova via Marzolo 8 I-35131 Padova Italy University of Granada Departamento de Física Teórica y del Cosmos Facultad de Ciencias Granada Spain University of Granada Instituto Carlos I de Física Teórica y Computacional Granada Spain Institut d’Astrophysique de Paris CNRS (UMR7095) 98 bis Boulevard Arago F-75014 Paris France UPMC Université de Paris 06 UMR7095 98 bis Boulevard Arago F-75014 Paris France Institut Néel CNRS Université Joseph Fourier Grenoble I 25 rue des Martyrs Grenoble France Department of Physics and Astronomy University College London L

We report the results of a joint analysis of data from BICEP2/Keck Array and Planck. BICEP2 and Keck Array have observed the same approximately 400 deg2 patch of sky centered on RA 0 h, Dec. −57.5°. The combined maps reach a depth of 57 nK deg in Stokes Q and U in a band centered at 150 GHz. Planck has observed the full sky in polarization at seven frequencies from 30 to 353 GHz, but much less deeply in any given region (1.2 μK deg in Q and U at 143 GHz). We detect 150×353 cross-correlation in B modes at high significance. We fit the single- and cross-frequency power spectra at frequencies ≥150 GHz to a lensed-ΛCDM model that includes dust and a possible contribution from inflationary gravitational waves (as parametrized by the tensor-to-scalar ratio r), using a prior on the frequency spectral behavior of polarized dust emission from previous Planck analysis of other regions of the sky. We find strong evidence for dust and no statistically significant evidence for tensor modes. We probe various model variations and extensions, including adding a synchrotron component in combination with lower frequency data, and find that these make little difference to the r constraint. Finally, we present an alternative analysis which is similar to a map-based cleaning of the dust contribution, and show that this gives similar constraints. The final result is expressed as a likelihood curve for r, and yields an upper limit r0.05<0.12 at 95% confidence. Marginalizing over dust and r, lensing B modes are detected at 7.0σ significance.

关键词： STOKES equations FREQUENCIES of oscillating systems POWER spectra GRAVITATIONAL waves

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Ratio of forbidden transition rates in the ground-state configuration of O ii

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Physical Review A 2012年第6期85卷 062506-062506页

作者： Xiao-Ying Han Xiang Gao De-Ling Zeng Jun Yan Jia-Ming Li Data Center for High Energy Density Materials Institute of Applied Physics and Computational Mathematics Beijing 100088 China Beijing Computational Science Research Center Beijing 100084 China Institute of Atomic and Molecular Physics Jilin University Changchun 130012 China Key Laboratory for Laser Plasma (Ministry of Education) and Department of Physics Shanghai Jiao Tong University Shanghai 200240 China Department of Physics and Center for Atomic and Molecular Nanosciences Tsinghua University Beijing 100084 China

Based on a set of “quasicomplete bases,” using the large-scale multiconfiguration Dirac-Fock (MCDF) method, we calculate the forbidden electric quadrupole (E2) and magnetic dipole (M1) transition rates of the transitions 2D5/2,3/2o→4S3/2o of the O ii ground state considering the quantum electrodynamics (QED) corrections. Our calculations demonstrate that the Breit interactions are most important among all the QED corrections. The calculated E2 and M1 transition rates converge in a systematical and uniform manner with the extending orbital basis and the calculation uncertainty of 2.5% is achieved by considering the valence- and core-excitation correlations totally. With the converged transition rates, a value of the intensity ratio between the two transitions in high-electron-density limit in planetary nebulas is given, that is, r(∞)=0.363±0.009, which is within the overlap of the different observations and with the least uncertainty up to now. In addition, the E2 and M1 transition rates of two transitions 2P3/2,1/2o→4S3/2o of O ii ground state and the ratio between the two transition rates in high-electron-density limit are calculated and compared with the previous results.

