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Fundamental Insights into Proton-Coupled Electron Transfer in Soybean Lipoxygenase from Quantum Mechanical/Molecular Mechanical Free Energy Simulations

The proton-coupled electron transfer (PCET) reaction catalyzed by soybean lipoxygenase has served as a prototype for understanding hydrogen tunneling in enzymes. Herein this PCET reaction is studied with mixed quantum mechanical/molecular mechanical (QM/MM) free energy simulations. The free energy s...

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Detalhes bibliográficos
Publicado no:J Am Chem Soc
Main Authors: Li, Pengfei, Soudackov, Alexander V., Hammes-Schiffer, Sharon
Formato: Artigo
Idioma:Inglês
Publicado em: 2018
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC5849423/
https://ncbi.nlm.nih.gov/pubmed/29392938
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/jacs.7b13642
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