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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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Detalles Bibliográficos
Publicado en:Proc Natl Acad Sci U S A
Main Authors: Doshi, Urmi, Holliday, Michael J., Eisenmesser, Elan Z., Hamelberg, Donald
Formato: Artigo
Idioma:Inglês
Publicado: National Academy of Sciences 2016
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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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