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Dynamical network of residue–residue contacts reveals coupled allosteric effects in recognition, catalysis, and mutation
Detailed understanding of how conformational dynamics orchestrates function in allosteric regulation of recognition and catalysis remains ambiguous. Here, we simulate CypA using multiple-microsecond-long atomistic molecular dynamics in explicit solvent and carry out NMR experiments. We analyze a lar...
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| Publicado en: | Proc Natl Acad Sci U S A |
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| Main Authors: | , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado: |
National Academy of Sciences
2016
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| Assuntos: | |
| Acceso en liña: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4855540/ https://ncbi.nlm.nih.gov/pubmed/27071107 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1073/pnas.1523573113 |
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