This work presents the results of the computational studies for the photochemical activity of phytochromobilin in vacuo with particular attention to the isomerization of the exocyclic double bonds. The spectroscopic state has been characterized and fully unconstrained optimizations on S1 have been performed to investigate the possible deactivation paths. In fact, while in the protein the mechanism involve the rotation of the C15‐C16 bond only, in isolated conditions (i.e. solvent or vacuo) several possible competing photoisomerization paths have been unveiled, which could recover the system to the ground state.
De Fusco, G.C., Altoè, P., Garavelli, M. (2007). The CIS-TRANS Photoisomerization of the Phytochromobilin. New York : American Institute Of Physics [10.1063/1.2836180].
The CIS-TRANS Photoisomerization of the Phytochromobilin
GARAVELLI, MARCO
2007
Abstract
This work presents the results of the computational studies for the photochemical activity of phytochromobilin in vacuo with particular attention to the isomerization of the exocyclic double bonds. The spectroscopic state has been characterized and fully unconstrained optimizations on S1 have been performed to investigate the possible deactivation paths. In fact, while in the protein the mechanism involve the rotation of the C15‐C16 bond only, in isolated conditions (i.e. solvent or vacuo) several possible competing photoisomerization paths have been unveiled, which could recover the system to the ground state.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
