Exciton transport in the PE545 complex: insight from atomistic QM/MM-based quantum master equations and elastic network models.

  title={Exciton transport in the PE545 complex: insight from atomistic QM/MM-based quantum master equations and elastic network models.},
  author={Sima Pouyandeh and Stefano Iubini and Sandro Jurinovich and Yasser Omar and Benedetta Mennucci and Francesco Piazza},
  journal={Physical biology},
  volume={14 6},
In this paper, we work out a parameterization of environmental noise within the Haken-Strobl-Reinenker (HSR) model for the PE545 light-harvesting complex, based on atomic-level quantum mechanics/molecular mechanics (QM/MM) simulations. We use this approach to investigate the role of various auto- and cross-correlations in the HSR noise tensor, confirming that site-energy autocorrelations (pure dephasing) terms dominate the noise-induced exciton mobility enhancement, followed by site energy… 

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