期刊
JOURNAL OF COMPUTATIONAL CHEMISTRY
卷 24, 期 12, 页码 1421-1431出版社
WILEY
DOI: 10.1002/jcc.10308
关键词
green fluorescent protein chromophore; SAC-CI method; excited states; fluorescence; protonation state in the ground state
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. (C) 2003 Wiley Periodicals, Inc.
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