Recent experimental and theoretical studies have revealed that the excitation energy transfer (EET) can exhibit coherent characteristics in various photosynthetic systems. However, how the noise-inducing protein helps to maintain the coherence has not been fully elucidated yet. Applying an all-atom nonadiabatic simulation technique will be extremely advantageous for the elucidation, as it can offer detailed views on protein-chromophore interactions. Here, we will present the results of our semiclassical Poisson bracket mapping equation simulations on EET of the Fenna-Matthews-Olson complex. We will show that the chromophore coupling maintained by the protein scaffold is the key factor for governing the coherence. The electrostatic modulations by the protein and the related site energy dispersion have only a limited effect. The role of thermal fluctuations in the chromophore couplings will be additionally inspected in view of EET pathway diversity. Limitations and future aspects of our approach will also be discussed as concluding remarks.

All-atom nonadabatic simulations of excitation energy transfer process in photosynthetic Fenna-Matthews-Olson complex

244th National Meeting (2012)

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