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Insights into Energy Transfer in Light-Harvesting Complex II Through Machine-Learning Assisted Simulations.

Elena BettiPiermarco SaracenoEdoardo CignoniLorenzo CupelliniBenedetta Mennucci
Published in: The journal of physical chemistry. B (2024)
Light-harvesting complex II (LHCII) is the major antenna of higher plants. Energy transfer processes taking place inside its aggregate of chlorophylls have been experimentally investigated with time-resolved techniques, but a complete understanding of the most relevant energy transfer pathways and relative characteristic times remains elusive. Theoretical models to disentangle experimental data in LHCII have long been challenged by the large size and complex nature of the system. Here, we show that a fully first-principles approach combining molecular dynamics and machine learning can be successfully used to reproduce transient absorption spectra and characterize the EET pathways and the involved times.
Keyphrases
  • energy transfer
  • molecular dynamics
  • machine learning
  • quantum dots
  • density functional theory
  • big data
  • artificial intelligence
  • electronic health record
  • deep learning
  • brain injury