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How Effectively Can Adaptive Sampling Methods Capture Spontaneous Ligand Binding?

[Image: see text] Molecular dynamics (MD) simulations that capture the spontaneous binding of drugs and other ligands to their target proteins can reveal a great deal of useful information, but most drug-like ligands bind on time scales longer than those accessible to individual MD simulations. Adap...

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Detalles Bibliográficos
Autores principales: Betz, Robin M., Dror, Ron O.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2019
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6795214/
https://www.ncbi.nlm.nih.gov/pubmed/30645108
http://dx.doi.org/10.1021/acs.jctc.8b00913