Influence of water and enzyme SpnF on the dynamics and energetics of the ambimodal [6+4]/[4+2] cycloaddition

SpnF is the first monofunctional Diels–Alder/[6+4]-ase that catalyzes a reaction leading to both Diels–Alder and [6+4] adducts through a single transition state. The environment-perturbed transition-state sampling method has been developed to calculate free energies, kinetic isotope effects, and qua...

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Detalhes bibliográficos
Publicado no:Proc Natl Acad Sci U S A
Main Authors: Yang, Zhongyue, Yang, Song, Yu, Peiyuan, Li, Yanwei, Doubleday, Charles, Park, Jiyong, Patel, Ashay, Jeon, Byung-sun, Russell, William K., Liu, Hung-wen, Russell, David H., Houk, Kendall N.
Formato: Artigo
Idioma:Inglês
Publicado em: National Academy of Sciences 2018
Assuntos:
PNAS Plus
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC5798381/
https://ncbi.nlm.nih.gov/pubmed/29348209
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1073/pnas.1719368115
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