ArticleNature chemistry2024
Neural-network-based molecular dynamics simulations reveal that proton transport in water is doubly gated by sequential hydrogen-bond exchange.
Article in Nature chemistry, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 29 papers.
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Who cites it
29 citing papers in PubMed.
- Deciphering the infrared spectrum of the hydrated proton using full-dimensional quantum dynamics.Nature chemistry · 2026Article
- TiNanomaterials (Basel, Switzerland) · 2026Article
- Synergistic Zundel-Eigen mechanism for proton transport in protic ionic liquids unraveled by machine learning force fields and NMR spectra.National science review · 2026Article
- Confinement-Engineered Ir-IrOAdvanced materials (Deerfield Beach, Fla.) · 2026Article
- Interfacial Water Configurations: Evolution and Implications for Electrocatalysis.Advanced science (Weinheim, Baden-Wurttemberg, Germany) · 2026Review
- Complementing Onsager's Conductivity Theory by Grotthuss Mechanism Mitigation via Ion-Induced Depletion of Hydrogen-Bond-Donating Water.Journal of chemical theory and computation · 2026Article
- Structural Transformation of Hydrated Excess Protons at the Water Surface.Journal of the American Chemical Society · 2026Article
- In Situ Probing of Electrochemical Hydrogen Evolution Reaction Intermediates: From Single-Crystal Models to Nano-Catalysts.Nano-micro letters · 2026Review
- Concerted Electron-Ion Transport by Polyacrylonitrile Elucidated with Reactive Deep Learning Potentials.Journal of the American Chemical Society · 2026Article
- MixPI: Mixed-time slicing path integral software for quantized molecular dynamics simulations.The Journal of chemical physics · 2026Article
- Protonation and magnesium ions shape the transition state diversity of phosphoanhydride hydrolysis in water.Nature communications · 2026Article
- Article
- Mesoscale hydrogen-bond network engineering controls quantum-coherent proton transport to suppress aluminum corrosion.Science advances · 2026Article
- Nanoconfined superionic water is a molecular superionic.Science advances · 2026Article
- Differentiating interfacial water structures via alkali metal cation promotor for HNature communications · 2026Article
- Single-engineered-residue solvation perturbations regulate global protein architecture and function.Nature communications · 2026Article
- Clay Edges Are Dynamic Proton-Conducting Networks Modulated by Structure and pH.The journal of physical chemistry letters · 2026Article
- Leveraging the kinetic isotope effect by compact H-bond motifs for electrochemical hydrogen isotope separation.Proceedings of the National Academy of Sciences of the United States of America · 2026Article
- AI-Resolved Protein Energy Landscapes, Electrodynamics, and Fluidic Microcircuits as a Unified Framework for Predicting Neurodegeneration.International journal of molecular sciences · 2026Review
- The Protonic Brain: Nanoscale pH Dynamics, Proton Wires, and Acid-Base Information Coding in Neural Tissue.International journal of molecular sciences · 2026Review
Corrections and comments
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Authors and funding
3 authors.
Funding
Abstract
The transport of excess protons in water is central to acid-base chemistry, biochemistry and energy production. However, elucidating its mechanism has been challenging. Recent nonlinear vibrational spectroscopy experiments could not be explained by existing models. Here we use both vibrational spectroscopy calculations and neural-network-based molecular dynamics simulations that account for nuclear quantum effects for all atoms to determine the proton transport mechanism. Our simulations reveal an equilibrium between two stable proton-localized structures with distinct Eigen-like and Zundel-like hydrogen-bond motifs. Proton transport follows a three-step mechanism gated by two successive hydrogen-bond exchanges: the first reduces the proton-acceptor water coordination, leading to proton transfer, and the second, the rate-limiting step, prevents rapid back-transfer by increasing the proton-donor coordination. This sequential mechanism is consistent with experimental characterizations of proton diffusion, explaining the low activation energy and the prolonged intermediate lifetimes in vibrational spectroscopy. These results are crucial for understanding proton dynamics in biochemical and technological systems.
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Registered trials
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