2001/11/17 by Rajkumar Buyya, Buyya, Rajkumar, Kim Branson +6
Computer Science · Decision Sciences · #Cloud Computing and Resource Management #Distributed #Distributed and Parallel Computing Systems #FOS: Computer and information sciences #J.3 #Parallel #Scientific Computing and Data Management #and Cluster Computing (cs.DC) #cs.DC
paper · pdf · doi:10.48550/arxiv.cs/0111047
arxiv created 2001/11/17 · openalex publication_date 2001/11/17 · arxiv updated 2009/11/30 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
Computational Grids are emerging as a popular paradigm for solving large-scale compute and data intensive problems in science, engineering, and commerce. However, application composition, resource management and scheduling in these environments is a complex undertaking. In this paper, we illustrate the creation of a virtual laboratory environment by leveraging existing Grid technologies to enable molecular modeling for drug design on distributed resources. It involves screening millions of molecules of chemical compounds against a protein target, chemical database (CDB) to identify those with potential use for drug design. We have grid-enabled the molecular docking process by composing it as a parameter sweep application using the Nimrod-G tools. We then developed new tools for remote access to molecules in CDB small molecule database. The Nimrod-G resource broker along with molecule CDB data broker is used for scheduling and on-demand processing of jobs on distributed grid resources. The results demonstrate the ease of use and suitability of the Nimrod-G and virtual laboratory tools.