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Transition-State Vibrational Analysis and Isotope Effects for COMT-Catalyzed Methyl Transfer
[Image: see text] Isotopic partition-function ratios (IPFRs) computed for transition structures (TSs) of the methyl-transfer reaction catalyzed by catechol O-methyltransferase and modeled by hybrid QM/MM methods are analyzed. The ability of smaller Hessians to reproduce trends in α-(3)H(3) and (14)C...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical
Society
2020
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7498148/ https://www.ncbi.nlm.nih.gov/pubmed/32812761 http://dx.doi.org/10.1021/jacs.0c07344 |