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Electronic energy transfer in biomacromolecules

L. Cupellini, M. Corbella, B. Mennucci, C. Curutchet.
WIREs Comput. Mol. Sci., 2018, in press, doi: 10.1002/wcms.1392.

Molecular simulations of energy transfer in biomolecules allow overcoming the main limitations of Förster theory: the point dipole approximation, screening effects, and exciton delocalization.

Electronic energy transfer is widely used as a molecular ruler to interrogate the structure of biomacromolecules, and performs a key task in photosynthesis by transferring collected energy through specialized pigment–protein complexes. Förster theory, introduced over 70 years ago, allows linking transfer rates to simple structural and spectroscopic properties of the energy-­‐transferring molecules. In biosystems, however, significant deviations from Förster behavior often arise due to breakdown of the point dipole approximation, dielectric screening effects due to the biological environment, or departure from the weak-­‐coupling regime. In this review, we provide a concise overview of advances in simulations of energy transfer in biomacromolecules that allow overcoming the main limitations of Förster theory.