QM Cluster or QM/MM in Computational Enzymology: The Test Case of LigW-Decarboxylase

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...

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Bibliographic Details
Main Authors: Mario Prejanò, Tiziana Marino, Nino Russo
Format: Article
Language:English
Published: Frontiers Media S.A. 2018-06-01
Series:Frontiers in Chemistry
Subjects:
QM
QM/MM
decarboxylation
enzymatic catalysis
reaction mechanism
LigW
Online Access:https://www.frontiersin.org/article/10.3389/fchem.2018.00249/full

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