A grid services cloud for molecular modelling workflows

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.