Computational modeling structure and spectra of biological chromophores

Abstract

Modern computational approaches based on quantum mechanical methods to characterize structures and optical spectra of biological chromophores in the gas phase, in solutions and proteins are discussed. Primary attention is paid to the chromophores from the family of the green fluorescent protein (GFP) widely used as a biomarker in living cells. Beyond GFP, photophysical properties of the monomeric teal fluorescent protein (mTFPI) and the kindling fluorescent protein asFP595 are simulated. We apply modern quantum chemical approaches for high level calculations of the structures of the chromophore binding pockets and to estimate spectral bands corresponding to the S₀-S₁ optical transitions. A special attention is paid to evaluate effects of point mutations in the vicinity of the chromophore group. Theoretical data provide important information on the chromophore properties aiming to interpret the results of experimental studies of fluorescent proteins.