The critical role of QM/MM X-ray refinement and accurate tautomer/protomer determination in structure-based drug design

Conventional protein:ligand crystallographic refinement uses stereochemistry restraints coupled with a rudimentary energy functional to ensure the correct geometry of the model of the macromolecule—along with any bound ligand(s)—within the context of the experimental, X-ray density. These methods ge...

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Detalles Bibliográficos
Autores principales: Borbulevych, Oleg Y., Martin, Roger I., Westerhoff, Lance M.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer International Publishing 2020
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8018927/
https://www.ncbi.nlm.nih.gov/pubmed/33108589
http://dx.doi.org/10.1007/s10822-020-00354-6

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8018927/
https://www.ncbi.nlm.nih.gov/pubmed/33108589
http://dx.doi.org/10.1007/s10822-020-00354-6

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