% IMPORTANT: The following is UTF-8 encoded.  This means that in the presence
% of non-ASCII characters, it will not work with BibTeX 0.99 or older.
% Instead, you should use an up-to-date BibTeX implementation like “bibtex8” or
% “biber”.

@ARTICLE{Grunzke:202337,
      author       = {Grunzke, Richard and Breuers, Sebastian and Gesing, Sandra
                      and Herres-Pawlis, Sonja and Kruse, Martin and Blunk, Dirk
                      and de la Garza, Luis and Packschies, Lars and Schäfer,
                      Patrick and Schärfe, Charlotta and Schlemmer, Tobias and
                      Steinke, Thomas and Schuller, Bernd and Müller-Pfefferkorn,
                      Ralph and Jäkel, René and Nagel, Wolfgang E. and Atkinson,
                      Malcolm and Krüger, Jens},
      title        = {{S}tandards-based metadata management for molecular
                      simulations},
      journal      = {Concurrency and computation},
      volume       = {26},
      number       = {10},
      issn         = {1532-0626},
      address      = {Chichester},
      publisher    = {Wiley},
      reportid     = {FZJ-2015-04601},
      pages        = {1744 - 1759},
      year         = {2014},
      abstract     = {State-of-the-art research in a variety of natural sciences
                      depends heavily on methods of computational chemistry, for
                      example, the calculation of the properties of materials,
                      proteins, catalysts, and drugs. Applications providing such
                      methods require a lot of expertise to handle their
                      complexity and the usage of high-performance computing. The
                      MoSGrid (molecular simulation grid) infrastructure relieves
                      this burden from scientists by providing a science gateway,
                      which eases access to and usage of computational chemistry
                      applications. One of its cornerstones is the molecular
                      simulations markup language (MSML), an extension of the
                      chemical markup language. MSML abstracts all chemical as
                      well as computational aspects of simulations. An application
                      and its results can be described with common semantics.
                      Using such application, independent descriptions users can
                      easily switch between different applications or compare
                      them. This paper introduces MSML, its integration into a
                      science gateway, and its usage for molecular dynamics,
                      quantum chemistry, and protein docking.},
      cin          = {JSC},
      ddc          = {004},
      cid          = {I:(DE-Juel1)JSC-20090406},
      pnm          = {412 - Grid Technologies and Infrastructures (POF2-412)},
      pid          = {G:(DE-HGF)POF2-412},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000337629900005},
      doi          = {10.1002/cpe.3116},
      url          = {https://juser.fz-juelich.de/record/202337},
}