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Funnel metadynamics as accurate binding free-energy method
A detailed description of the events ruling ligand/protein interaction and an accurate estimation of the drug affinity to its target is of great help in speeding drug discovery strategies. We have developed a metadynamics-based approach, named funnel metadynamics, that allows the ligand to enhance t...
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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/PMC3631651/ https://ncbi.nlm.nih.gov/pubmed/23553839 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1073/pnas.1303186110 |
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