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A Computational Perspective on the Photochemistry of Photosensory Proteins: Phytochromes and Anabaena Sensory Rhodopsin

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Quantum Simulations of Materials and Biological Systems

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Abstract

The merits of quantum simulations in photobiology are illustrated by presenting recent computational studies investigating the basic photochemistry of phytochromes, a ubiquitous family of photosensory proteins, and Anabaena sensory rhodopsin, a recently discovered member of the rhodopsins. Focusing on the chromophore photoisomerization reactions that trigger these proteins’ responses to light and using density functional methods and multiconfigurational ab initio methods in combination with molecular mechanics, three surprising results can be singled out. First, it is found that the photochemical reactivity of the bilin chromophores of phytochromes is fundamentally different in solution and in the protein, with different photoisomerization channels being preferred. Second, it is found that the two retinal photoisomerizations that govern the interconversion of Anabaena sensory rhodopsin between its two major forms proceed in such a way that the chromophore completes a full 360° rotation during one photocycle. This means that this protein is a biological realization of a light-driven molecular rotor. Third, and finally, it is demonstrated that the stereochemical origin of this remarkable behavior is actually a key element for the function of a class of synthetic light-driven molecular rotors developed from overcrowded alkenes, thereby identifying Anabaena sensory rhodopsin as a possible source of inspiration for the future design and construction of such molecular machines.

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Acknowledgements

Parts of the research presented in this work were done in collaboration with Angela Strambi and Massimo Olivucci at the University of Siena. The author would also like to thank Linköping University, the Swedish Research Council (VR), the Carl Trygger Foundation, and the Olle Engkvist Foundation for financial support, and the supercomputing centers at Linköping University (NSC) and Uppsala University (UPPMAX) for generous grants of computing time.

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  1. Division of Computational Physics, IFM, Linköping University, 581 83, Linköping, Sweden

    Bo Durbeej

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Correspondence to Bo Durbeej .

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  1. Office G26, Monash University, Royal Parade 399, Parkville, 3052, Victoria, Australia

    Jun Zeng

  2. Department of Physics & Material Science, City University of Hong Kong, Hong Kong SAR, China, People's Republic

    Rui-Qin Zhang

  3. Office G26, Monash University, Royal Parade 399, Parkville, 3052, Victoria, Australia

    Herbert R. Treutlein

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Durbeej, B. (2012). A Computational Perspective on the Photochemistry of Photosensory Proteins: Phytochromes and Anabaena Sensory Rhodopsin. In: Zeng, J., Zhang, RQ., Treutlein, H. (eds) Quantum Simulations of Materials and Biological Systems. Springer, Dordrecht. https://doi.org/10.1007/978-94-007-4948-1_10

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