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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Bibliografiske detaljer
Udgivet i: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
Sprog:Inglês
Udgivet: 2014
Fag:
Article
Online adgang: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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