Retinal chromophore charge delocalization and confinement explain the extreme photophysics of Neorhodopsin

Riccardo Palombo, Leonardo Barneschi, Laura Pedraza-González, Daniele Padula, Igor Schapiro and Massimo Olivucci ()
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Riccardo Palombo: Università di Siena, via A. Moro 2
Leonardo Barneschi: Università di Siena, via A. Moro 2
Laura Pedraza-González: Università di Siena, via A. Moro 2
Daniele Padula: Università di Siena, via A. Moro 2
Igor Schapiro: The Hebrew University of Jerusalem
Massimo Olivucci: Università di Siena, via A. Moro 2

Nature Communications, 2022, vol. 13, issue 1, 1-9

Abstract: Abstract The understanding of how the rhodopsin sequence can be modified to exactly modulate the spectroscopic properties of its retinal chromophore, is a prerequisite for the rational design of more effective optogenetic tools. One key problem is that of establishing the rules to be satisfied for achieving highly fluorescent rhodopsins with a near infrared absorption. In the present paper we use multi-configurational quantum chemistry to construct a computer model of a recently discovered natural rhodopsin, Neorhodopsin, displaying exactly such properties. We show that the model, that successfully replicates the relevant experimental observables, unveils a geometrical and electronic structure of the chromophore featuring a highly diffuse charge distribution along its conjugated chain. The same model reveals that a charge confinement process occurring along the chromophore excited state isomerization coordinate, is the primary cause of the observed fluorescence enhancement.

Date: 2022
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DOI: 10.1038/s41467-022-33953-y

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