ArticleThe journal of physical chemistry. A2022
Computation of Förster Resonance Energy Transfer in Lipid Bilayer Membranes.
Article in The journal of physical chemistry. A, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 4 papers.
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Who cites it
4 citing papers in PubMed.
- Local Environmental Effects on Light-Driven COACS catalysis · 2026Article
- Resonance energy transfer in orthogonally arranged chromophores: a question of molecular representation.Physical chemistry chemical physics : PCCP · 2024Article
- Bioinspired photocatalytic systems towards compartmentalized artificial photosynthesis.Communications chemistry · 2023Review
- Red Light Absorption of [ReMolecules (Basel, Switzerland) · 2023Article
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Authors and funding
6 authors.
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Abstract
Calculations of Förster Resonance Energy Transfer (FRET) often neglect the influence of different chromophore orientations or changes in the spectral overlap. In this work, we present two computational approaches to estimate the energy transfer rate between chromophores embedded in lipid bilayer membranes. In the first approach, we assess the transition dipole moments and the spectral overlap by means of quantum chemical calculations in implicit solvation, and we investigate the alignment and distance between the chromophores in classical molecular dynamics simulations. In the second, all properties are evaluated integrally with hybrid quantum mechanical/molecular mechanics (QM/MM) calculations. Both approaches come with advantages and drawbacks, and despite the fact that they do not agree quantitatively, they provide complementary insights on the different factors that influence the FRET rate. We hope that these models can be used as a basis to optimize energy transfers in nonisotropic media.
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