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...

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Detalles Bibliográficos
Autores principales: Kutzner, Carsten, Kniep, Christian, Cherian, Austin, Nordstrom, Ludvig, Grubmüller, Helmut, de Groot, Bert L., Gapsys, Vytautas
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
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

Internet

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

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