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Solvent fluctuations in hydrophobic cavity–ligand binding kinetics
Water plays a crucial part in virtually all protein–ligand binding processes in and out of equilibrium. Here, we investigate the role of water in the binding kinetics of a ligand to a prototypical hydrophobic pocket by explicit-water molecular dynamics (MD) simulations and implicit diffusional appro...
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| Autores principales: | , , , , |
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| Formato: | Artigo |
| Lenguaje: | Inglês |
| Publicado: |
National Academy of Sciences
2013
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| Materias: | |
| Acceso en línea: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3557044/ https://ncbi.nlm.nih.gov/pubmed/23297241 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1073/pnas.1221231110 |
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