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Exploring proton-coupled electron transfer at multiple scales

Nature Computational Science volume 3, pages 291–300 (2023)Cite this article

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Abstract

The coupling of electron and proton transfer is critical for chemical and biological processes spanning a wide range of length and time scales and often occurring in complex environments. Thus, diverse modeling strategies, including analytical theories, quantum chemistry, molecular dynamics and kinetic modeling, are essential for a comprehensive understanding of such proton-coupled electron transfer reactions. Each of these computational methods provides one piece of the puzzle, and all these pieces must be viewed together to produce the full picture.

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Fig. 1: Computationally guided design of BIP molecules.
Fig. 2: Anthracene–phenol–pyridine triads that exhibit both PCET and PCEnT.
Fig. 3: PCET in SLO.
Fig. 4: PCET pathway in RNR and kinetic model to describe radical transfer along this pathway in a photoRNR with a Re photosensitizer ligated adjacent to Y356.
Fig. 5: Proposed photocycle of the Slr1694 BLUF photoreceptor protein based on non-equilibrium real-time dynamics simulations.

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Acknowledgements

The writing of this Perspective was funded by the National Institutes of Health grant number R35GM139449 and the Air Force Office of Scientific Research under AFOSR Award No. FA9550-18-1-0134. I thank the following group members for their contributions to some of the previously published work discussed herein and assistance with the figures: M. T. Huynh, J. J. Goings, M. Secor, Z. K. Goldsmith, E. R. Sayfutyarova, Z. Tao, A. V. Soudackov, P. Li, C. R. Reinhardt, J. Zhong and D. Konstantinovsky. I am also grateful to our experimental collaborators in previously published work: T. A. Moore, A. L. Moore, J. M. Mayer, L. Hammarström, J. P. Klinman, J. Stubbe and C. L. Drennan.

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    Sharon Hammes-Schiffer

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Hammes-Schiffer, S. Exploring proton-coupled electron transfer at multiple scales. Nat Comput Sci 3, 291–300 (2023). https://doi.org/10.1038/s43588-023-00422-5

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