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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...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American
Chemical Society
2019
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| 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 |