关键词： Ground state

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A constant cyclotron line energy in 4U 0115+634

A constant cyclotron line energy in 4U 0115+634

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9th INTEGRAL Workshop and Celebration of the 10th Anniversary of the Launch, INTEGRAL 2012

作者： Müller, S. Ferrigno, C. Kühnel, M. Schönherr, G. Becker, P.A. Wolff, M.T. Hertel, D. Schwarm, F.-W. Grinberg, V. Obst, M. Caballero, I. Pottschmidt, K. Fürst, F. Kreykenbohm, I. Rothschild, R.E. Hemphill, P. Martínez Núñez, S. Torrejón, J.M. Klochkov, D. Staubert, R. Wilms, J. Dr. Karl Remeis-Observatory and ECAP Universität Erlangen-Nürnberg Bamberg Germany ISDC Data Center for Astrophysics University of Geneva Versoix Switzerland Leibniz-Institut für Astrophysik Potsdam Potsdam Germany School of Physics Astronomy and Computational Sciences MS 5C3 George Mason University Fairfax VA 22030 United States Space Science Division Naval Research Laboratory S.W. Washington DC 20375 United States CNRS/CEA Université Paris 7 Diderot Gif sur Yvette France CRESST NASA Goddard Space Flight Center Greenbelt MD 20771 United States Center for Space Science and Technology UMBC Baltimore MD 21250 United States Space Radiation Laboratory 290-17 Cahill Caltech Pasadena CA 91125 United States Center for Astrophysics and Space Sciences University of California San Diego San Diego CA 92093 United States Instituto Universitario de Física Aplicada a las Ciencias y las Tecnologías University of Alicante Alicante Spain Institut für Astronomie und Astrophysik Universität Tübingen Tübingen Germany

We present a study of RXTE and INTEGRAL spectra of the transient 3.6 s X-ray pulsar 4U 0115+634 taken during a giant outburst in 2008 March/April. The spectra can be almost equally well modeled by two different semi-empirical continuum models, modified by an Fe Kα fluorescence line, interstellar absorption, and cyclotron resonance scattering features (CRSFs) located at ∼10.7, 21.8, 35.5, 46.7, and 59.7 keV. One of these two models, the so called NPEX model, leads to an anticorrelation between the centroid energy of the fundamental CRSF E0 and the X-ray flux FX, in agreement with previous works. The other model, consisting of a simple exponentially cutoff power law modified by a Gaussian emission feature around 10 keV, however, leads to a constant value for E0 for the observed fluxes and a comparatively narrow line shape. We show that the cyclotron line model component resulting from the NPEX fits rather contribute to the broadband continuum model. We conclude that the previously reported anticorrelation is probably due to an artifact of the particular modeling of the continuum. © Copyright owned by the author(s) under the terms of the Creative Commons Attribution-NonCommercial-ShareAlike Licence.

关键词： Cyclotrons

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Near field properties of monolayers of colloidal polystyrene microspheres on silicon

Near field properties of monolayers of colloidal polystyrene...

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IEEE International Nanoelectronics Conference (INEC)

作者： S. M. Huang Z. A. Wang Z Sun Z. B. Wang Boris Luk'yanchuk Engineering Research Center of Nanophotonics and Advanced Instrument Ministry of Education Department of Physics East China Jiao Tong University Shanghai China Engineering Research Center for Nanophotonics and Advanced Instrument Ministry of Education Department of physics East China Normal University Shanghai P. R. China Laser Processing Research Centre School of Mechanical Aerospace and Civil Engineering University of Manchester Manchester UK Data Storage Institute DSI Building Singapore Republic of Singapore

ISBN: (纸本)9781424435432;9781424435449

We have investigated the optical resonance and near field effects of 2D periodic and absorptive polystyrene (PS) microspheres on Si wafers. The light scattering and coupling of neighbored PS spheres was numerically studied. Nanostructures were prepared on Si substrates using the regular 2D arrays by a single pulsed laser irradiation (KrF, ¿ = 248 nm). Periodical PS nanoparticle, PS nanoflowers and Si nanobumps were fabricated by different laser fluence. Mechanisms for PS particle size reduction and Si nanobump formation by laser irradiation were discussed on the base of the theoretical calculations. Good agreement between theoretical calculations and experimental results has been observed.

