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|Title:||Properties of the emitting state of the green fluorescent protein resolved at the CASPT2//CASSCF/CHARMM level||Authors:||Sinicropi, Adalgisa
|Keywords:||Quantum Mechanics/Molecular Mechanics (QM/MM); Green Fluorescent Protein; Computational Photobiology||Issue Date:||2005||Project:||None||Journal:||JOURNAL OF THE AMERICAN CHEMICAL SOCIETY||Abstract:||
A “brute-force” ab initio CASPT2//CASSCF/CHARMM computational approach is employed to investigate the properties of the emitting state of the wild-type green fluorescence protein. The results indicate that the emitting moiety corresponds to a slightly perturbed H2O-chromophore complex. Thus, the protein matrix seems to be designed in such a way to mimic an environment that is more similar to gas-phase than water solution.
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