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- W2010324463 abstract "On-the-fly ab initio molecular dynamics calculations have been performed to investigate the relaxation mechanism of green fluorescent protein chromophore anion under vacuum. The CASSCF surface hopping simulation method based on Zhu-Nakamura theory is applied to present the real-time conformational changes of the target molecule. The static calculations and dynamics simulation results suggest that not only the twisting motion around bridging bonds between imidazolinone and phenoxy groups but the strength mode of C=O and pyramidalization character of bridging atom are major factors on the ultrafast fluorescence quenching process of the isolated chromophore anion. The abovementioned factors bring the molecule to the vicinity of conical intersections on its potential energy surface and to finish the internal conversion process. A Hula-like twisting pattern is displayed during the relaxation process and the entire decay process disfavors a photoswitching pattern which corresponds to cis-trans photoisomerization." @default.
- W2010324463 created "2016-06-24" @default.
- W2010324463 creator A5021641557 @default.
- W2010324463 creator A5029695887 @default.
- W2010324463 creator A5031171238 @default.
- W2010324463 creator A5076422172 @default.
- W2010324463 creator A5087197441 @default.
- W2010324463 date "2014-12-15" @default.
- W2010324463 modified "2023-10-04" @default.
- W2010324463 title "Non-adiabatic dynamics of isolated green fluorescent protein chromophore anion" @default.
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- W2010324463 doi "https://doi.org/10.1063/1.4903241" @default.
- W2010324463 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/25527960" @default.