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Inverted Solvatochromic Stokes Shift in GFP-like Chromophores with Extended Conjugation
Hang Hu,Charles H. Wolstenholme,Xin Zhang*,Xiaosong Li*
Author NameAffiliationE-mail
Hang Hu Department of Chemistry, University of Washington, Seattle, WA 98195  
Charles H. Wolstenholme Department of Chemistry, The Pennsylvania State University, University Park, PA 16802  
Xin Zhang* Department of Chemistry, The Pennsylvania State University, University Park, PA 16802 xuz31@psu.edu 
Xiaosong Li* Department of Chemistry, University of Washington, Seattle, WA 98195 xsli@uw.edu 
Abstract:
Chromophore structures inspired by natural green fluorescent protein (GFP) play an important role in the field of bio-imaging. In this work, photochemical properties of a new class of GFP-like chromophores are investigated using computational approaches. Thermodynamically stable isomers are identified in vacuum and in solvent. Spectral Stokes shifts are computed and compared to experiments. An inverted solvatochromic shift between absorption and emission emerging in this new class of GFP-like chromophores is observed, and attributed to the stabilized charge transfer and inhibited rotational structural reorganization in solvent.
Key words:  Green fluorescent protein  Solvatochromic shift  Stokes shift  Time-dependent density functional theory  Polarizable continuum model
FundProject:This work was supported by US National Science Foundation (CHE-1565520) to X. Li, Burroughs Wellcome Fund Career Award at the Scientific Interface to X. Zhang, Paul Berg Early Career Professorship to X. Zhang, Lloyd and Dottie Huck Early Career Award to X. Zhang, and the Sloan Research Fellowship to X. Zhang. This work was facilitated through the use of advanced computational, storage, and networking infrastructure provided by the Hyak supercomputer system and funded by the STF at the University of Washington and the National Science Foundation (MRI-1624430).
具有延长共轭的绿色发光蛋白生色团的反向溶剂化斯托克斯(Stokes)位移
胡航,CharlesH.Wolstenholme,张鑫*,李晓松*
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DOI:10.1063/1674-0068/31/cjcp1806160
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