Large scale relative protein ligand binding affinities using non-equilibrium alchemy

Ligand binding affinity calculations based on molecular dynamics (MD) simulations and non-physical (alchemical) thermodynamic cycles have shown great promise for structure-based drug design. However, their broad uptake and impact is held back by the notoriously complex setup of the calculations. Onl...

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Detalles Bibliográficos
Autores principales: Gapsys, Vytautas, Pérez-Benito, Laura, Aldeghi, Matteo, Seeliger, Daniel, van Vlijmen, Herman, Tresadern, Gary, de Groot, Bert L.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2019
Materias:
Chemistry
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8145179/
https://www.ncbi.nlm.nih.gov/pubmed/34084371
http://dx.doi.org/10.1039/c9sc03754c

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8145179/
https://www.ncbi.nlm.nih.gov/pubmed/34084371
http://dx.doi.org/10.1039/c9sc03754c

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