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On identifying collective displacements in apo-proteins that reveal eventual binding pathways
Binding of small molecules to proteins often involves large conformational changes in the latter, which open up pathways to the binding site. Observing and pinpointing these rare events in large scale, all-atom, computations of specific protein-ligand complexes, is expensive and to a great extent se...
| 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/PMC6333327/ https://www.ncbi.nlm.nih.gov/pubmed/30645590 http://dx.doi.org/10.1371/journal.pcbi.1006665 |