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Chemical reaction mechanisms in solution from brute force computational Arrhenius plots

Decomposition of activation free energies of chemical reactions, into enthalpic and entropic components, can provide invaluable signatures of mechanistic pathways both in solution and in enzymes. Owing to the large number of degrees of freedom involved in such condensed-phase reactions, the extensiv...

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Detalles Bibliográficos
Publicado en:Nat Commun
Main Authors: Kazemi, Masoud, Åqvist, Johan
Formato: Artigo
Idioma:Inglês
Publicado: Nature Pub. Group 2015
Assuntos:
Acceso en liña:https://ncbi.nlm.nih.gov/pmc/articles/PMC4458863/
https://ncbi.nlm.nih.gov/pubmed/26028237
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1038/ncomms8293
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