Facilitating e-Science Discovery Using Scientific Workflows on the Grid

Abstract

e-Science has been greatly enhanced from the developing capability and usability of cyberinfrastructure. This chapter explains how scientific workflow systems can facilitate e-Science discovery in Grid environments by providing features including scientific process automation, resource consolidation, parallelism, provenance tracking, fault tolerance, and workflow reuse. We first overview the core services to support e-Science discovery. To demonstrate how these services can be seamlessly assembled, an open source scientific workflow system, called Kepler, is integrated into the University of California Grid. This architecture is being applied to a computational enzyme design process, which is a formidable and collaborative problem in computational chemistry that challenges our knowledge of protein chemistry. Our implementation and experiments validate how the Kepler workflow system can make the scientific computation process automated, pipelined, efficient, extensible, stable, and easy-to-use.