Physics – Biological Physics
Scientific paper
2006-02-09
Physics
Biological Physics
ReVTeX4, 11 pages, 9 figures, submitted to J. Chem. Phys
Scientific paper
10.1063/1.2210481
A general approach for calculating spectral and optical properties of pigment-protein complexes of known atomic structure is presented. The method, that combines molecular dynamics simulations, quantum chemistry calculations and statistical mechanical modeling, is demonstrated by calculating the absorption and circular dichroism spectra of the B800-B850 BChls of the LH2 antenna complex from Rs. molischianum at room temperature. The calculated spectra are found to be in good agreement with the available experimental results. The calculations reveal that the broadening of the B800 band is mainly caused by the interactions with the polar protein environment, while the broadening of the B850 band is due to the excitonic interactions. Since it contains no fitting parameters, in principle, the proposed method can be used to predict optical spectra of arbitrary pigment-protein complexes of known structure.
Damjanovic Ana
Janosi Lorant
Kosztin Ioan
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