From atomistic modeling to excitation transfer and two-dimensional spectra of the FMO light-harvesting complex.

ABSTRACT: The experimental observation of long-lived quantum coherences in the Fenna-Matthews-Olson (FMO) light-harvesting complex at low temperatures has challenged general intuition in the field of complex molecular systems and provoked considerable theoretical effort in search of explanations. Here we report on room-temperature calculations of the excited-state dynamics in FMO using a combination of molecular dynamics simulations and electronic structure calculations. Thus we obtain trajectories for the Hamiltonian of this system which contains time-dependent vertical excitation energies of the individual bacteriochlorophyll molecules and their mutual electronic couplings. The distribution of energies and couplings is analyzed together with possible spatial correlations. It is found that in contr

SUBMITTER: Olbrich C 

PROVIDER: S-EPMC3140161 | biostudies-literature | 2011 Jul

REPOSITORIES: biostudies-literature