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Journal of Cheminformatics

, 3:O17 | Cite as

Molecular simulation grid

  • Jens Krüger
  • Georg Birkenheuer
  • Dirk Blunk
  • Sebastian Breuers
  • André Brinkmann
  • Gregor Fels
  • Sandra Gesing
  • Richard Grunzke
  • Oliver Kohlbacher
  • Nico Kruber
  • Ulrich Lang
  • Lars Packschies
  • Ralph Müller-Pfefferkorn
  • Sonja Herres-Pawlis
  • Patrick Schäfer
  • Hans-Günther Schmalz
  • Thomas Steinke
  • Klaus-Dieter Warzecha
  • Martin Wewior
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Keywords

Performance Computing Simulation Program High Performance Computing Joint Research Molecular Simulation 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

MoSGrid is the acronym for Molecular Simulation Grid, a BMBF funded joint research project with the aim to offer grid services for the broad field of molecular simulations in the D-Grid infrastructure. Besides tendering various codes ranging from quantum molecular calculations (e.g. Gaussian, Turbomole) via molecular dynamics (e.g. Gromacs) to docking approaches (e.g. FlexX) for high performance computing, one of the main goals is the integration of metadata annotation for data mining and knowledge generation.

Molecular simulation codes and computational resources are accessed via the MoSGrid portal (http://www.mosgrid.de), which will offer intuitive access to various tools and will support the users with workflows, for an easy import of molecular data, a simple setup and submission of calculations as well as extraction of relevant results. The portal will hide the complexity of the underlying technology by providing a unified user interface making computational chemistry in general more readily available.

MoSGrid’s server-based portal is available as open-access and open-source software. Users are relieved from software installations and do not need to have knowledge about the underlying infrastructure. The portal includes portlets specifically set up for the various simulation programs. Commonly used workflows, simple or complex, can be stored in recipe repositories and are available for every user. Moreover, users can develop, improve, publish, and use workflows for their everyday tasks.

References

  1. 1.
    Birkenheuer G, Breuers S, Brinkmann A, Blunk D, Fels G, Gesing S, Herres-Pawlis S, Kohlbacher O, Krüger J, Packschies L: Grid-Workflows in Molecular Science. GI-Edition - Lecture Notes in Informatics (LNI), Software Engineering 2010, Grid Workflow Workshop. 2010, 177-184. P-160, 1617-5468Google Scholar

Copyright information

© Krüger et al; licensee BioMed Central Ltd. 2011

This article is published under license to BioMed Central Ltd. This is an open access article distributed under the terms of the Creative Commons Attribution License (http://creativecommons.org/licenses/by/2.0), which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

Authors and Affiliations

  • Jens Krüger
    • 1
  • Georg Birkenheuer
    • 2
  • Dirk Blunk
    • 3
  • Sebastian Breuers
    • 3
  • André Brinkmann
    • 2
  • Gregor Fels
    • 1
  • Sandra Gesing
    • 4
  • Richard Grunzke
    • 5
  • Oliver Kohlbacher
    • 4
  • Nico Kruber
    • 8
  • Ulrich Lang
    • 6
  • Lars Packschies
    • 6
  • Ralph Müller-Pfefferkorn
    • 5
  • Sonja Herres-Pawlis
    • 7
  • Patrick Schäfer
    • 8
  • Hans-Günther Schmalz
    • 3
  • Thomas Steinke
    • 8
  • Klaus-Dieter Warzecha
    • 6
  • Martin Wewior
    • 6
  1. 1.Department of ChemistryUniversity of PaderbornGermany
  2. 2.PC2, University of PaderbornGermany
  3. 3.Department of ChemistryUniversity of CologneGermany
  4. 4.Bioinformatics DepartmentEberhard-Karls-University of TübingenGermany
  5. 5.ZIH, Technical University of DresdenGermany
  6. 6.RRZ, University of CologneGermany
  7. 7.Faculty of ChemistryUniversity of DortmundGermany
  8. 8.Zuse-InstitutBerlinGermany

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