ArticleJournal of the American Chemical Society2013
Measuring electrostatic fields in both hydrogen-bonding and non-hydrogen-bonding environments using carbonyl vibrational probes.
Article in Journal of the American Chemical Society, 2013. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 66 papers.
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Who cites it
66 citing papers in PubMed.
- pyEF: A Python Framework for QM and QM/MM Atom-Wise Electric Field Analysis.Journal of chemical theory and computation · 2026Article
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- Propagation of Photoinduced Electric Field Changes Through Phytochrome and their Impact on Conformational Transitions.Chemphyschem : a European journal of chemical physics and physical chemistry · 2025Article
- Hydrophobicity-Driven Enhancement of Hydrogen Bonding in Ionic Liquid Hybrid Solvents.The journal of physical chemistry. B · 2025Article
- What Can be Learned From the Electrostatic Environments Within Nitrogenase Enzymes?Chemistry (Weinheim an der Bergstrasse, Germany) · 2025Article
- Deciphering multi-dimensional interfacial mechanisms via organic cosolvent engineering for sustainable zinc metal batteries.Nature communications · 2025Article
- Recent Advances in Probing Electron Delocalization in Conjugated Molecules by Attached Infrared Reporter Groups for Energy Conversion and Storage.ACS applied energy materials · 2025Review
- Beyond the Vibrational Stark Effect: Unraveling the Large Redshifts of Alkyne C-H Bond in Solvation Environments.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
- Electrostatics as a Guiding Principle in Understanding and Designing Enzymes.Journal of chemical theory and computation · 2024Review
- Water inside the Selectivity Filter of a KJournal of the American Chemical Society · 2024Article
- Colocalization of β-Sheets and Carotenoids in Aβ Plaques Revealed with Multimodal Spatially Resolved Vibrational Spectroscopy.The journal of physical chemistry. B · 2024Article
- Free Energy Profile Decomposition Analysis for QM/MM Simulations of Enzymatic Reactions.Journal of chemical theory and computation · 2023Article
- Stearic Acid as an Atomic Layer Deposition Inhibitor: Spectroscopic Insights from AFM-IR.Nanomaterials (Basel, Switzerland) · 2023Article
- Probing Ion Configurations in the KcsA Selectivity Filter with Single-Isotope Labels and 2D IR Spectroscopy.Journal of the American Chemical Society · 2023Article
- Vibrational Spectroscopy of Phytochromes.Biomolecules · 2023Review
- β-Lactamases Evolve against Antibiotics by Acquiring Large Active-Site Electric Fields.Journal of the American Chemical Society · 2022Article
- Protein Electric Fields Enable Faster and Longer-Lasting Covalent Inhibition of β-Lactamases.Journal of the American Chemical Society · 2022Article
- Vibrational Polaritons in Disordered Molecular Ensembles.The journal of physical chemistry letters · 2022Article
6 more citing papers are in PubMed but not listed here.
Corrections and comments
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Authors and funding
3 authors.
Funding
Abstract
Vibrational probes can provide a direct readout of the local electrostatic field in complex molecular environments, such as protein binding sites and enzyme active sites. This information provides an experimental method to explore the underlying physical causes of important biomolecular processes such as binding and catalysis. However, specific chemical interactions such as hydrogen bonds can have complicated effects on vibrational probes and confound simple electrostatic interpretations of their frequency shifts. We employ vibrational Stark spectroscopy along with infrared spectroscopy of carbonyl probes in different solvent environments and in ribonuclease S to understand the sensitivity of carbonyl frequencies to electrostatic fields, including those due to hydrogen bonds. Additionally, we carried out molecular dynamics simulations to calculate ensemble-averaged electric fields in solvents and in ribonuclease S and found excellent correlation between calculated fields and vibrational frequencies. These data enabled the construction of a robust field-frequency calibration curve for the C═O vibration. The present results suggest that carbonyl probes are capable of quantitatively assessing the electrostatics of hydrogen bonding, making them promising for future study of protein function.
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