ArticlePhysical chemistry chemical physics : PCCP2019
Polarizable embedding for simulating redox potentials of biomolecules.
Article in Physical chemistry chemical physics : PCCP, 2019. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 12 papers.
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Who cites it
12 citing papers in PubMed, 37 citations in OpenAlex.
- Toward Relative Redox Potential Predictions in Flavoproteins: Treatment of a Charge-Changing Mutation in Alchemical Free Energy Simulations.Journal of chemical theory and computation · 2026Article
- Excited States of Peridinin in PCP: A Polarizable Embedding QM/MM Study.The journal of physical chemistry. B · 2025Article
- Effects of Conformational Sampling on Computing Redox Properties Using Linear Response Approach.The journal of physical chemistry. B · 2025Article
- Machine Learning Approach to Vertical Energy Gap in Redox Processes.Journal of chemical theory and computation · 2024Article
- Importance of Polarizable Embedding for Absorption Spectrum Calculations ofThe journal of physical chemistry. B · 2024Article
- How Aqueous Solvation Impacts the Frequencies and Intensities of Infrared Absorption Bands in Flavin: The Quest for a Suitable Solvent Model.Molecules (Basel, Switzerland) · 2024Article
- Computational Models on Pathological Redox Signalling Driven by Pregnancy: A Review.Antioxidants (Basel, Switzerland) · 2022Review
- Theoretical Modeling of Redox Potentials of Biomolecules.Molecules (Basel, Switzerland) · 2022Review
- The redox potential of a heme cofactor inPhysical chemistry chemical physics : PCCP · 2021Article
- Theoretical Characterization of the Reduction Potentials of Nucleic Acids in Solution.Journal of chemical theory and computation · 2021Article
- Biomolecular QM/MM Simulations: What Are Some of the "Burning Issues"?The journal of physical chemistry. B · 2021Article
- Effective Fragment Potentials for Flexible Molecules: Transferability of Parameters and Amino Acid Database.Journal of chemical theory and computation · 2020Article
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Authors and funding
5 authors at 2 institutions in 1 country.
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Abstract
Redox reactions play a key role in various biological processes, including photosynthesis and respiration. Quantitative and predictive computational characterization of redox events is therefore highly desirable for enriching our knowledge on mechanistic features of biological redox-active macromolecules. Here, we present a computational protocol exploiting polarizable embedding hybrid quantum-classical approach and resulting in accurate estimates of redox potentials of biological macromolecules. A special attention is paid to fundamental aspects of the theoretical description such as the effects of environment polarization and of the long-range electrostatic interactions on the computed energetic parameters. Environment (protein and the solvent) polarization is shown to be crucial for accurate estimates of the redox potential: hybrid quantum-classical results with and without account for environment polarization differ by 1.4 V. Long-range electrostatic interactions are shown to contribute significantly to the computed redox potential value even at the distances far beyond the protein outer surface. The approach is tested on simulating reduction potential of cryptochrome 1 protein from Arabidopsis thaliana. The theoretical estimate (0.07 V) of the midpoint reduction potential is in good agreement with available experimental data (-0.15 V).
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