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QM Cluster or QM/MM in Computational Enzymology: The Test Case of LigW-Decarboxylase
The catalytic mechanism of the decarboxylation of 5-carboxyvanillate by LigW producing vanillic acid has been studied by using QM cluster and hybrid QM/MM methodologies. In the QM cluster model, the environment of a small QM model is treated with a bulky potential while two QM/MM models studies incl...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Frontiers Media S.A.
2018
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6031855/ https://www.ncbi.nlm.nih.gov/pubmed/30003076 http://dx.doi.org/10.3389/fchem.2018.00249 |