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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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| Udgivet i: | Procedia Comput Sci |
|---|---|
| Main Authors: | , , , , , , , , , , , |
| Format: | Artigo |
| Sprog: | Inglês |
| Udgivet: |
2014
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| Fag: | |
| 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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