Carsten Olbrich, Johan Strümpfer, Klaus Schulten, and Ulrich
Kleinekathoefer.
Theory and simulation of the environmental effects on FMO
electronic transitions.
Journal of Physical Chemistry Letters, 2:1771-1776, 2011.
(PMC: 3144632)
OLBR2011B
Long-lived quantum coherence has been experimentally observed in the Fenna-
Matthews-Olson (FMO) light-harvesting complex. It is much debated which role thermal
effects play and if the observed low-temperature behavior arises also at physiological
temperature. To contribute to this debate we use molecular dynamics simulations to study
the coupling between the protein environment and the vertical excitation energies of
individual bacteriochlorophyll molecules in the FMO complex of the green sulphur
bacterium Chlorobaculum tepidum. The so-called spectral densities, which account for
the environmental influence on the excited state dynamics, are determined from temporal
autocorrelation functions of the energy gaps between ground and first excited states of the
individual pigments. Although the overall shape of the spectral density is found to be
rather similar for all pigments, variations in their magnitude can be seen. Differences
between the spectral densities for the pigments of the FMO monomer and FMO trimer are
also presented.
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