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Volume 3 Supplement 1

6th German Conference on Chemoinformatics, GCC 2010

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MoSGrid – a molecular simulation grid as a new tool in computational chemistry, biology and material science

Journal of Cheminformatics volume 3, Article number: P14 (2011) Cite this article

The MoSGrid (Molecular Simulation Grid, http://www.mosgrid.de) project aims to provide remote computational chemistry services within the German Grid Initiative (D-Grid).

Submission and monitoring of compute jobs, as well as the retrieval of postprocessed results are realized through a web based portal. The use of standardized portlets and a generally modular approach allows for the simultaneous and independent implementation of frontends for different molecular simulation codes. To date, functional prototypes of portlets for applications from the quantum chemical and the molecular dynamics domain are available, being represented by Gaussian and Gromacs, respectively. The implementation of other quantum chemical codes, as requested by the community, and of codes for docking simulations is in preparation.

MoSGrid will furthermore foster efficient and collaborative work by providing secure but shareable repositories for validated data, as well as for reusable recipes and workflows [1–3].

References

  1. Wewior M, Packschies L, Blunk D, Wickeroth D, Warzecha K-D, Herres-Pawlis S, Gesing S, Breuers S, Krüger J, Birkenheuer G, Lang U: The MoSGrid Gaussian Portlet – Technologies for the Implementation of Portlets for Molecular Simulations. Proceedings of the International Workshop on Science Gateways (IWSG 2010). 2010, Catania, accepted for publication

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  2. 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. Lecture Notes in Informatics (LNI). 2010, 160: 177-184.

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  3. Niehörster O, Birkenheuer G, Brinkmann O, Blunk D, Elsässer B, Herres-Pawlis S, Krüger J, Niehörster J, Packschies L, Fels G: Providing Scientific Software as a Service in Consideration of Service Level Agreements. Proceedings of the Cracow Grid Workshop (CGW'09). 2009, 55-63.

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Authors and Affiliations

  1. University of Paderborn, 33098, Paderborn, Germany

    G Birkenheuer, A Brinkmann, G Fels & J Krüger

  2. University of Cologne, 50923, Köln, Germany

    D Blunk, S Breuers, U Lang, L Packschies, H-G Schmalz, K-D Warzecha & M Wewior

  3. Technical University of Dortmund, 44221, Dortmund, Germany

    I dos Santos Vieira & S Herres-Pawlis

  4. Eberhard-Karls-University of Tübingen, 72074, Tübingen, Germany

    S Gesing & O Kohlbacher

  5. Technical University of Dresden, 01187, Dresden, Germany

    R Grunzke & R Müller-Pfefferkorn

  6. Konrad-Zuse-Zentrum für Informationstechnik, 14195, Berlin, Germany

    N Kruber, P Schäfer & T Steinke

Authors
  1. G Birkenheuer
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  2. D Blunk
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  3. S Breuers
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  4. A Brinkmann
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  5. I dos Santos Vieira
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  6. G Fels
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  7. S Gesing
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  8. R Grunzke
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  9. S Herres-Pawlis
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  10. O Kohlbacher
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  11. N Kruber
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  12. J Krüger
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  13. U Lang
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  14. L Packschies
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  15. R Müller-Pfefferkorn
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  16. P Schäfer
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  17. H-G Schmalz
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  18. T Steinke
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  19. K-D Warzecha
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  20. M Wewior
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Corresponding authors

Correspondence to S Herres-Pawlis or L Packschies.

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Open Access This is an open access article distributed under the terms of the Creative Commons Attribution Noncommercial License ( https://creativecommons.org/licenses/by-nc/2.0 ), which permits any noncommercial use, distribution, and reproduction in any medium, provided the original author(s) and source are credited.

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Birkenheuer, G., Blunk, D., Breuers, S. et al. MoSGrid – a molecular simulation grid as a new tool in computational chemistry, biology and material science. J Cheminform 3 (Suppl 1), P14 (2011). https://doi.org/10.1186/1758-2946-3-S1-P14

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  • DOI: https://doi.org/10.1186/1758-2946-3-S1-P14

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Journal of Cheminformatics

ISSN: 1758-2946

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