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@ARTICLE{ODonovan:111914,
      author       = {O'Donovan, D.J. and Stokes-Rees, I. and Nam, Y. and
                      Blacklow, S. and Schröder, G.F. and Brunger, A.T. and Sliz,
                      P.},
      title        = {{A} grid-enabled web service for low-resolution crystal
                      structure refinement},
      journal      = {Acta crystallographica / D},
      volume       = {68},
      issn         = {0907-4449},
      address      = {Copenhagen},
      publisher    = {Munksgaard},
      reportid     = {PreJuSER-111914},
      pages        = {261 - 267},
      year         = {2012},
      abstract     = {Deformable elastic network (DEN) restraints have proved to
                      be a powerful tool for refining structures from
                      low-resolution X-ray crystallographic data sets.
                      Unfortunately, optimal refinement using DEN restraints
                      requires extensive calculations and is often hindered by a
                      lack of access to sufficient computational resources. The
                      DEN web service presented here intends to provide structural
                      biologists with access to resources for running
                      computationally intensive DEN refinements in parallel on the
                      Open Science Grid, the US cyberinfrastructure. Access to the
                      grid is provided through a simple and intuitive web
                      interface integrated into the SBGrid Science Portal. Using
                      this portal, refinements combined with full parameter
                      optimization that would take many thousands of hours on
                      standard computational resources can now be completed in
                      several hours. An example of the successful application of
                      DEN restraints to the human Notch1 transcriptional complex
                      using the grid resource, and summaries of all submitted
                      refinements, are presented as justification.},
      keywords     = {Computational Biology: methods / Computer Systems /
                      Crystallography, X-Ray: methods / Internet / Software /
                      User-Computer Interface / J (WoSType)},
      cin          = {ICS-6},
      ddc          = {570},
      cid          = {I:(DE-Juel1)ICS-6-20110106},
      pnm          = {Funktion und Dysfunktion des Nervensystems / BioSoft:
                      Makromolekulare Systeme und biologische
                      Informationsverarbeitung},
      pid          = {G:(DE-Juel1)FUEK409 / G:(DE-Juel1)FUEK505},
      shelfmark    = {Biochemical Research Methods / Biochemistry $\&$ Molecular
                      Biology / Biophysics / Crystallography},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {pmid:22349228},
      pmc          = {pmc:PMC3282622},
      UT           = {WOS:000300444300008},
      doi          = {10.1107/S0907444912001163},
      url          = {https://juser.fz-juelich.de/record/111914},
}