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- W1978244328 abstract "Harvesting sun light to gain energy for life is initially done by light-harvesting antenna complexes containing chlorophyll and carotenoid molecules. Starting from the available crystal structure of the light-harvesting systems 2 (LH2) of purple bacterium, we applied all-atom classical molecular-dynamics (MD) simulations to the LH2 ring embedded in a membrane. Thus obtained thermal fluctuations of the nuclear positions provide the input for quantum chemical calculations. To obtain the energies of the Qy excited states of the single Bacteriochlorophyll (BChl) molecules, the semi-empirical ZINDO/CIS method is used to be able to analyze longer time series as was previously possible with the CIS method [1,2]." @default.
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- W1978244328 date "2010-01-01" @default.
- W1978244328 modified "2023-10-03" @default.
- W1978244328 title "Calculation of optical Properties from Molecular-Dynamics Simulations of Light-Harvesting Systems" @default.
- W1978244328 doi "https://doi.org/10.1016/j.bpj.2009.12.933" @default.
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