Pre-Exascale Computing of Protein–Ligand Binding Free Energies with Open Source Software for Drug Design

[Image: see text] Nowadays, drug design projects benefit from highly accurate protein–ligand binding free energy predictions based on molecular dynamics simulations. While such calculations have been computationally expensive in the past, we now demonstrate that workflows built on open source softwa...

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Detalles Bibliográficos
Autores principales: Gapsys, Vytautas, Hahn, David F., Tresadern, Gary, Mobley, David L., Rampp, Markus, de Groot, Bert L.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8924919/
https://www.ncbi.nlm.nih.gov/pubmed/35191702
http://dx.doi.org/10.1021/acs.jcim.1c01445

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