QM/MM study of the stereospecific proton exchange of glutathiohydroxyacetone by glyoxalase I

QM/MM study of the stereospecific proton exchange of glutathiohydroxyacetone by glyoxalase I

We have performed quantum mechanics (QM), molecular mechanics (MM) and hybrid QM/MM calculations to study the stereospecific proton exchange of glutathiohydroxyacetone (HOC-SG) by glyoxalase I (GlxI). We did the QM/MM calculations with a large QM system (246 atoms) to investigate the proton-exchange...

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Bibliographic Details
Main Authors: Sonia Jafari, Ulf Ryde, Mehdi Irani
Format: Article
Language:English
Published: Elsevier 2019-01-01
Series:Results in Chemistry
Subjects:
Glyoxalase I
Enantioselectivity
Reaction mechanism
QM/MM
Free energy perturbation
DFT
Online Access:http://www.sciencedirect.com/science/article/pii/S2211715619300116

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http://www.sciencedirect.com/science/article/pii/S2211715619300116

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