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  • Oral presentation
  • Open Access

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

  • 1Email author,
  • 2,
  • 1,
  • 1,
  • 2,
  • 3,
  • 2,
  • 6,
  • 5,
  • 4,
  • 6,
  • 6,
  • 1,
  • 1,
  • 5,
  • 7,
  • 5,
  • 7,
  • 1 and
  • 6
Journal of Cheminformatics20135 (Suppl 1) :O3

https://doi.org/10.1186/1758-2946-5-S1-O3

  • Published:

Keywords

  • Molecular Dynamics
  • Open Source
  • Quantum Chemistry
  • Powerful Computing
  • Scientific Theory

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.

Authors’ 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

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 816927Google Scholar

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