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Alexander Nemukhin, Igor Topol, Jack Collins and Maria Khrenova Quantum chemistry in studies of fluorescent and photosensing proteins International Journal of Quantum Chemistry 113

Version of Record online: 26 FEB 2013 | DOI: 10.1002/qua.24419

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This Perspective describes some of the recent successes in modeling properties of chromophore containing domains of proteins capable to respond to visible light by using quantum chemistry methods. Applications to two classes of such proteins are considered: those of the green fluorescent protein family with the chromophores derived from the hydroxybenzylidene-imidazolinone and those containing the flavin-based chromophore. The major emphasis is on applications of economic computational strategies to estimate geometry configurations and electronic excitation energies.

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