Volume 3 Supplement 1

6th German Conference on Chemoinformatics, GCC 2010

Open Access

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

  • G Birkenheuer1,
  • D Blunk2,
  • S Breuers2,
  • A Brinkmann1,
  • I dos Santos Vieira3,
  • G Fels1,
  • S Gesing4,
  • R Grunzke5,
  • S Herres-Pawlis3Email author,
  • O Kohlbacher4,
  • N Kruber6,
  • J Krüger1,
  • U Lang2,
  • L Packschies2Email author,
  • R Müller-Pfefferkorn5,
  • P Schäfer6,
  • H-G Schmalz2,
  • T Steinke6,
  • K-D Warzecha2 and
  • M Wewior2
Journal of Cheminformatics20113(Suppl 1):P14

DOI: 10.1186/1758-2946-3-S1-P14

Published: 19 April 2011

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 [13].

Authors’ Affiliations

(1)
University of Paderborn
(2)
University of Cologne
(3)
Technical University of Dortmund
(4)
Eberhard-Karls-University of Tübingen
(5)
Technical University of Dresden
(6)
Konrad-Zuse-Zentrum für Informationstechnik

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 publicationGoogle Scholar
  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.Google Scholar
  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.Google Scholar

Copyright

© Birkenheuer 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.