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Variation of spectral, structural, and vibrational properties within the intrinsically fluorescent proteins family: A density functional study
Author(s) -
Nifosí Riccardo,
Amat Pietro,
Tozzini Valentina
Publication year - 2007
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.20764
Subject(s) - variation (astronomy) , fluorescence , structural variation , density functional theory , chemical physics , chemistry , computational chemistry , physics , optics , biochemistry , gene , genome , astrophysics
We report an extensive (time‐dependent) density functional study of the whole series of the chromophores within the Intrinsically Fluorescent Protein family, in the relevant conformations and protonation states. Over 30 structures are considered, including three newly discovered chromophores (zFP, Kaede, and the Orange variant of DsRed). Ab initio calculations on selected structures are also performed in order to assess the performances of TDDFT along the family. The use of a uniform scheme for all structures allows to establish relationships between the absorption energy and electrostatic, structural or vibrational properties of the chromophores. © 2007 Wiley Periodicals, Inc. J Comput Chem, 2007