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Energetics and dynamics of proton transfer reactions along short water wires

Proton transfer (pT) reactions in biochemical processes are often mediated by chains of hydrogen-bonded water molecules. We use hybrid density functional calculations to study pT along quasi one-dimensional water arrays that connect an imidazolium-imidazole proton donor-acceptor pair. We characteriz...

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Autors principals: Kaila, Ville R. I., Hummer, Gerhard
Format: Artigo
Idioma:Inglês
Publicat: 2011
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Accés en línia:https://ncbi.nlm.nih.gov/pmc/articles/PMC3470879/
https://ncbi.nlm.nih.gov/pubmed/21701719
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1039/c1cp21112a
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