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Successful application of the DBLOC method to the hydroxylation of camphor by cytochrome p450
The activation barrier for the hydroxylation of camphor by cytochrome P450 was computed using a mixed quantum mechanics/molecular mechanics (QM/MM) model of the full protein‐ligand system and a fully QM calculation using a cluster model of the active site at the B3LYP/LACVP*/LACV3P** level of theory...
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| Published in: | Protein Sci |
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| Main Authors: | , , |
| Format: | Artigo |
| Language: | Inglês |
| Published: |
John Wiley and Sons Inc.
2015
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| Subjects: | |
| Online Access: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4815313/ https://ncbi.nlm.nih.gov/pubmed/26441133 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/pro.2819 |
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