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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書誌詳細
出版年:Procedia Comput Sci
主要な著者: 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.
フォーマット: Artigo
言語:Inglês
出版事項: 2014
主題:
Article
オンライン･アクセス: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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