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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Detalhes bibliográficos

Principais autores:	Gabriel E Jara, Francesco Pontiggia, Renee Otten, Roman V Agafonov, Marcelo A Martí, Dorothee Kern
Formato:	Artigo
Idioma:	Inglês
Publicado em:	eLife Sciences Publications Ltd 2025-02-01
coleção:	eLife
Assuntos:	QM/MM transition state steered molecular dynamics free-energy calculations phosphoryl-transfer reactions adenylate kinase
Acesso em linha:	https://elifesciences.org/articles/93099
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