Effect of the Enhanced Cyan Fluorescent Protein framework on the UV/visible absorption spectra of some chromophores

Interdisciplinary Sciences, Computational Life Sciences
Adèle D Laurent, Xavier Assfeld

Abstract

Mutation on Enhanced Cyan Fluorescent Protein (ECFP) has been investigated by means of a hybrid quantum mechanics and molecular mechanics (QM/MM) approach. A simple model, which represents the electronic response of the surroundings (ERS) by a polarizable continuum characterized by the relative dielectric constant extrapolated to infinite frequency, is used. For all mutations, this method (QM/MM+ERS) reproduces the experimental trend (shift) and is in correct agreement with experimental maximum absorption wavelength (between -10 and +10 nm). The effect of the ECFP on the optical properties is analyzed and decomposed into three major contributions (geometric deformation, electrostatic polarization and electronic response). It is shown that these three contributions have similar magnitude and one cannot neglect one with respect to the others. In addition, these contributions differ greatly from one chromophore to another showing that the same protein framework acts differently on different chromophores.

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Citations

Apr 15, 2018·Journal of Molecular Recognition : JMR·Lining ZhaoRutao Liu
Dec 12, 2018·Toxicological Sciences : an Official Journal of the Society of Toxicology·Lining ZhaoRutao Liu
Aug 22, 2020·Journal of Biomolecular Structure & Dynamics·Eduard Y Kostetsky, Vladimir N Uversky
Sep 8, 2020·Journal of Molecular Recognition : JMR·Xiangxiang LiRutao Liu
Feb 20, 2014·Physical Chemistry Chemical Physics : PCCP·Adèle D LaurentDenis Jacquemin
May 8, 2012·Journal of Chemical Theory and Computation·Agisilaos ChantzisXavier Assfeld

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