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White and Colored Noises as Driving Forces of Electron Transfer: The Photolyase Repair Mechanism as a Test Case.

Jacopo FadanniAngela AcocellaFrancesco Zerbetto
Published in: The journal of physical chemistry letters (2019)
We introduce a model to investigate electron transfer where the explicit temporal propagation of the electronic wave function is modified by white and colored noises. Atomic energies are perturbed randomly to determine an electron transfer where the periodic electronic oscillations are greatly smothered and the transfer rates can reach up to the experimental time scale. Application to the photolyase enzyme that repairs the DNA lesions shows that the optimal conditions to reproduce the experimental lifetime are equivalent to a red or Brownian noise acting every 80 fs, that is, of ∼400 cm-1. Two-state model calculations show that the results of the quantum dynamics are robust and intrinsic to the use of noise in the simulations.
Keyphrases
  • electron transfer
  • molecular dynamics
  • density functional theory
  • monte carlo
  • air pollution
  • working memory
  • single molecule
  • circulating tumor
  • nucleic acid