ArticleProceedings of the National Academy of Sciences of the United States of America2014
Quantum delocalization of protons in the hydrogen-bond network of an enzyme active site.
Article in Proceedings of the National Academy of Sciences of the United States of America, 2014. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 43 papers.
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Who cites it
43 citing papers in PubMed.
- Article
- Photoinduced proton transfer in differently structured water: an EPR approach to solving a classic problem.Scientific reports · 2026Article
- Anomalous rotational-symmetry breaking in proton arrangement of surface-confined cyclic hydrogen bonds revealed by atomic force spectroscopy.Nature communications · 2025Article
- Computational approaches to enzymatic reaction assignment: a review of methods, validations, and future directions.Briefings in bioinformatics · 2025Review
- Acid-Base Chemistry of Short Hydrogen Bonds: A Tale of Schrödinger's Cat in Glutamine-Derived Crystals.The journal of physical chemistry letters · 2025Article
- Nuclear quantum effects in molecular liquids across chemical space.Nature communications · 2025Article
- The Q-AMOEBA (CF) Polarizable Potential.The journal of physical chemistry letters · 2025Article
- Quantum Mechanical Behavior of Hydrogen Bonds Enables Supramolecular Structure in a Weak Acid-Base Monoprotic Complex.Journal of the American Chemical Society · 2025Article
- Hydrogen Bond Blueshifts in Nitrile Vibrational Spectra Are Dictated by Hydrogen Bond Geometry and Dynamics.JACS Au · 2024Article
- Nuclear Quantum Effects in Quantum Mechanical/Molecular Mechanical Free Energy Simulations of Ribonucleotide Reductase.Journal of the American Chemical Society · 2024Article
- Electronic and Nuclear Quantum Effects on Proton Transfer Reactions of Guanine-Thymine (G-T) Mispairs Using Combined Quantum Mechanical/Molecular Mechanical and Machine Learning Potentials.Molecules (Basel, Switzerland) · 2024Article
- Clusterization-Triggered Emission Enhanced by Energy Transfer in the Layered Metal Halide Hybrid Material (TET)The journal of physical chemistry. C, Nanomaterials and interfaces · 2023Article
- Directed proton transfer from FBiophysical reviews · 2023Review
- Mimicking reductive dehalogenases for efficient electrocatalytic water dechlorination.Nature communications · 2023Article
- Proton transfer reactions: From photochemistry to biochemistry and bioenergetics.BBA advances · 2023Article
- Hydrogen bond networks in gas-phase complex anions.RSC advances · 2022Article
- Ultrafast charge transfer coupled to quantum proton motion at molecule/metal oxide interface.Science advances · 2022Article
- Quantum mechanical effects in acid-base chemistry.Chemical science · 2022Article
- True-atomic-resolution insights into the structure and functional role of linear chains and low-barrier hydrogen bonds in proteins.Nature structural & molecular biology · 2022Article
- Potential energy barrier for proton transfer in compressed benzoic acid.RSC advances · 2022Article
Corrections and comments
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Authors and funding
4 authors.
Funding
Abstract
Enzymes use protein architectures to create highly specialized structural motifs that can greatly enhance the rates of complex chemical transformations. Here, we use experiments, combined with ab initio simulations that exactly include nuclear quantum effects, to show that a triad of strongly hydrogen-bonded tyrosine residues within the active site of the enzyme ketosteroid isomerase (KSI) facilitates quantum proton delocalization. This delocalization dramatically stabilizes the deprotonation of an active-site tyrosine residue, resulting in a very large isotope effect on its acidity. When an intermediate analog is docked, it is incorporated into the hydrogen-bond network, giving rise to extended quantum proton delocalization in the active site. These results shed light on the role of nuclear quantum effects in the hydrogen-bond network that stabilizes the reactive intermediate of KSI, and the behavior of protons in biological systems containing strong hydrogen bonds.
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