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Insight into the Phosphodiesterase Mechanism from Combined QM/MM Free Energy Simulations
Molecular dynamics simulations employing a combined quantum mechanical and molecular mechanical potential have been carried out to elucidate the reaction mechanism of the hydrolysis of a cyclic nucleotide cAMP substrate by phosphodiesterase 4B (PDE4B). PDE4B is a member of the PDE superfamily of enz...
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| Main Authors: | , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2011
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3128672/ https://ncbi.nlm.nih.gov/pubmed/21595828 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1111/j.1742-4658.2011.08187.x |
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