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Proceedings Paper

Accurate modeling of the S0-S1 photo-absorption in biological chromophores
Author(s): Alexander V. Nemukhin; Anastasia V. Bochenkova; Ksenia B. Bravaya; Alexander A. Granovsky
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Paper Abstract

We address the problem of quantitative evaluation of the absorption S0-S1 peaks &lgr; max of biological chromophores in vacuo by using the state-of-art computational methods of quantum theory. In particularly, we rely on the second order multiconfigurational quasidegenerate perturbation theory (MCQDPT2) following the complete active space selfconsistent field (CASSCF) calculations. The use of augmented effective Hamiltonian operators in the MCQDPT2 framework allows us to correct deficiencies of the standard multistate approaches and to obtain stable saturated solutions for the target low-lying excited states. A high accuracy of the proposed methodology is illustrated for several photoactive protein chromophores in the gas phase including all-trans retinal, green fluorescent protein type chromophores and photoactive yellow protein chromophores. It is shown that our approach provides correct ordering of states and predicts maxima of absorption bands for the S0-S1 transitions within only a few nanometers from experimental data.

Paper Details

Date Published: 14 February 2007
PDF: 5 pages
Proc. SPIE 6449, Genetically Engineered and Optical Probes for Biomedical Applications IV, 64490N (14 February 2007); doi: 10.1117/12.699351
Show Author Affiliations
Alexander V. Nemukhin, M.V. Lomonosov Moscow State Univ. (Russia)
N.M. Emanuel Institute of Biochemical Physics (Russia)
Anastasia V. Bochenkova, M.V. Lomonosov Moscow State Univ. (Russia)
Ksenia B. Bravaya, M.V. Lomonosov Moscow State Univ. (Russia)
Alexander A. Granovsky, M.V. Lomonosov Moscow State Univ. (Russia)

Published in SPIE Proceedings Vol. 6449:
Genetically Engineered and Optical Probes for Biomedical Applications IV
Samuel Achilefu; Alexander Pavlovich Savitsky; Rebekka M. Wachter; Darryl J. Bornhop; Ramesh Raghavachari, Editor(s)

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