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Electronic excitations of the green fluorescent protein chromophore in its protonation states: SAC/SAC-CI study

✍ Scribed by Abhijit K. Das; Jun-Ya Hasegawa; Tomoo Miyahara; Masahiro Ehara; Hiroshi Nakatsuji

Publisher
John Wiley and Sons
Year
2003
Tongue
English
Weight
163 KB
Volume
24
Category
Article
ISSN
0192-8651

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✦ Synopsis

Abstract

Two ground‐state protonation forms causing different absorption peaks of the green fluorescent protein chromophore were investigated by the quantum mechanical SAC/SAC‐CI method with regard to the excitation energy, fluorescence energy, and ground‐state stability. The environmental effect was taken into account by a continuum spherical cavity model. The first excited state, HOMO‐LUMO excitation, has the largest transition moment and thus is thought to be the source of the absorption. The neutral and anionic forms were assigned to the protonation states for the experimental A‐ and B‐forms, respectively. The present results support the previous experimental observations. © 2003 Wiley Periodicals, Inc. J Comput Chem 24: 1421–1431, 2003

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