Parametric models to compute tryptophan fluorescence wavelengths from classical protein simulations

Journal of Computational Chemistry
Alvaro J Lopez, Leandro Martínez

Abstract

Fluorescence spectroscopy is an important method to study protein conformational dynamics and solvation structures. Tryptophan (Trp) residues are the most important and practical intrinsic probes for protein fluorescence due to the variability of their fluorescence wavelengths: Trp residues emit in wavelengths ranging from 308 to 360 nm depending on the local molecular environment. Fluorescence involves electronic transitions, thus its computational modeling is a challenging task. We show that it is possible to predict the wavelength of emission of a Trp residue from classical molecular dynamics simulations by computing the solvent-accessible surface area or the electrostatic interaction between the indole group and the rest of the system. Linear parametric models are obtained to predict the maximum emission wavelengths with standard errors of the order 5 nm. In a set of 19 proteins with emission wavelengths ranging from 308 to 352 nm, the best model predicts the maximum wavelength of emission with a standard error of 4.89 nm and a quadratic Pearson correlation coefficient of 0.81. These models can be used for the interpretation of fluorescence spectra of proteins with multiple Trp residues, or for which local Trp environmental...Continue Reading

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Citations

Oct 22, 2020·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Reinier CárdenasCarlos Amero
Apr 24, 2021·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·Khrustalev Vladislav VictorovichAkunevich Anastasia Aleksandrovna
Sep 17, 2019·Journal of Chemical Information and Modeling·Alvaro J LopezLeandro Martínez

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