Properties of the emitting state of the green fluorescent protein resolved at the CASPT2//CASSCF/CHARMM level

Journal of the American Chemical Society

Volumn 127, Issue 33, 2005, Pages 11534-11535

  Sinicropi, Adalgisa ^a   Andruniow, Tadeusz ^a,b   Ferré, Nicolas ^a,c   Basosi, Riccardo ^a   Olivucci, Massimo ^a  

^a UNIVERSITY OF SIENA   (Italy)

^b WROCLAW UNIVERSITY OF TECHNOLOGY   (Poland)

^c Institut de Chimie Biologique   (France)

Author keywords

[No Author keywords available]

Indexed keywords

GREEN FLUORESCENT PROTEIN; HYDROGEN; IMIDAZOLINE DERIVATIVE; RHODOPSIN;

ABSORPTION SPECTROSCOPY; ARTICLE; CALCULATION; FLUORESCENCE SPECTROSCOPY; HYDROGEN BOND; MODEL; NONHUMAN; PROTON TRANSPORT; RAMAN SPECTROMETRY;

CRYSTALLOGRAPHY, X-RAY; GREEN FLUORESCENT PROTEINS; LUMINESCENCE; MODELS, CHEMICAL; MODELS, MOLECULAR; QUANTUM THEORY; THERMODYNAMICS;

EID: 23944508561     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja045269n     Document Type: Article

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23. It is found that the observed and computed RR spectra match closely (see SI). As reported in Table 1, while the predicted B state absorption peak is ca. 30 nm blue-shifted with respect to the experiment, the observed ca. 20 nm red-shift of 2+GFP_I with respect to 2+GFP_B is reproduced. The same is true for the emission peak.
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26. max 20 nm red-shifted with respect to 2-W1 (see also SI). Thus, the rest of the protein seems to be able to quench this R96 effect.