A grid services cloud for molecular modelling workflows

Martin Koehler, Matthias Ruckenbauer, Ivan Janciak, Siegfried Benkner, Hans Lischka, Wilfried N. Gansterer

Research output: Contribution to journalArticlepeer-review

12 Scopus citations


Scientific workflows require seamless access to HPC applications, deployed on remote, globally distributed computing resources. Typically, scientific workflows are both compute- and data-intensive, and often require dynamic execution control mechanisms. We present a service-oriented infrastructure that addresses these challenges by seamlessly integrating grid computing technologies with a Cloud infrastructure to support the scheduling of dynamic scientific workflows. A case study implementing a complex scientific workflow for computing photodynamics of biologically relevant molecules, a simulation of the non-adiabatic dynamics of 2,4-pentadieneiminum-cation (Protonated Schiff Base 3 (PSB3)) solvated in Water, is realised via the presented infrastructure.

Original languageEnglish
Pages (from-to)176-195
Number of pages20
JournalInternational Journal of Web and Grid Services
Issue number2
StatePublished - Jun 2010


  • Cloud computing
  • Computational molecular modeling
  • Grid
  • Scientific workflow
  • Service-oriented architecture
  • Web services


Dive into the research topics of 'A grid services cloud for molecular modelling workflows'. Together they form a unique fingerprint.

Cite this