A grid services cloud for molecular modelling workflows
by Martin Koehler, Matthias Ruckenbauer, Ivan Janciak, Siegfried Benkner, Hans Lischka, Wilfried N. Gansterer
International Journal of Web and Grid Services (IJWGS), Vol. 6, No. 2, 2010

Abstract: 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.

Online publication date: Wed, 30-Jun-2010

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