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Polarizable Embedding for Simulating Redox Potentials of Biomolecules

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, for which the theoretical estimate (0.07 V) of the midpoint reduction potential is found to be in good agreement with available experimental data (-0.15 V).

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Publication details

The article was received on 19 Mar 2019, accepted on 15 Apr 2019 and first published on 15 Apr 2019


Article type: Paper
DOI: 10.1039/C9CP01533G
Citation: Phys. Chem. Chem. Phys., 2019, Accepted Manuscript

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    Polarizable Embedding for Simulating Redox Potentials of Biomolecules

    R. Tazhigulov, P. K. Gurunathan, Y. Kim, L. Slipchenko and K. B. Bravaya, Phys. Chem. Chem. Phys., 2019, Accepted Manuscript , DOI: 10.1039/C9CP01533G

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