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Open AccessArticle

Carotenoid-Chlorophyll Interactions in a Photosynthetic Antenna Protein: A Supramolecular QM/MM Approach

Department of Chemistry, University of Connecticut, Storrs, CT 06269-3060, USA
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Molecules 2018, 23(10), 2589; https://doi.org/10.3390/molecules23102589
Received: 28 September 2018 / Revised: 8 October 2018 / Accepted: 9 October 2018 / Published: 10 October 2018
Multichromophoric interactions control the initial events of energy capture and transfer in the light harvesting peridinin-chlorophyll a protein (PCP) from marine algae dinoflagellates. Due to the van der Waals association of the carotenoid peridinin (Per) with chlorophyll a in a unique 4:1 stoichiometric ratio, supramolecular quantum mechanical/molecular mechanical (QM/MM) calculations are essential to accurately describe structure, spectroscopy, and electronic coupling. We show that, by enabling inter-chromophore electronic coupling, substantial effects arise in the nature of the transition dipole moment and the absorption spectrum. We further hypothesize that inter-protein domain Per-Per interactions are not negligible, and are needed to explain the experimental reconstruction features of the spectrum in wild-type PCP. View Full-Text
Keywords: supramolecular QM/MM; PCP; peridinin; chlorophyll a; light harvesting supramolecular QM/MM; PCP; peridinin; chlorophyll a; light harvesting
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MDPI and ACS Style

Guberman-Pfeffer, M.J.; Gascón, J.A. Carotenoid-Chlorophyll Interactions in a Photosynthetic Antenna Protein: A Supramolecular QM/MM Approach. Molecules 2018, 23, 2589.

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