A Theoretical Study of the Benzoylformate Decarboxylase Reaction Mechanism

A Theoretical Study of the Benzoylformate Decarboxylase Reaction Mechanism

Density functional theory calculations are used to investigate the detailed reaction mechanism of benzoylformate decarboxylase, a thiamin diphosphate (ThDP)-dependent enzyme that catalyzes the nonoxidative decarboxylation of benzoylformate yielding benzaldehyde and carbon dioxide. A large model of t...

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Bibliographic Details
Main Authors: Ferran Planas, Xiang Sheng, Michael J. McLeish, Fahmi Himo
Format: Article
Language:English
Published: Frontiers Media S.A. 2018-06-01
Series:Frontiers in Chemistry
Subjects:
enzyme mechanism
computational chemistry
active site model
benzoylformate decarboxylase
transition state
catalytic mechanism
Online Access:https://www.frontiersin.org/article/10.3389/fchem.2018.00205/full

Internet

https://www.frontiersin.org/article/10.3389/fchem.2018.00205/full

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