Status report on the quantum chemical cluster approach for modeling enzyme reactions

The cluster approach is a very valuable technique for elucidating reaction mechanisms of enzymes. Here, the authors discuss the current status of this methodology, highlighting its strengths and weaknesses, and argue that it should be the method of choice for investigating enzymatic reaction mechani...

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Bibliographic Details
Published in:Communications chemistry 2022-03, Vol.5 (1), p.29-29, Article 29
Main Authors: Himo, Fahmi, de Visser, Sam P.
Format: Article
Language:English
Subjects:
631/45/603
639/638/45/173
639/638/563/606
639/638/563/758
639/638/563/980
Chemical reactions
Chemistry
Chemistry and Materials Science
Chemistry/Food Science
Clusters
Comment
Crystal structure
Cytochrome
Enzymes
Methods
Quantum chemistry
Reaction mechanisms
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Summary:The cluster approach is a very valuable technique for elucidating reaction mechanisms of enzymes. Here, the authors discuss the current status of this methodology, highlighting its strengths and weaknesses, and argue that it should be the method of choice for investigating enzymatic reaction mechanisms.
ISSN:2399-3669
2399-3669
DOI:10.1038/s42004-022-00642-2