Issue 35, 2019

The key to the yellow-to-cyan tuning in the green fluorescent protein family is polarisation

Abstract

Computational approaches have to date failed to fully capture the large (about 0.4 eV) excitation energy tuning displayed by the nearly identical anionic chromophore in different green fluorescent protein (GFP) variants. Here, we present a thorough comparative study of a set of proteins in this sub-family, including the most red- (phiYFP) and blue-shifted (mTFP0.7) ones. We employ a classical polarisable embedding through induced dipoles and combine it with time-dependent density functional theory and multireference perturbation theory in order to capture both state-specific induction contributions and the coupling of the polarisation of the protein to the chromophore transition density. The obtained results show that only upon inclusion of both these two effects generated by the mutual polarisation between the chromophore and the protein can the full spectral tuning be replicated. We finally discuss how this mutual polarisation affects the correlation between excitation energies, dipole moment variation, and molecular electrostatic field.

Graphical abstract: The key to the yellow-to-cyan tuning in the green fluorescent protein family is polarisation

Supplementary files

Article information

Article type
Paper
Submitted
02 Jul 2019
Accepted
20 Aug 2019
First published
20 Aug 2019

Phys. Chem. Chem. Phys., 2019,21, 18988-18998

The key to the yellow-to-cyan tuning in the green fluorescent protein family is polarisation

R. Nifosì, B. Mennucci and C. Filippi, Phys. Chem. Chem. Phys., 2019, 21, 18988 DOI: 10.1039/C9CP03722E

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