The MoSGrid Science Gateway – A Complete Solution for Molecular Simulations
Journal of Chemical Theory and Computation2014Vol. 10(6), pp. 2232–2245
Citations Over TimeTop 1% of 2014 papers
Jens Krüger, Richard Grunzke, Sandra Gesing, Sebastian Breuers, André Brinkmann, Luis de la Garza, Oliver Kohlbacher, Martin Kruse, Wolfgang E. Nagel, Lars Packschies, R. Müller-Pfefferkorn, Patrick Schäfer, Charlotta Schärfe, Thomas Steinke, Tobias Schlemmer, Klaus Dieter Warzecha, Andreas Zink, Sonja Herres‐Pawlis
Abstract
The MoSGrid portal offers an approach to carry out high-quality molecular simulations on distributed compute infrastructures to scientists with all kinds of background and experience levels. A user-friendly Web interface guarantees the ease-of-use of modern chemical simulation applications well established in the field. The usage of well-defined workflows annotated with metadata largely improves the reproducibility of simulations in the sense of good lab practice. The MoSGrid science gateway supports applications in the domains quantum chemistry (QC), molecular dynamics (MD), and docking. This paper presents the open-source MoSGrid architecture as well as lessons learned from its design.
Related Papers
- → A roadmap for using NSF cyberinfrastructure with InCommon(2011)24 cited
- → Cyberinfrastructure, Cloud Computing, Science Gateways, Visualization, and Cyberinfrastructure Ease of Use(2017)7 cited
- → Democratizing Science Through Advanced Cyberinfrastructure(2022)7 cited
- → Cyberinfrastructure, Cloud Computing, Science Gateways, Visualization, and Cyberinfrastructure Ease of Use(2018)6 cited
- A Study on Analyzing the Status and Demand of Cyberinfrastructure in Korea(2009)