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Fundamental Reaction Mechanism and Free Energy Profile for (−)-Cocaine Hydrolysis Catalyzed by Cocaine Esterase
Fundamental reaction mechanism of cocaine esterase (CocE)-catalyzed hydrolysis of (−)-cocaine and the corresponding free energy profile have been studied by performing pseudobond first-principle quantum mechanical/molecular mechanical (QM/MM)-free energy (FE) calculations. Based on the QM/MM-FE resu...
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| Autores principales: | , , |
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| Formato: | Artigo |
| Lenguaje: | Inglês |
| Publicado: |
2009
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| Materias: | |
| Acceso en línea: | https://ncbi.nlm.nih.gov/pmc/articles/PMC2738781/ https://ncbi.nlm.nih.gov/pubmed/19642701 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ja903990p |
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