Progress towards automated Kepler scientific workflows for computer-aided drug discovery and molecular simulations

We describe the development of automated workflows that support computed-aided drug discovery (CADD) and molecular dynamics (MD) simulations and are included as part of the National Biomedical Computational Resource (NBCR). The main workflow components include: file-management tasks, ligand force fi...

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Bibliographic Details
Published in:Procedia Comput Sci
Main Authors: Ieong, Pek U., Sørensen, Jesper, Vemu, Prasantha L., Wong, Celia W., Demir, Özlem, Williams, Nadya P., Wang, Jianwu, Crawl, Daniel, Swift, Robert V., Malmstrom, Robert D., Altintas, Ilkay, Amaro, Rommie E.
Format: Artigo
Language:Inglês
Published: 2014
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Article
Online Access:https://ncbi.nlm.nih.gov/pmc/articles/PMC5796787/
https://ncbi.nlm.nih.gov/pubmed/29399238
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1016/j.procs.2014.05.159
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