ArticlePhysical chemistry chemical physics : PCCP2011
Energetics and dynamics of proton transfer reactions along short water wires.
Article in Physical chemistry chemical physics : PCCP, 2011. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 11 papers.
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11 citing papers in PubMed, 51 citations in OpenAlex.
- Molecular simulations meet personalized medicine: The mechanism of action of CLC-5 antiporter and the origin of Dent's disease.PNAS nexus · 2025Article
- A New Solid-State Proton Conductor: The Salt Hydrate Based on Imidazolium and 12-Tungstophosphate.Journal of the American Chemical Society · 2021Article
- Water in protein hydration and ligand recognition.Journal of molecular recognition : JMR · 2019Review
- Geometric and Electronic Structure Contributions to O-O Cleavage and the Resultant Intermediate Generated in Heme-Copper Oxidases.Journal of the American Chemical Society · 2019Article
- Electric field modulated redox-driven protonation and hydration energetics in energy converting enzymes.Chemical communications (Cambridge, England) · 2019Article
- Orientation of non-spherical protonated water clusters revealed by infrared absorption dichroism.Nature communications · 2018Article
- Symmetry-related proton transfer pathways in respiratory complex I.Proceedings of the National Academy of Sciences of the United States of America · 2017Article
- Protons and Hydroxide Ions in Aqueous Systems.Chemical reviews · 2016Review
- Conformational coupling between the active site and residues within the K(C)-channel of the Vibrio cholerae cbb3-type (C-family) oxygen reductase.Proceedings of the National Academy of Sciences of the United States of America · 2014Article
- Electrostatics, hydration, and proton transfer dynamics in the membrane domain of respiratory complex I.Proceedings of the National Academy of Sciences of the United States of America · 2014Article
- Molecular dynamics simulations reveal proton transfer pathways in cytochrome C-dependent nitric oxide reductase.PLoS computational biology · 2012Article
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2 authors at 2 institutions in 1 country.
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Abstract
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 characterize the structures of intermediates and transition states, the energetics, and the dynamics of the pT reactions, including vibrational contributions to kinetic isotope effects. In molecular dynamics simulations of pT transition paths, we find that for short water chains with four water molecules, the pT reactions are semi-concerted. The formation of a high-energy hydronium intermediate next to the proton-donating group is avoided by a simultaneous transfer of a proton from the donor to the first water molecule, and from the first water molecule into the water chain. Lowering the dielectric constant of the environment and increasing the water chain length both reduce the barrier for pT. We study the effect of the driving force on the energetics of the pT reaction by changing the proton affinity of the donor and acceptor groups through halogen and methyl substitutions. We find that the barrier of the pT reaction depends linearly on the proton affinity of the donor but is nearly independent of the proton affinity of the acceptor, corresponding to Brønsted slopes of one and zero, respectively.
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