Email updates

Keep up to date with the latest news and content from Journal of Cheminformatics and Chemistry Central.

This article is part of the supplement: 8th German Conference on Chemoinformatics: 26 CIC-Workshop

Open Access Oral presentation

The MoSGrid - e-science gateway: molecular simulations in a distributed computing environment

Lars Packschies1*, Georg Birkenheuer2, Dirk Blunk1, Sebastian Breuers1, André Brinkmann2, Ines dos Santos Vieira3, Gregor Fels2, Sandra Gesing6, Richard Grunzke5, Sonja Herres-Pawlis4, Oliver Kohlbacher6, Jens Krüger6, Martin Kruse1, Ulrich Lang1, Ralph Müller-Pfefferkorn5, Patrick Schäfer7, Tobias Schlemmer5, Thomas Steinke7, Klaus-Dieter Warzecha1 and Andreas Zink6

Author Affiliations

1 Universität zu Köln, 50923 Köln, Germany

2 Universität Paderborn, 33098 Paderborn, Germany

3 Technische Universität Dortmund, 44221 Dortmund, Germany

4 Ludwig-Maximilians-Universität München, 81377 München, Germany

5 Technische Universität Dresden, 01069 Dresden, Germany

6 Eberhard Karls Universität Tübingen, 72074 Tübingen, Germany

7 Zuse Institut Berlin, 14195 Berlin, Germany

For all author emails, please log on.

Journal of Cheminformatics 2013, 5(Suppl 1):O3  doi:10.1186/1758-2946-5-S1-O3


The electronic version of this article is the complete one and can be found online at: http://www.jcheminf.com/content/5/S1/O3


Published:22 March 2013

© 2013 Packschies 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

Modern tools for computational chemistry allow the calculation of a wide range of properties of all sorts of molecules applying various levels of theory. But to perform convincing and significant calculations with these tools not only requires insight into the scientific theory itself, but also knowledge and experience on how to operate the simulation tools.

In addition to the general challenge of gaining access to a powerful computing environment, very often a high level of technical competence is necessary to set up and run calculations efficiently. These prerequisites often hamper scientists to routinely use computational tools to support or confirm their perceptions.

To overcome some of these problems, the MoSGrid consortium develops an open source e-science portal for grid based environments with respect to computational chemistry. At present residing in the German Grid Initiative (D-Grid), MoSGrid enables users to set up, run and evaluate calculations using tools from the domains of Quantum Chemistry, Molecular Dynamics and Docking [1].

This talk underlines the basic motivation, layout, development, properties and available tools of MoSGrid as well as the procedure of gaining access to the grid environment.

References

  1. Gesing S, Kacsuk P, Kozlovszky M, Birkenheuer G, Blunk D, Breuers S, Brinkmann A, Fels G, Grunzke R, Herres-Pawlis S, Krüger J, Packschies L, Müller-Pfefferkorn R, Schäfer P, Steinke T, Szikszay Fabri A, Warzecha KD, Wewior M, Kohlbacher O: A Science Gateway for Molecular Simulations.

    EGI User Forum 2011.

    Book of Abstracts, pp. 94, ISBN 978 90 816927

    OpenURL