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A Single Sign-On Infrastructure for Science Gateways on a Use Case for Structural Bioinformatics

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Abstract

Structural bioinformatics applies computational methods to analyze and model three-dimensional molecular structures. There is a huge number of applications available to work with structural data on large scale. Using these tools on distributed computing infrastructures (DCIs), however, is often complicated due to a lack of suitable interfaces. The MoSGrid (Molecular Simulation Grid) science gateway provides an intuitive user interface to several widely-used applications for structural bioinformatics, molecular modeling, and quantum chemistry. It ensures the confidentiality, integrity, and availability of data via a granular security concept, which covers all layers of the infrastructure. The security concept applies SAML (Security Assertion Markup Language) and allows trust delegation from the user interface layer across the high-level middleware layer and the Grid middleware layer down to the HPC facilities. SAML assertions had to be integrated into the MoSGrid infrastructure in several places: the workflow-enabled Grid portal WS-PGRADE (Web Services Parallel Grid Runtime and Developer Environment), the gUSE (Grid User Support Environment) DCI services, and the cloud file system XtreemFS. The presented security infrastructure allows a single sign-on process to all involved DCI components and, therefore, lowers the hurdle for users to utilize large HPC infrastructures for structural bioinformatics.

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Authors and Affiliations

  1. University of Tübingen, Tübingen, Germany

    Sandra Gesing, Jens Krüger & Oliver Kohlbacher

  2. Technische Universität Dresden, Dresden, Germany

    Richard Grunzke, Ralph Müller-Pfefferkorn & René Jäkel

  3. Universität Paderborn, Paderborn, Germany

    Georg Birkenheuer, Johannes Schuster & Gregor Fels

  4. Universität zu Köln, Köln, Germany

    Martin Wewior, Sebastian Breuers, Lars Packschies & Dirk Blunk

  5. Konrad-Zuse-Zentrum für Informationstechnik Berlin, Berlin, Germany

    Patrick Schäfer & Thomas Steinke

  6. Forschungszentrum Jülich, Jülich, Germany

    Bernd Schuller

  7. Ludwig-Maximilians-Universität München, München, Germany

    Sonja Herres-Pawlis

  8. MTA SZTAKI, Budapest, Hungary

    Ákos Balaskó, Miklos Kozlovszky, Anna Szikszay Fabri & Peter Kacsuk

  9. Johannes Gutenberg-Universität Mainz, Mainz, Germany

    André Brinkmann

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  1. Sandra Gesing
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  2. Richard Grunzke
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  3. Jens Krüger
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  4. Georg Birkenheuer
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Corresponding authors

Correspondence to Sandra Gesing or Richard Grunzke.

Additional information

This work is supported by the German Ministry of Education and Research under project grant #01IG09006 (MoSGrid) and by the European Commission’s 7th Framework Programme under grant agreement #RI-261556 (EDGI), #RI-261323 (EGI-InSPIRE), #261585 (SHIWA), and #RI-283481 (SCI-BUS).

S. Gesing and R. Grunzke contributed equally in this work.

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Gesing, S., Grunzke, R., Krüger, J. et al. A Single Sign-On Infrastructure for Science Gateways on a Use Case for Structural Bioinformatics. J Grid Computing 10, 769–790 (2012). https://doi.org/10.1007/s10723-012-9247-y

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