ArticleThe journal of physical chemistry. B2016
Vibrational Stark Effects of Carbonyl Probes Applied to Reinterpret IR and Raman Data for Enzyme Inhibitors in Terms of Electric Fields at the Active Site.
Article in The journal of physical chemistry. B, 2016. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 37 papers.
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Who cites it
37 citing papers in PubMed, 95 citations in OpenAlex.
- Towards next generation enzyme mimics through local electric field control in organic cage catalysts.Chemical science · 2026Article
- Interfacial polarity modulation of positive electrode active materials for high-potential lithium metal batteries.Nature nanotechnology · 2026Article
- Electric fields at hydrophobic water interfaces: spectroscopic evidence, physical origin, and implications on reactivity.Chemical Society reviews · 2026Review
- 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
- Development of a Spectroscopic Map to Explain the Broad Raman Peak for Alkynes Solvated in Triethylamine.The journal of physical chemistry. B · 2025Article
- Unraveling Hydration Shell Dynamics and Viscosity Effects Around Cyanamide Probes via 2D IR Spectroscopy.Journal of the American Chemical Society · 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
- Understanding the role of negative charge in the scaffold of an artificial enzyme for COJournal of biological inorganic chemistry : JBIC : a publication of the Society of Biological Inorganic Chemistry · 2024Article
- An Infrared Nanospectroscopy Technique for the Study of Electric-Field-Induced Molecular Dynamics.Nano letters · 2024Article
- Colocalization of β-Sheets and Carotenoids in Aβ Plaques Revealed with Multimodal Spatially Resolved Vibrational Spectroscopy.The journal of physical chemistry. B · 2024Article
- Enhanced active-site electric field accelerates enzyme catalysis.Nature chemistry · 2023Article
- 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
- Molecular Insights into the Binding of Linear Polyethylenimines and Single-Stranded DNA Using Raman Spectroscopy: A Quantitative Approach.The journal of physical chemistry. B · 2022Article
- Solvent Organization and Electrostatics Tuned by Solute Electronic Structure: Amide versus Non-Amide Carbonyls.The journal of physical chemistry. B · 2022Article
- A two-directional vibrational probe reveals different electric field orientations in solution and an enzyme active site.Nature chemistry · 2022Article
- Orientation Polarization Spectroscopy-Toward an Atomistic Understanding of Dielectric Relaxation Processes.International journal of molecular sciences · 2022Article
Corrections and comments
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Authors and funding
2 authors at 1 institution in 1 country.
Funding
Abstract
IR and Raman frequency shifts have been reported for numerous probes of enzyme transition states, leading to diverse interpretations. In the case of the model enzyme ketosteroid isomerase (KSI), we have argued that IR spectral shifts for a carbonyl probe at the active site can provide a connection between the active site electric field and the activation free energy (Fried et al. Science 2014, 346, 1510-1514). Here we generalize this approach to a much broader set of carbonyl probes (e.g., oxoesters, thioesters, and amides), first establishing the sensitivity of each probe to an electric field using vibrational Stark spectroscopy, vibrational solvatochromism, and MD simulations, and then applying these results to reinterpret data already in the literature for enzymes such as 4-chlorobenzoyl-CoA dehalogenase and serine proteases. These results demonstrate that the vibrational Stark effect provides a general framework for estimating the electrostatic contribution to the catalytic rate and may provide a metric for the design or modification of enzymes. Opportunities and limitations of the approach are also described.
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