This article is part of the supplement: 6th German Conference on Chemoinformatics, GCC 2010

Open Access Oral presentation

Molecular simulation grid

Jens Krüger1*, Georg Birkenheuer2, Dirk Blunk3, Sebastian Breuers3, André Brinkmann2, Gregor Fels1, Sandra Gesing4, Richard Grunzke5, Oliver Kohlbacher4, Nico Kruber8, Ulrich Lang6, Lars Packschies6, Ralph Müller-Pfefferkorn5, Sonja Herres-Pawlis7, Patrick Schäfer8, Hans-Günther Schmalz3, Thomas Steinke8, Klaus-Dieter Warzecha6 and Martin Wewior6

Author Affiliations

1 Department of Chemistry, University of Paderborn, Germany

2 PC2, University of Paderborn, Germany

3 Department of Chemistry, University of Cologne, Germany

4 Bioinformatics Department, Eberhard-Karls-University of Tübingen, Germany

5 ZIH, Technical University of Dresden, Germany

6 RRZ, University of Cologne, Germany

7 Faculty of Chemistry, University of Dortmund, Germany

8 Zuse-Institut, Berlin, Germany

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Journal of Cheminformatics 2011, 3(Suppl 1):O17  doi:10.1186/1758-2946-3-S1-O17


The electronic version of this article is the complete one and can be found online at: http://www.jcheminf.com/content/3/S1/O17


Published:19 April 2011

© 2011 Krüger et al; licensee 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.

Oral presentation

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 webcite), 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. 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

    OpenURL