Paper Citing NAMD - Abstract
Zasada, S. J.; Coveney, P. V.
Computational Biomedicine: The Role of Workflow Tools
ICCS 2010 - INTERNATIONAL CONFERENCE ON COMPUTATIONAL SCIENCE, PROCEEDINGS, 1:2747-2755, 2010
Distributed and high performance computing are increasingly finding a role in medical research and ultimately simulation using high performance and distributed computing is likely to be used to support routine clinical decision making. To be useable by life and medical scientists, and eventually by clinicians, suitable tools must be constructed which hide much of the complexity of the simulation chain, from data acquisition to simulation to analysis. Many such tools, which automate a workflow of simulation steps, have been extensively developed in recent years. In this paper we analyse the needs of computational biomedicine projects to uncover the key, generic requirements they have from a workflow system. We also look at several of the most popular workflow systems to see whether they meet the general requirements. We conclude by describing the workflow and simulation environment that we have deployed for use of Virtual Physiological Human Initiative researchers, as part of the VPH Toolkit. (C) 2010 Published by Elsevier Ltd.
