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Middle-way flexible docking: Pose prediction using mixed-resolution Monte Carlo in estrogen receptor α
There is a vast gulf between the two primary strategies for simulating protein-ligand interactions. Docking methods significantly limit or eliminate protein flexibility to gain great speed at the price of uncontrolled inaccuracy, whereas fully flexible atomistic molecular dynamics simulations are ex...
| Autores principales: | , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Public Library of Science
2019
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6478315/ https://www.ncbi.nlm.nih.gov/pubmed/31013302 http://dx.doi.org/10.1371/journal.pone.0215694 |