title: Properties of the emitting state of the green fluorescent protein resolved at the CASPT2//CASSCF/CHARMM level.
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.
authors.affiliation: Dipartimento di Chimica, Università di Siena, via Aldo Moro I-53100 Siena, Italy.
authors.forename: Adalgisa
authors.initials: A
authors.lastname: Sinicropi
authors.forename: Tadeusz
authors.initials: T
authors.lastname: Andruniow
authors.forename: Nicolas
authors.initials: N
authors.lastname: Ferré
authors.forename: Riccardo
authors.initials: R
authors.lastname: Basosi
authors.forename: Massimo
authors.initials: M
authors.lastname: Olivucci
mesh_terms: D018360:Crystallography, X-Ray; D049452:Green Fluorescent Proteins / Q000737:chemistry*; D049449:Luminescence; D008956:Models, Chemical; D008958:Models, Molecular; D011789:Quantum Theory; D013816:Thermodynamics
chemical_list: D049452:Green Fluorescent Proteins