TY - JOUR
T1 - A grid services cloud for molecular modelling workflows
AU - Koehler, Martin
AU - Ruckenbauer, Matthias
AU - Janciak, Ivan
AU - Benkner, Siegfried
AU - Lischka, Hans
AU - Gansterer, Wilfried N.
PY - 2010/6
Y1 - 2010/6
N2 - 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.
AB - 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.
KW - Cloud computing
KW - Computational molecular modeling
KW - Grid
KW - Scientific workflow
KW - Service-oriented architecture
KW - Web services
UR - http://www.scopus.com/inward/record.url?scp=77954446819&partnerID=8YFLogxK
U2 - 10.1504/IJWGS.2010.033791
DO - 10.1504/IJWGS.2010.033791
M3 - Article
AN - SCOPUS:77954446819
SN - 1741-1106
VL - 6
SP - 176
EP - 195
JO - International Journal of Web and Grid Services
JF - International Journal of Web and Grid Services
IS - 2
ER -