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Accurate modeling of the S0-S1 photo-absorption in biological chromophoresстатья
Информация о цитировании статьи получена из
Web of Science,
Scopus
Дата последнего поиска статьи во внешних источниках: 19 июля 2013 г.
- Авторы: Alexander V Nemukhin, Bochenkova Anastasia V., Bravaya Ksenia B., Alexander A Granovsky
- Сборник: Genetically Engineered and Optical Probes for Biomedical Applications IV
- Серия: PROCEEDINGS OF THE SOCIETY OF PHOTO-OPTICAL INSTRUMENTATION ENGINEERS (SPIE)
- Том: 6449
- Год издания: 2007
- Первая страница: 4490
- DOI: 10.1117/12.699351
- Аннотация: We address the problem of quantitative evaluation of the absorption S-0-S-1 peaks lambda(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 self-consistent 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 S-0-S-1 transitions within only a few nanometers from experimental data.
- Добавил в систему: Боченкова Анастасия Владимировна