Development and Benchmarking of Open Force Field 2.0.0: The Sage Small Molecule Force Field

[Image: see text] We introduce the Open Force Field (OpenFF) 2.0.0 small molecule force field for drug-like molecules, code-named Sage, which builds upon our previous iteration, Parsley. OpenFF force fields are based on direct chemical perception, which generalizes easily to highly diverse sets of c...

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Detalles Bibliográficos
Autores principales: Boothroyd, Simon, Behara, Pavan Kumar, Madin, Owen C., Hahn, David F., Jang, Hyesu, Gapsys, Vytautas, Wagner, Jeffrey R., Horton, Joshua T., Dotson, David L., Thompson, Matthew W., Maat, Jessica, Gokey, Trevor, Wang, Lee-Ping, Cole, Daniel J., Gilson, Michael K., Chodera, John D., Bayly, Christopher I., Shirts, Michael R., Mobley, David L.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10269353/
https://www.ncbi.nlm.nih.gov/pubmed/37167319
http://dx.doi.org/10.1021/acs.jctc.3c00039

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10269353/
https://www.ncbi.nlm.nih.gov/pubmed/37167319
http://dx.doi.org/10.1021/acs.jctc.3c00039

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