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- W2469760199 abstract "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: ∼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." @default.
- W2469760199 created "2016-07-22" @default.
- W2469760199 creator A5007756230 @default.
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- W2469760199 date "2016-07-14" @default.
- W2469760199 modified "2023-10-16" @default.
- W2469760199 title "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" @default.
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- W2469760199 doi "https://doi.org/10.1021/acs.jctc.6b00516" @default.
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