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@INPROCEEDINGS{Grunzke:129002,
      author       = {Grunzke, Richard and Birkenheuer, Georg and Blunk, Dirk and
                      Breuers, Sebastian and Brinkmann, Andre and Gesing, Sandra
                      and Herres-Pawlis, Sonja and Kohlbacher, Oliver and Krüger,
                      Jens and Kruse, Martin and Müller-Pfefferkorn, Ralph and
                      Schäfer, Patrick and Schuller, Bernd and Steinke, Thomas
                      and Zink, Andreas},
      title        = {{A} {D}ata {D}riven {S}cience {G}ateway for {C}omputational
                      {W}orkflows},
      volume       = {15},
      address      = {Jülich},
      publisher    = {Forschungszentrum Jülich GmbH Zentralbibliothek, Verlag},
      reportid     = {FZJ-2013-00525},
      isbn         = {978-3-89336-829-7},
      series       = {Schriften des Forschungszentrums Jülich, IAS Series},
      pages        = {35-49},
      year         = {2012},
      comment      = {UNICORE Summit 2012, Proceedings, 30 - 31 May 2012 |
                      Dresden, Germany},
      booktitle     = {UNICORE Summit 2012, Proceedings, 30 -
                       31 May 2012 | Dresden, Germany},
      abstract     = {The MoSGrid Science Gateway provides convenient ways to
                      analyse and model threedimensional molecular structures
                      using computational chemistry workflows. Molecular dynamics,
                      quantum chemistry, and docking are the considered
                      application domains. The science gateway including the data
                      repository and underlying infrastructures was developed on
                      top of the Liferay-based version of WS-PGRADE (Web services
                      Parallel Grid Runtime and Developer Environment) using gUSE
                      (grid User Support Environment), UNICORE, and XtreemFS
                      technologies. The gateway allows users to seamlessly
                      interact with the chemistry applications using data from the
                      MoSGrid repository and running on Distributed Computing
                      Infrastructures (DCIs). Data in the repository is centred on
                      the Molecular Simulation Markup Language (MSML), which was
                      developed in MoSGrid. For applications on the one hand and
                      for analysis and visualization on the other hand format
                      conversions from and to MSML are performed. Metadata,
                      extracted from the MSML, is used to search the repository.
                      The MoSGrid Science Gateway offers the use of data-centric
                      workflows by integrating and extending a multitude of
                      technologies. Users are enabled to run molecular
                      computational simulations easily and efficiently with
                      consistent data representations.},
      month         = {May},
      date          = {2012-05-30},
      organization  = {UNICORE Summit 2012, Dresden
                       (Germany), 30 May 2012 - 31 May 2012},
      cin          = {JSC},
      cid          = {I:(DE-Juel1)JSC-20090406},
      pnm          = {412 - Grid Technologies and Infrastructures (POF2-412)},
      pid          = {G:(DE-HGF)POF2-412},
      typ          = {PUB:(DE-HGF)8 / PUB:(DE-HGF)7},
      url          = {https://juser.fz-juelich.de/record/129002},
}