1. First principles study of photostability within hydrogen-bonded amino acids.
- Author
-
Marazzi M, Sancho U, Castaño O, and Frutos LM
- Subjects
- Dipeptides chemistry, Models, Molecular, Peptides chemistry, Photochemical Processes, Protein Structure, Secondary, Quantum Theory, Glycine chemistry, Hydrogen Bonding
- Abstract
The photochemistry and photophysics of a two-glycine minimal model is studied at the CASPT2//CASSCF level of theory. Different photoinduced processes are discussed, on the basis of the calculated minimum energy paths and the characterization of the electronic state crossings. Two main processes could provide UV-photostability to the hydrogen-bonded peptide system: (i) forward-backward photoinduced electron/proton transfer involving the H in the hydrogen bond, (ii) singlet-singlet energy transfer between two amino acids, providing ultrafast population of the low-energy n,π* state., (This journal is © the Owner Societies 2011)
- Published
- 2011
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