Carles Curutchet
Departament de Fisicoquímica, Facultat de Farmàcia, Universitat de Barcelona, Spain
Jun 3 2015 - 14:00
Research III, Lecture Hall
Abstract:
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.[1] 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,[2] as well as the water-soluble chlorophyll-binding protein (WSCP) of green plants.[3]
[1] G. S. Engel, T. R. Calhoun, E. L. Read, T.-K. Ahn, T. Mancal, Y.-C. Cheng, R.E. Blankenship, G.R. Fleming. Nature 446 (2007) 782; E. Collini, C. Y. Wong, K. E. Wilk, P. M. G. Curmi, P. Brumer, G. D. Scholes. Nature 463 (2010) 644.
[2] C. Curutchet, J. Kongsted, A. Muñoz-Losa, H. Hossein-Nejad, G. D. Scholes, B. Mennucci. J. Am. Chem. Soc. 133 (2011) 3078; C. Curutchet, V. I. Novoderezhkin, J. Kongsted, A. Muñoz-Losa, R. van Grondelle, G. D. Scholes, B. Mennucci. J. Phys. Chem. B 117 (2013) 4263; L. Viani, C. Curutchet, B. Mennucci. J. Phys. Chem. Lett. 4 (2013) 372; L. Viani, M. Corbella, C. Curutchet, E. J. O’Reilly, A. Olaya-Castro, B. Mennucci, Phys. Chem. Chem. Phys. 16 (2014), 16302.
[3] A. Rosnik, C. Curutchet, in preparation.
Further Info:
Prof. Dr. Ulrich Kleinekathöfer
email: u.kleinekathoefer [at] jacobs-university.de
Phone: +49 421 200 3523