A grid services cloud for molecular modelling workflows. (1st July 2010)

• Record Type: Journal Article
• Authors: Koehler, Martin; Ruckenbauer, Matthias; Janciak, Ivan; Benkner, Siegfried; Lischka, Hans; Gansterer, Wilfried
• Is Part Of: International journal of web and grid services. Volume 6:Number 2(2010)
• Page Start: 176
• Page End: 195
• Publication Date: 2010-07-01
• Subjects: scientific workflows -- cloud computing -- service-oriented architecture -- SOA -- computational molecular modelling -- web services -- grid computing -- photodynamics -- simulation -- non-adiabatic dynamics; Web services -- Periodicals; Computational grids (Computer systems) -- Periodicals; 006.78
• Languages: English
• ISSNs: 1741-1106

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.