Open Force Field BespokeFit: Automating Bespoke Torsion Parametrization at Scale

[Image: see text] The development of accurate transferable force fields is key to realizing the full potential of atomistic modeling in the study of biological processes such as protein–ligand binding for drug discovery. State-of-the-art transferable force fields, such as those produced by the Open...

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Detalles Bibliográficos
Autores principales: Horton, Joshua T., Boothroyd, Simon, Wagner, Jeffrey, Mitchell, Joshua A., Gokey, Trevor, Dotson, David L., Behara, Pavan Kumar, Ramaswamy, Venkata Krishnan, Mackey, Mark, Chodera, John D., Anwar, Jamshed, Mobley, David L., Cole, Daniel J.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9709916/
https://www.ncbi.nlm.nih.gov/pubmed/36351167
http://dx.doi.org/10.1021/acs.jcim.2c01153

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9709916/
https://www.ncbi.nlm.nih.gov/pubmed/36351167
http://dx.doi.org/10.1021/acs.jcim.2c01153

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