Static and Dynamic Disorder in Bacterial Light-Harvesting Complex LH2: A 2DES Simulation Study

Two-dimensional coherent electronic spectroscopy (2DES) is a powerful technique in distinguishing homogeneous and inhomogeneous broadening contributions to the spectral line shapes of molecular transitions induced by environment fluctuations. Using an excitonic model of a double-ring LH2 aggregate,...

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Bibliographic Details
Published in:The journal of physical chemistry. B 2014-07, Vol.118 (27), p.7533-7540
Main Authors: Rancova, Olga, Abramavicius, Darius
Format: Article
Language:English
Subjects:
Anharmonicity
Bacteria
Computer simulation
Electronics
Fluctuation
Harmonics
Pigments
Two dimensional
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Summary:Two-dimensional coherent electronic spectroscopy (2DES) is a powerful technique in distinguishing homogeneous and inhomogeneous broadening contributions to the spectral line shapes of molecular transitions induced by environment fluctuations. Using an excitonic model of a double-ring LH2 aggregate, we perform simulations of its 2DES spectra and find that the model of a harmonic environment cannot provide a consistent set of parameters for two temperatures: 77 K and room temperature. This indicates the highly anharmonic nature of protein fluctuations for the pigments of the B850 ring. However, the fluctuations of B800 ring pigments can be assumed as harmonic in this temperature range.
ISSN:1520-6106
1520-5207
DOI:10.1021/jp5043156