ArticleNature chemistry2022
A two-directional vibrational probe reveals different electric field orientations in solution and an enzyme active site.
Article in Nature chemistry, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 39 papers.
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Who cites it
39 citing papers in PubMed, 74 citations in OpenAlex.
- Towards next generation enzyme mimics through local electric field control in organic cage catalysts.Chemical science · 2026Article
- Analytic Nuclear Gradients Including Oriented External Electric Fields in a Molecule-Fixed Frame.Journal of chemical theory and computation · 2026Article
- A programmable bifunctional flavoenzyme for direct amine-to-ester conversion.Science advances · 2026Article
- Photoisomerization detected in a fully wavelength-tunable rhodopsin mimic system.Acta crystallographica. Section D, Structural biology · 2026Article
- Interfacial solvation pre-organizes the transition state of the oxygen evolution reaction.Nature chemistry · 2026Article
- Single-engineered-residue solvation perturbations regulate global protein architecture and function.Nature communications · 2026Article
- Electric Fields Can Assist Prebiotic Reactivity on Hydrogen Cyanide Surfaces.ACS central science · 2026Article
- Electrostatic atlas of non-covalent interactions built into metal-organic frameworks.Nature chemistry · 2025Article
- Engineering drug-protein kinetics via intrinsic quantum Stark fields in binding motifs.Journal of molecular modeling · 2025Article
- Preorganized Electric Fields in Voltage-Gated Sodium Channels.Chembiochem : a European journal of chemical biology · 2025Article
- Beyond the Vibrational Stark Effect: Unraveling the Large Redshifts of Alkyne C-H Bond in Solvation Environments.Journal of the American Chemical Society · 2025Article
- Machine Learning Quantum Mechanical/Molecular Mechanical Potentials: Evaluating Transferability in Dihydrofolate Reductase-Catalyzed Reactions.Journal of chemical theory and computation · 2025Article
- Spatially Regulated Electrical Forces for Biological Catalysis.Reviews of physiology, biochemistry and pharmacology · 2025Review
- Hydrogen Bond Blueshifts in Nitrile Vibrational Spectra Are Dictated by Hydrogen Bond Geometry and Dynamics.JACS Au · 2024Article
- Electric Fields in Polymeric Systems.Chemical reviews · 2024Review
- Environment- and Conformation-Induced Frequency Shifts of C-D Vibrational Stark Probes in NAD(P)H Cofactors.The journal of physical chemistry letters · 2024Article
- Electric fields imbue enzyme reactivity by aligning active site fragment orbitals.Proceedings of the National Academy of Sciences of the United States of America · 2024Article
- Exploring dynamic solvation kinetics at electrocatalyst surfaces.Nature communications · 2024Article
- Massive acceleration of SChemical science · 2024Article
- Noncanonical Amino Acids in Biocatalysis.Chemical reviews · 2024Review
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7 authors at 2 institutions in 2 countries.
Funding
Abstract
The catalytic power of an electric field depends on its magnitude and orientation with respect to the reactive chemical species. Understanding and designing new catalysts for electrostatic catalysis thus requires methods to measure the electric field orientation and magnitude at the molecular scale. We demonstrate that electric field orientations can be extracted using a two-directional vibrational probe by exploiting the vibrational Stark effect of both the C=O and C-D stretches of a deuterated aldehyde. Combining spectroscopy with molecular dynamics and electronic structure partitioning methods, we demonstrate that, despite distinct polarities, solvents act similarly in their preference for electrostatically stabilizing large bond dipoles at the expense of destabilizing small ones. In contrast, we find that for an active-site aldehyde inhibitor of liver alcohol dehydrogenase, the electric field orientation deviates markedly from that found in solvents, which provides direct evidence for the fundamental difference between the electrostatic environment of solvents and that of a preorganized enzyme active site.
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.