A Kepler Workflow Tool for Reproducible AMBER GPU Molecular Dynamics

With the drive toward high throughput molecular dynamics (MD) simulations involving ever-greater numbers of simulation replicates run for longer, biologically relevant timescales (microseconds), the need for improved computational methods that facilitate fully automated MD workflows gains more impor...

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Detalles Bibliográficos
Publicado en:Biophys J
Main Authors: Purawat, Shweta, Ieong, Pek U, Malmstrom, Robert D., Chan, Garrett J., Yeung, Alan K., Walker, Ross C., Altintas, Ilkay, Amaro, Rommie E.
Formato: Artigo
Idioma:Inglês
Publicado: The Biophysical Society 2017
Assuntos:
Computational Tool
Acceso en liña:https://ncbi.nlm.nih.gov/pmc/articles/PMC5479118/
https://ncbi.nlm.nih.gov/pubmed/28636905
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1016/j.bpj.2017.04.055
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