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A multiscale approach to the dynamics of resonant energy transfer (RET) is presented, combining DFT and TD-DFT results on the energy donor ( D ) and acceptor ( A ) moieties with an extensive equilibrium and non-equilibrium molecular dynamics (MD) analysis of a bound D - A pair in solution to build a coarse-grained kinetic model. We demonstrate that a thorough MD study is needed to properly address RET: the enormous configuration space visited by the system cannot be reliably sampled accounting only for a few representative configurations. Moreover, the conformational motion of the RET pair, occurring in a similar time scale as the RET process itself, leads to a sizable increase of the overall process efficiency.

Understanding Förster Energy Transfer through the Lens of Molecular Dynamics