Title: A grid services cloud for molecular modelling workflows

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

Addresses: University of Vienna, Department of Scientific Computing, Nordbergstrasse 15/C/3, 1090 Vienna, Austria. ' University of Vienna, Institute for Theoretical Chemistry, Währingerstr 17, 1090 Vienna, Austria. ' University of Vienna, Department of Scientific Computing, Nordbergstrasse 15/C/3, 1090 Vienna, Austria. ' University of Vienna, Department of Scientific Computing, Nordbergstrasse 15/C/3, 1090 Vienna, Austria. ' University of Vienna, Institute for Theoretical Chemistry, Währingerstr 17, 1090 Vienna, Austria. ' University of Vienna, Research Lab Computational Technologies and Applications, Lenaugasse 2/8, 1080 Vienna, Austria

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.

Keywords: scientific workflows; cloud computing; service-oriented architecture; SOA; computational molecular modelling; web services; grid computing; photodynamics; simulation; non-adiabatic dynamics.

DOI: 10.1504/IJWGS.2010.033791

International Journal of Web and Grid Services, 2010 Vol.6 No.2, pp.176 - 195

Available online: 30 Jun 2010 *

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