ArticleThe journal of physical chemistry. B2013
Calculations of the electric fields in liquid solutions.
Article in The journal of physical chemistry. B, 2013. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 38 papers.
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Who cites it
38 citing papers in PubMed.
- Calcium enhances hydrolytic and transfucosylation activities in α-L-fucosidase from Thermotoga maritima through catalytic loop stabilization: an MD simulation study.Applied microbiology and biotechnology · 2026Article
- Electric Field Effects on Amine Regeneration in Post-Combustion Carbon Capture-Part I: Static Electric Fields as a Reference Mechanistic Baseline.Molecules (Basel, Switzerland) · 2026Article
- Infrared Spectroscopic Signatures of the Fluorous Effect Arise from a Change of Conformational Dynamics.Journal of the American Chemical Society · 2025Article
- Article
- Hydrogen Bond Blueshifts in Nitrile Vibrational Spectra Are Dictated by Hydrogen Bond Geometry and Dynamics.JACS Au · 2024Article
- Room-Temperature Single-Molecule Infrared Imaging and Spectroscopy through Bond-Selective Fluorescence.Angewandte Chemie (International ed. in English) · 2024Article
- Local electric field in nanocavities dictates the vibrational relaxation dynamics of interfacial molecules.Chemical science · 2024Article
- Evaluating Polarizable Biomembrane Simulations against Experiments.Journal of chemical theory and computation · 2024Article
- Nitrile Vibrational Lifetimes as Probes of Local Electric Fields.The journal of physical chemistry letters · 2024Article
- From random to rational: improving enzyme design through electric fields, second coordination sphere interactions, and conformational dynamics.Chemical science · 2023Review
- AMOEBA Force Field Predicts Accurate Hydrogen Bond Counts of Nitriles in SNase by Revealing Water-Protein Interaction in Vibrational Absorption Frequencies.The journal of physical chemistry. B · 2023Article
- AMOEBA Force Field Trajectories Improve Predictions of Accurate pThe 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
- Vibrational Stark shift spectroscopy of catalysts under the influence of electric fields at electrode-solution interfaces.Chemical science · 2021Review
- Testing the Limitations of MD-Based Local Electric Fields Using the Vibrational Stark Effect in Solution: Penicillin G as a Test Case.The journal of physical chemistry. B · 2021Article
- How Oriented External Electric Fields Modulate Reactivity.Chemistry (Weinheim an der Bergstrasse, Germany) · 2021Article
- Local Electric Field Controls Fluorescence Quantum Yield of Red and Far-Red Fluorescent Proteins.Frontiers in molecular biosciences · 2021Article
- A Critical Evaluation of Vibrational Stark Effect (VSE) Probes with the Local Vibrational Mode Theory.Sensors (Basel, Switzerland) · 2020Article
- Site-specific 2D IR spectroscopy: a general approach for the characterization of protein dynamics with high spatial and temporal resolution.Physical chemistry chemical physics : PCCP · 2019Article
Corrections and comments
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Authors and funding
5 authors.
Funding
Abstract
The electric field created by a condensed-phase environment is a powerful and convenient descriptor for intermolecular interactions. Not only does it provide a unifying language to compare many different types of interactions, but it also possesses clear connections to experimental observables, such as vibrational Stark effects. We calculate here the electric fields experienced by a vibrational chromophore (the carbonyl group of acetophenone) in an array of solvents of diverse polarities using molecular dynamics simulations with the AMOEBA polarizable force field. The mean and variance of the calculated electric fields correlate well with solvent-induced frequency shifts and band broadening, suggesting Stark effects as the underlying mechanism of these key solution-phase spectral effects. Compared to fixed-charge and continuum models, AMOEBA was the only model examined that could describe nonpolar, polar, and hydrogen bonding environments in a consistent fashion. Nevertheless, we found that fixed-charge force fields and continuum models were able to replicate some results of the polarizable simulations accurately, allowing us to clearly identify which properties and situations require explicit polarization and/or atomistic representations to be modeled properly, and to identify for which properties and situations simpler models are sufficient. We also discuss the ramifications of these results for modeling electrostatics in complex environments, such as proteins.
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