Understanding Förster Energy Transfer through the Lens of Molecular Dynamics

J Chem Theory Comput. 2020 Dec 8;16(12):7281-7288. doi: 10.1021/acs.jctc.0c00893. Epub 2020 Nov 25.

Abstract

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.