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.
Sinicropi, A., Andruniow, T., Ferré, N., Basosi, R., Olivucci, M. (2005). Properties of the emitting state of the green fluorescent protein resolved at the CASPT2//CASSCF/CHARMM level. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 127(33), 11534-11535 [10.1021/ja045269n].
Properties of the emitting state of the green fluorescent protein resolved at the CASPT2//CASSCF/CHARMM level
SINICROPI, ADALGISA;BASOSI, RICCARDO;OLIVUCCI, MASSIMO
2005-01-01
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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https://hdl.handle.net/11365/26240
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