2016年8月
Quantitative Evaluation of Site Energies and Their Fluctuations of Pigments in the Fenna-Matthews-Olson Complex with an Efficient Method for Generating a Potential Energy Surface
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
- ,
- 巻
- 12
- 号
- 8
- 開始ページ
- 4128
- 終了ページ
- 4137
- 記述言語
- 英語
- 掲載種別
- 研究論文(学術雑誌)
- DOI
- 10.1021/acs.jctc.6b00516
- 出版者・発行元
- AMER CHEMICAL SOC
We develop an efficient method to generate an accurate semiglobal potential energy surface of a molecule in condensed phases with low computational cost. We apply the method to the calculation of the site energies and their fluctuations of bacteriochlorophyll (BChl) a pigments in the Fenna-Matthews-Olson (FMO) complex using the density functional properly describing the ground and excited states of BChl a in solutions in our previous work (J. Phys. Chem. B 2014, 118, 10906-10918). The errors of the potential energies calculated from the present and QM/MM methods are small: similar to 1 kcal/mol for both the ground and excited states. The calculated site energies are in good agreement with the experimentally fitted results. The calculated spectral density also agrees with the experimentally available data. The spectral densities of BChl 2 and BChl 5 are much larger than those of the other five sites. The present method is expected to provide new insights into the efficient excitation energy transfer in light-harvesting antennas.
- リンク情報
- ID情報
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- DOI : 10.1021/acs.jctc.6b00516
- ISSN : 1549-9618
- eISSN : 1549-9626
- Web of Science ID : WOS:000381320200062