Predicting protein–ligand binding affinity and correcting crystal structures with quantum mechanical calculations: lactate dehydrogenase A

Accurately computing the geometry and energy of host–guest and protein–ligand interactions requires a physically accurate description of the forces in action. Quantum mechanics can provide this accuracy but the calculations can require a prohibitive quantity of computational resources. The size of t...

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Detalles Bibliográficos
Autores principales: Lukac, Iva, Abdelhakim, Hend, Ward, Richard A., St-Gallay, Stephen A., Madden, Judith C., Leach, Andrew G.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Royal Society of Chemistry 2019
Materias:
Chemistry
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6388092/
https://www.ncbi.nlm.nih.gov/pubmed/30881647
http://dx.doi.org/10.1039/c8sc04564j

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