The MoSGrid science gateway - A complete solution for molecular simulations

Research output: Contribution to journalResearch articleContributedpeer-review



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.


Original languageEnglish
Pages (from-to)2232-2245
Number of pages14
JournalJournal of Chemical Theory and Computation
Issue number6
Publication statusPublished - 10 Jun 2014

External IDs

Scopus 84902150750


Research priority areas of TU Dresden


  • MoSGrid, Science, molecular, simulation