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...

Descrizione completa

Salvato in:
Dettagli Bibliografici
Pubblicato in:Procedia Comput Sci
Autori principali: 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.
Natura: Artigo
Lingua:Inglês
Pubblicazione: 2014
Soggetti:
Article
Accesso online: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
Tags: Aggiungi Tag
Nessun Tag, puoi essere il primo ad aggiungerne! !

Documenti analoghi