Volume 5 Supplement 1

8th German Conference on Chemoinformatics: 26 CIC-Workshop

Open Access

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

  • Lars Packschies1Email author,
  • 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
Journal of Cheminformatics20135(Suppl 1):O3


Published: 22 March 2013


Molecular DynamicsOpen SourceQuantum ChemistryPowerful ComputingScientific 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

Universität zu Köln, Köln, Germany
Universität Paderborn, Paderborn, Germany
Technische Universität Dortmund, Dortmund, Germany
Ludwig-Maximilians-Universität München, München, Germany
Technische Universität Dresden, Dresden, Germany
Eberhard Karls Universität Tübingen, Tübingen, Germany
Zuse Institut Berlin, Berlin, Germany


  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


© Packschies et al.; licensee BioMed Central Ltd. 2013

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.