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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Publicado en:Procedia Comput Sci
Autores principales: 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.
Formato: Artigo
Lenguaje:Inglês
Publicado: 2014
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Article
Acceso en línea: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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