Departament de Fisicoquímica, Facultat de Farmàcia, Universitat de Barcelona, Spain
Jun 3 2015 - 14:00
Research III, Lecture Hall
The observation of long-lived quantum coherence effects in several pigment-protein complexes has spurred a heated debate on their actual role in the photosynthetic light-harvesting process. Besides their impact, for example, in the overall efficiency of the process, the more fundamental question addressing their molecular basis in a biological disordered environment remains unclear. Several hypotheses have been suggested, which underscore the key role that the biological environment plays in the process.
Here, we overview a novel polarizable QM/MM methodology we have developed to investigate the role of the environment in the light-harvesting properties of photosynthetic pigment-protein complexes. A unique feature of such methodology is that it allows a consistent incorporation of the effects of the environment in atomic detail, including explicit polarization effects, in the key ingredients needed in quantitative models of light-harvesting: site energies, electronic couplings, and the spectral density of pigment-protein coupling. We show promising results obtained from this methodology to the study of the phycoerythrin 545 (PE545) antenna of cryptophyte algae, as well as the water-soluble chlorophyll-binding protein (WSCP) of green plants.
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 A. Rosnik, C. Curutchet, in preparation.
Prof. Dr. Ulrich Kleinekathöfer
email: u.kleinekathoefer [at] jacobs-university.de
Phone: +49 421 200 3523