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Quality over quantity: Sampling high probability rare events with the weighted ensemble algorithm
The prediction of (un)binding rates and free energies is of great significance to the drug design process. Although many enhanced sampling algorithms and approaches have been developed, there is not yet a reliable workflow to predict these quantities. Previously we have shown that free energies and...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
2023
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10164457/ https://www.ncbi.nlm.nih.gov/pubmed/36510846 http://dx.doi.org/10.1002/jcc.27054 |