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The Free Energy Landscape of Small Molecule Unbinding
The spontaneous dissociation of six small ligands from the active site of FKBP (the FK506 binding protein) is investigated by explicit water molecular dynamics simulations and network analysis. The ligands have between four (dimethylsulphoxide) and eleven (5-diethylamino-2-pentanone) non-hydrogen at...
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| Main Authors: | , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
Public Library of Science
2011
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3033371/ https://ncbi.nlm.nih.gov/pubmed/21390201 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1371/journal.pcbi.1002002 |
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