Wide transition-state ensemble as key component for enzyme catalysis

Transition-state (TS) theory has provided the theoretical framework to explain the enormous rate accelerations of chemical reactions by enzymes. Given that proteins display large ensembles of conformations, unique TSs would pose a huge entropic bottleneck for enzyme catalysis. To shed light on this...

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Hlavní autoři:	Gabriel E Jara, Francesco Pontiggia, Renee Otten, Roman V Agafonov, Marcelo A Martí, Dorothee Kern
Médium:	Artigo
Jazyk:	Inglês
Vydáno:	eLife Sciences Publications Ltd 2025-02-01
Edice:	eLife
Témata:	QM/MM transition state steered molecular dynamics free-energy calculations phosphoryl-transfer reactions adenylate kinase
On-line přístup:	https://elifesciences.org/articles/93099
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