Chapter 13 Facilitating e-Science Discovery Using Scientific Workflows on the Grid Jianwu Wang, Prakashan Korambath, Seonah Kim, Scott Johnson, Kejian Jin, Daniel Crawl, Ilkay Altintas, Shava Smallen, Bill Labate, and Kendall N. Houk 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, pipe- lined, efficient, extensible, stable, and easy-to-use. 13.1 Introduction “e-Science is about global collaboration in key areas of science and the next genera- tion of infrastructure that will enable it.”1 Grid computing “coordinates resources that are not subject to centralized control by using standard, open, general-purpose 1 John Taylor, Director General of Research Councils, Office of Science and Technology, UK. J. Wang (*), D. Crawl, I. Altintas, and S. Smallen San Diego Supercomputer Center, UCSD, 9500 Gilman Drive, MC 0505, La Jolla, CA 92093, USA e-mail:
[email protected] P. Korambath, K.