A workflow management and grid computing approach to molecular simulation-based bio/nano experiments

  • Authors:
  • Karpjoo Jeong;Dongwook Kim;Moon Hae Kim;Suntae Hwang;Seunho Jung;Youngho Lim;Sangsan Lee

  • Affiliations:
  • College of Information and Communication, Konkuk University, Seoul, Korea;College of Information and Communication, Konkuk University, Seoul, Korea;College of Information and Communication, Konkuk University, Seoul, Korea;Department of Computer Science, Kookmin University, Seoul, Korea;Department of Microbial Engineering, Konkuk University, Seoul, Korea;Department of Applied Biology & Chemistry, Konkuk University, Seoul, Korea;Supercomputing Center, Korea Institute of Science and Technology Information, Daejon, Korea

  • Venue:
  • ICCS'03 Proceedings of the 2003 international conference on Computational science
  • Year:
  • 2003

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Abstract

In this paper, we propose an approach to molecular simulation-based experiments which combines workflow management and grid computing techniques to address both the computing issue due to the challenging computation requirement from molecular simulation and the management issue due to distributed, heterogeneous computing platforms. We present a workflow management system customized for such experiments and explain how this workflow system can be integrated with computational grids.