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Kinetics of protein–ligand unbinding: Predicting pathways, rates, and rate-limiting steps
The ability to predict the mechanisms and the associated rate constants of protein–ligand unbinding is of great practical importance in drug design. In this work we demonstrate how a recently introduced metadynamics-based approach allows exploration of the unbinding pathways, estimation of the rates...
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| Publicado en: | Proc Natl Acad Sci U S A |
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| Autores principales: | , , , |
| Formato: | Artigo |
| Lenguaje: | Inglês |
| Publicado: |
National Academy of Sciences
2015
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| Materias: | |
| Acceso en línea: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4321287/ https://ncbi.nlm.nih.gov/pubmed/25605901 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1073/pnas.1424461112 |
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