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QM/MM Simulation on P450 BM3 Enzyme Catalysis Mechanism
Using a structure generated by induced fit modeling of the protein-ligand complex, the reaction path for hydrogen atom abstraction in P450 BM3 is studied by means of mixed QM/MM methods to determine the structures and energetics along the reaction path. The IFD structure is suitable for hydrogen ato...
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| Main Authors: | , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2009
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC2757081/ https://ncbi.nlm.nih.gov/pubmed/20046929 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct900040n |
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