关键词： Silicon Laser theory High speed optical techniques Optical films data engineering Atomic force microscopy Scanning electron microscopy Optical scattering Optical sensors Nanostructures

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Thermostability of the N-terminal RNA-binding domain of the SARS-CoV nucleocapsid protein: Experiments and numerical simulations

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Biophysical Journal 2009年第5期96卷 1892-1901页

作者： Fang, Huey-Jen Chen, Yong-Zhong Mai, Suan Li Wu, Ming-Chya Chang, Chun-Ling Chang, Chung-Ke Hsu, Yen-Lan Huang, Tai-Huang Chen, Hueih-Min Tsong, Tian-Yow Hu, Chin-Kun Institute of Physics Academia Sinica Warsaw Poland Agricultural Biotechnology Research Center Academia Sinica Warsaw Poland Institute of Biomedical Sciences Academia Sinica Nankang Taipei Taiwan Institute of Physics Polish Academy of Sciences Warsaw Poland Institute for Computational Science and Technology Ho Chi Minh City Viet Nam Research Center for Adaptive Data Analysis National Central University Chungli Taiwan Department of Physics National Central University Chungli Taiwan Nano Biosystem Technology Division National Nano Device Laboratories Hsinchu Taiwan Institute of Physics Academy of Sciences Taipei Taiwan National Chiao Tung University Hsinchu Taiwan Center for Nonlinear and Complex Systems Department of Physics Chung Yuan Christian University Chungli Taiwan

Differential scanning calorimetry, circular dichroism spectroscopy, nuclear magnetic resonance spectroscopy, and numerical simulations were used to study the thermostability of the N-terminal RNA-binding domain (RBD) of the SARSCoV nucleocapsid protein. The transition temperature of the RBD in a mixing buffer, composed of glycine, sodium acetate, and sodium phosphate with 100 mM sodium chloride, at pH 6.8, determined by differential scanning calorimetry and circular dichroism, is 48.74°C. Experimental results showed that the thermal-induced unfolding-folding transition of the RBD follows a two-state model with a reversibility >90%. Using a simple Gō-like model and Langevin dynamics we have shown that, in agreement with our experiments, the folding of the RBD is two-state. Theoretical estimates of thermodynamic quantities are in reasonable agreement with the experiments. Folding and thermal unfolding pathways of the RBD also were experimentally and numerically studied in detail. It was shown that the strand β1 from the N-terminal folds last and unfolds first, while the remaining β-strands fold/unfold cooperatively. © 2009 by the Biophysical Society.

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Dynamics and evolution of stochastic bistable gene networks with sensing in fluctuating environments

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Physical Review E 2008年第6期78卷 061902-061902页

作者： Andre S. Ribeiro []Computational Systems Biology Research Group Department of Signal Processing Tampere University of Technology Finland and Center for Computational Physics University of Coimbra P-3004-516 Coimbra Portugal

We study how cells can optimize fitness in variable environments by tuning the internal fluctuations of protein expression of a bistable genetic switch. We model cells as bistable toggle switches whose dynamics are governed by a delayed stochastic simulation algorithm. Each state of the toggle switch makes the cell more fit in one of two environmental conditions. Different noise levels in protein expression yield different fitness values for cells in an environment that randomly switches between the two conditions. We compare the behavior of two cell types, one that can sense the environmental condition and one that cannot. In fast changing environments both cell types evolve to be as noisy as possible while maintaining bistability of the toggle switch. In slowly changing environments, evolved nonsensing cells are less noisy while sensing cells evolve the same noise level as in fast changing environments. Sensing removes the need of genotypic changes to adapt to changes in the environment fluctuation rate, providing an evolutionary advantage in unpredictable environments.

关键词： Cells

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