Energy Flow in the Cryptophyte PE545 Antenna is Directed by Bilin Pigment Conformation

C. Curutchet, V.I. Novoderezhkin, J. Kongsted, A. Munoz-Losa, R. van Grondelle, G.D. Scholes, B. Menucci

Research output: Contribution to JournalArticleAcademicpeer-review


Structure-based calculations are combined with quantitative modeling of spectra and energy transfer dynamics to detemine the energy transfer scheme of the PE545 principal light-harvesting antenna of the cryptomonad Rhodomonas CS24. We use a recently developed quantum-mechanics/molecular mechanics (QM/MM) method that allows us to account for pigment-protein interactions at atomic detail in site energies, transition dipole moments, and electronic couplings. In addition, conformational flexibility of the pigment-protein complex is accounted for through molecular dynamics (MD) simulations. We find that conformational disorder largely smoothes the large energetic differences predicted from the crystal structure between the pseudosymmetric pairs PEB
Original languageEnglish
JournalJournal of Physical Chemistry B
Publication statusPublished - 2012


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