Exploring Ligand Stability in Protein Crystal Structures Using Binding Pose Metadynamics

[Image: see text] Identification of correct protein–ligand binding poses is important in structure-based drug design and crucial for the evaluation of protein–ligand binding affinity. Protein–ligand coordinates are commonly obtained from crystallography experiments that provide a static model of an...

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Detalles Bibliográficos
Autores principales: Fusani, Lucia, Palmer, David S., Somers, Don O., Wall, Ian D.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2020
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7145342/
https://www.ncbi.nlm.nih.gov/pubmed/31910338
http://dx.doi.org/10.1021/acs.jcim.9b00843

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7145342/
https://www.ncbi.nlm.nih.gov/pubmed/31910338
http://dx.doi.org/10.1021/acs.jcim.9b00843

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