Understanding Förster Energy Transfer through the Lens of Molecular Dynamics
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.
| Medienart: |
E-Artikel |
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| Erscheinungsjahr: |
2020 |
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| Erschienen: |
2020 |
| Enthalten in: |
Zur Gesamtaufnahme - volume:16 |
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| Enthalten in: |
Journal of chemical theory and computation - 16(2020), 12 vom: 08. Dez., Seite 7281-7288 |
| Sprache: |
Englisch |
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| Beteiligte Personen: |
Anzola, Mattia [VerfasserIn] |
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| Links: |
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| Themen: |
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| Anmerkungen: |
Date Completed 08.12.2020 Date Revised 14.12.2020 published: Print-Electronic Citation Status PubMed-not-MEDLINE |
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| doi: |
10.1021/acs.jctc.0c00893 |
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| funding: |
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| Förderinstitution / Projekttitel: |
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| PPN (Katalog-ID): |
NLM318044137 |
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| 500 | |a published: Print-Electronic | ||
| 500 | |a Citation Status PubMed-not-MEDLINE | ||
| 520 | |a 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 | ||
| 650 | 4 | |a Journal Article | |
| 700 | 1 | |a Sissa, Cristina |e verfasserin |4 aut | |
| 700 | 1 | |a Painelli, Anna |e verfasserin |4 aut | |
| 700 | 1 | |a Hassanali, Ali A |e verfasserin |4 aut | |
| 700 | 1 | |a Grisanti, Luca |e verfasserin |4 aut | |
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