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Understanding Förster Energy Transfer through the Lens of Molecular Dynamics

Anzola, Mattia; Sissa, Cristina; Painelli, Anna; Hassanali, Ali; Grisanti, Luca (2020) Understanding Förster Energy Transfer through the Lens of Molecular Dynamics. Journal of Chemical Theory and Computation, 16 (12). pp. 7281-7288. ISSN 1549-9618

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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.

Item Type: Article
Uncontrolled Keywords: Fluorescence resonance energy transfer; energy transfer; multiscale modeling
Subjects: NATURAL SCIENCES > Physics > Atomic and Molecular Physics
NATURAL SCIENCES > Physics > Condensed Matter Physics
NATURAL SCIENCES > Physics > Biophysics and Medical Physics
NATURAL SCIENCES > Chemistry > Physical Chemistry
Divisions: Theoretical Physics Division
Depositing User: Luca Grisanti
Date Deposited: 07 Dec 2021 21:44
DOI: 10.1021/acs.jctc.0c00893

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