MovableType Software for Fast Free Energy-Based Virtual Screening: Protocol Development, Deployment, Validation, and Assessment

[Image: see text] For decades, the complicated energy surfaces found in macromolecular protein:ligand structures, which require large amounts of computational time and resources for energy state sampling, have been an inherent obstacle to fast, routine free energy estimation in industrial drug disco...

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Detalles Bibliográficos
Autores principales: Zheng, Zheng, Borbulevych, Oleg Y., Liu, Hao, Deng, Jianpeng, Martin, Roger I., Westerhoff, Lance M.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2020
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7781189/
https://www.ncbi.nlm.nih.gov/pubmed/32791826
http://dx.doi.org/10.1021/acs.jcim.0c00618

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7781189/
https://www.ncbi.nlm.nih.gov/pubmed/32791826
http://dx.doi.org/10.1021/acs.jcim.0c00618

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