Photoinduced proton transfer as a possible mechanism for highly efficient excited-state deactivation in proteins

Journal of Physical Chemistry Letters

Volumn 1, Issue 1, 2010, Pages 425-428

  Marazzi, Marco ^a   Sancho, Unai ^a   Castaño, Obis ^a   Domcke, Wolfgang ^b   Frutos, Luis Manuel ^a  

^a UNIVERSITY OF ALCALÁ   (Spain)

^b TECHNICAL UNIVERSITY OF MUNICH   (Germany)

Author keywords

General theory; Molecular structure; Quantum chemistry

Indexed keywords

CLOSED SHELLS; GENERAL THEORY; MINIMAL MODEL; PHOTO-INDUCED; PHOTOINDUCED ELECTRONS; PHOTOINDUCED PROCESS; PROTON TRANSFER PROCESS; UV RADIATION;

AMINO ACIDS; ELECTRONIC STRUCTURE; HYDROGEN BONDS; MOLECULAR STRUCTURE; ORGANIC ACIDS; PROTON TRANSFER; QUANTUM THEORY; ULTRAVIOLET RADIATION;

PROTEINS;

EID: 77149176024     PISSN: None     EISSN: 19487185     Source Type: Journal    
DOI: 10.1021/jz900262w     Document Type: Article

References (24)

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21. Complete Active Space Self Consistent Field (CASSCF) was used to determine minimum energy paths by computing analytical gradients, while Complete Active Space Perturbation Theory to Second Order (CASPT2) was employed to compute single-point correction to energy. CASSCF calculations were performed using Gaussian 03 (see http://www.gaussian.com/), while CASPT2 calculations were performed with MOLCAS, version 6.0 (see http://www.teokem.lu.se/molcas/). See Supporting Information for complete references.
22. 3 structure was previously modelled in a ß-turn conformation. After CASSCF geometry optimization, the glycine residue in the middle of the tripeptide was removed, and the remaining two residues were saturated, each one with a hydrogen atom pointing in the direction of the removed glycine backbone (H1 and H2 in Figure 1). The mentioned constraints are set during every geometry optimization. The complete active space was selected in order to include for each peptide unit all p orbitals (2p and 1p*) and one n orbital on the oxygen, with six corresponding electrons, resulting in CAS(12, 8) (12 electrons in 8 orbitals). See Supporting Information for computational details.
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24. The DC vector measures the distortion of the system providing the maximum coupling between the electronic states involved in the crossing. The GD vector measures the distortion of the system leading to the largest variation of the energy difference between the two electronic states involved in the crossing.