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 / Anzola, Mattia; Sissa, Cristina; Painelli, Anna; Hassanali, Ali A.; Grisanti, Luca. - In: JOURNAL OF CHEMICAL THEORY AND COMPUTATION. - ISSN 1549-9618. - (2020). [10.1021/acs.jctc.0c00893]
Understanding Förster Energy Transfer through the Lens of Molecular Dynamics
Anzola, Mattia;Sissa, Cristina;Painelli, Anna
;
2020-01-01
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.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.