Emission shaping in fluorescent proteins: role of electrostatics and π-stacking

Physical Chemistry Chemical Physics : PCCP
Jae Woo Park, Young Min Rhee

Abstract

For many decades, simulating the excited state properties of complex systems has been an intriguing but daunting task due to its high computational cost. Here, we apply molecular dynamics based techniques with interpolated potential energy surfaces toward calculating fluorescence spectra of the green fluorescent protein (GFP) and its variants in a statistically meaningful manner. With the GFP, we show that the diverse electrostatic tuning can shape the emission features in many different ways. By computationally modulating the electrostatic interactions between the chromophore phenoxy oxygen and its nearby residues, we demonstrate that we indeed can shift the emission to the blue or to the red side in a predictable manner. We rationalize the shifting effects of individual residues in the GFP based on the responses of both the adiabatic and the diabatic electronic states of the chromophore. We next exhibit that the yellow emitting variant, the Thr203Tyr mutant, generates changes in the electrostatic interactions and an additional π-stacking interaction. These combined effects indeed induce a red shift to emit the fluorescence into the yellow region. With the series of demonstrations, we suggest that our approach can provide soun...Continue Reading

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Citations

Sep 24, 2016·Journal of the American Chemical Society·Jae Woo Park, Young Min Rhee
Oct 19, 2016·Chemical Reviews·Atanu AcharyaAnna I Krylov
Apr 25, 2017·The Journal of Physical Chemistry. B·Samik BoseDebashree Ghosh
Apr 23, 2016·Physical Chemistry Chemical Physics : PCCP·Emanuela JacchettiRiccardo Nifosì
Aug 30, 2019·Physical Chemistry Chemical Physics : PCCP·Riccardo NifosìClaudia Filippi
Oct 29, 2020·Physical Chemistry Chemical Physics : PCCP·Sharmistha Dutta Choudhury, Haridas Pal
Mar 15, 2019·The Journal of Physical Chemistry. B·Yoelvis Orozco-GonzalezSamer Gozem
Nov 2, 2017·The Journal of Physical Chemistry. B·Maria G KhrenovaAlexander V Nemukhin
May 18, 2018·Journal of Chemical Theory and Computation·Daryna SmyrnovaArnout Ceulemans

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