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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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Vydáno v:Nat Commun
Hlavní autoři: Kazemi, Masoud, Åqvist, Johan
Médium: Artigo
Jazyk:Inglês
Vydáno: Nature Pub. Group 2015
Témata:
On-line přístup: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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