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GROMACS in the Cloud: A Global Supercomputer to Speed Up Alchemical Drug Design
[Image: see text] We assess costs and efficiency of state-of-the-art high-performance cloud computing and compare the results to traditional on-premises compute clusters. Our use case is atomistic simulations carried out with the GROMACS molecular dynamics (MD) toolkit with a particular focus on alc...
| Autores principales: | , , , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2022
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9006219/ https://www.ncbi.nlm.nih.gov/pubmed/35353508 http://dx.doi.org/10.1021/acs.jcim.2c00044 |