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.
2007
COMPUTATIONAL METHODS IN SCIENCE AND ENGINEERING: Theory and Computation: Old Problems and New Challenges. Lectures Presented at the International Conference on Computational Methods in Science and Engineering 2007 (ICCMSE 2007): VOLUME 1
693
695
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].
De Fusco, G. C.; Altoè, P.; Garavelli, Marco
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11585/59798
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