Please use this identifier to cite or link to this item: http://hdl.handle.net/20.500.12779/5030
Title: Properties of the emitting state of the green fluorescent protein resolved at the CASPT2//CASSCF/CHARMM level
Authors: Sinicropi, Adalgisa 
Andruniow, T.
Ferré, N.
Basosi, Riccardo 
Olivucci, Massimo 
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.
Description: 
43110
URI: http://hdl.handle.net/20.500.12779/5030
ISSN: 0002-7863
DOI: 10.1021/ja045269n
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