Gas-phase infrared spectrum of the anionic GFP-chromophore

Almasian, Mitra; Grzetic, Josipa; Berden, Giel; Bakker, Bert H.; Buma, Wybren Jan

doi:10.1016/j.ijms.2012.08.017

Cited by 12 publications

(16 citation statements)

References 38 publications

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“…This clarifies the role of the protein matrix during excitation and vibrational relaxation. Hopefully, our analyses provide additional information on previous results [9,10,[13][14][15][16][17][18] and are useful in understanding the process of vibrational relaxation in a qualitative way. It would be nevertheless interesting to consider the vibrational superexchange [32][33][34][35] in this process.…”

Section: Discussionmentioning

confidence: 66%

“…Motivated by our letter and other results [7][8][9][10][11][12], thoretically we proceeded further to investigate the vibrational modes of the chromophore between the ground (S0), vertical excited state(S1) and stable excited state (S2). Although many groups have investigated the vibrational spectra of the GFP chromophore [9,10,[13][14][15][16][17][18], an assignment of the vibrational spectra to different normal modes is lacking. In this Letter, we report a detailed normal-mode analysis of the neutral GFP chromophore in its S0, S1 and S2 excited states and interpret the change of the distribution of normal modes between the states.…”

Section: Introductionmentioning

confidence: 99%

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Normal modes and the Duschinsky mixing of the ground- and excited-state vibrations of the green fluorescent protein chromophore

Gnanasekaran

2013

Chemical Physics Letters

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Section: Discussionmentioning

confidence: 66%

Section: Introductionmentioning

confidence: 99%

Normal modes and the Duschinsky mixing of the ground- and excited-state vibrations of the green fluorescent protein chromophore

Gnanasekaran

2013

Chemical Physics Letters

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“…Previous experimental and computational studies also indicated that the vibrational progression in this frequency region is dominated mainly by in‐plane stretching modes that are localized over the imidazolinone or phenolate portions of chromophore, rather than being delocalized over the entire chromophore 44–48. The CO stretchings are distributed in three modes with frequencies in the range 1600–1700 cm −1 and have very small activity in the absorption spectrum.…”

Section: Resultsmentioning

confidence: 93%

Thiocyanato Coordination Polymers with Isomeric Coordination Networks – Synthesis, Structures, and Magnetic Properties

et al. 2015

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In this work we present the vibrationally resolved optical absorption spectrum of p‐hydroxybenzylidene‐2,3‐dimethylimidazolinone (HBDI), the green fluorescent protein (GFP) chromophore, computed at several levels of theory, including time‐dependent DFT with various functionals and basis sets, CASSCF, CASPT2 and XMCQDPT2. We also investigated what happens to the spectrum if the ground‐ and excited‐state geometries are optimized at different levels of theory (mixed approach), as has been used previously. The vibrationally resolved absorption spectra obtained by DFT, CASPT2 and XMCQDPT2 are very similar and consist of a main absorption peak and a shoulder that is ∼1500 cm−1 higher in energy. The vibrational progression increases moderately with temperature. These spectra are in qualitative agreement with experimental action spectra, but much narrower and lack the long tail in the blue, even at high temperatures. Because our calculated emission spectra, which are equally narrow, are in good agreement with the emission of green fluorescent protein at 253 K, we argue that the action spectrum are too broad to be considered as the absorption spectrum. The CASSCF method and the mixed approaches overestimate the vibrational progressions with respect to CAM‐B3LYP, CASPT2 and XMCQDPT2, due to inaccuracies in the geometric S0→S1 displacements. Finally, we computed the vibronic spectra of four chromophore analogues with different substitutions on the rings and found that these substitutions hardly affect the lineshape in vacuum.

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“…The latter is predicted to produce the species of the chromophore that has the so-called “B” (477 nm) excitation peak and 508 nm emission peak. 40 …”

Section: Resultsmentioning

confidence: 99%

Mispacking and the Fitness Landscape of the Green Fluorescent Protein Chromophore Milieu

et al. 2017

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The autocatalytic maturation of the chromophore in green fluorescent protein (GFP) was thought to require the precise positioning of the side chains surrounding it in the core of the protein, many of which are strongly conserved among homologous fluorescent proteins. In this study, we screened for green fluorescence in an exhaustive set of point mutations of seven residues that make up the chromophore microenvironment, excluding R96 and E222 because mutations at these positions have been previously characterized. Contrary to expectations, nearly all amino acids were tolerated at all seven positions. Only four point mutations knocked out fluorescence entirely. However, chromophore maturation was found to be slower and/or fluorescence reduced in several cases. Selected combinations of mutations showed nonadditive effects, including cooperativity and rescue. The results provide guidelines for the computational engineering of GFPs.

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Gas-phase infrared spectrum of the anionic GFP-chromophore

Cited by 12 publications

References 38 publications

Normal modes and the Duschinsky mixing of the ground- and excited-state vibrations of the green fluorescent protein chromophore

Normal modes and the Duschinsky mixing of the ground- and excited-state vibrations of the green fluorescent protein chromophore

Thiocyanato Coordination Polymers with Isomeric Coordination Networks – Synthesis, Structures, and Magnetic Properties

Mispacking and the Fitness Landscape of the Green Fluorescent Protein Chromophore Milieu

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