Progress towards Automated Kepler Scientific Workflows for Computer-aided Drug Discovery and Molecular Simulations

Pek U. Ieong, Jesper Sørensen, Prasantha L. Vemu, Celia W. Wong, Özlem Demir, Nadya P. Williams, Jianwu Wang, Daniel Crawl, Robert V. Swift, Robert D. Malmstrom, Ilkay Altintas, Rommie E. Amaro. Progress towards Automated Kepler Scientific Workflows for Computer-aided Drug Discovery and Molecular Simulations. In David Abramson, Michael Lees, Valeria V. Krzhizhanovskaya, Jack Dongarra, Peter M. A. Sloot, editors, Proceedings of the International Conference on Computational Science, ICCS 2014, Cairns, Queensland, Australia, 10-12 June, 2014. Volume 29 of Procedia Computer Science, pages 1745-1755, Elsevier, 2014. [doi]

Abstract

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