Issue 31, 2024

Effect of the protein environment on the excited state phenomena in a bacteriophytochrome

Abstract

The excited state processes of a bacteriophytochrome are studied using high-level multireference methods. The various non-radiative channels of deactivation are identified for the chromophore. The effects of the protein environment and substituents are elucidated for these excited state processes. It is observed that while the excited states are completely delocalized in the Franck–Condon (FC) region, they acquire significant charge transfer character near the conical intersections. Earlier studies have emphasized the delocalized nature of the excited states in the FC region, which leads to absorption spectra with minimal Stokes shift [Rumyantsev et al., Sci. Rep., 2015, 5, 18348]. The effect of the protein environment on the vertical excitation energies was minimal, while that on the conical intersection (CI) energetics was significant. This may lead one to believe that it is charge transfer driven. However, energy decomposition analysis shows that it is the effect of the dispersion of nearby residues and the steric effect on the rings and substituents that lead to the large effect of proteins on the energetics of the CIs.

Graphical abstract: Effect of the protein environment on the excited state phenomena in a bacteriophytochrome

Supplementary files

Article information

Article type
Paper
Submitted
22 Mud 2024
Accepted
15 Maw 2024
First published
15 Maw 2024

Phys. Chem. Chem. Phys., 2024,26, 20875-20882

Effect of the protein environment on the excited state phenomena in a bacteriophytochrome

P. Dey, S. Santra and D. Ghosh, Phys. Chem. Chem. Phys., 2024, 26, 20875 DOI: 10.1039/D4CP02112F

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements