A computational study of possible mechanisms of singlet oxygen generation in miniSOG photoactive protein
Year: 2024
Type: article
Abstract: We report high-level electronic structure calculations of electronic states in the miniSOG (for mini Singlet Oxygen Generator) photoactive protein designed to produce singlet oxygen upon light exposure. We consider a model system with a riboflavin (RF) chromophore. To better understand the photosensitisation process, we compute relevant electronic states of the combined oxygen-chromophore system and their couplings. The calculations suggest that singlet oxygen can be produced both by intersystem crossing, via a triplet state of the RF(T1)×O2(3Σg−) character as well as by triplet excitation energy transfer via a singlet state of the same character. The calculations also suggest a pathway for the production of the triplet state of the chromophore via internal conversion facilitated by oxygen. Our results provide concrete support to previously hypothesised scenarios.
Source: Figshare
Authors: Giudetti, Goran, Blinova, Anastasia R., Grigorenko, Bella L., Krylov, Anna I.
Language: English
Subfield: Physical and Theoretical Chemistry
Field: Chemistry
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W6902052928
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