Structure-based modeling of energy transfer in photosynthesis

Thomas Renger, Mohamed El Amine Madjet, Marcel Schmidt Am Busch, Julian Adolphs, Frank Müh

Research output: Contribution to journalReview article

24 Citations (Scopus)


We provide a minimal model for a structure-based simulation of excitation energy transfer in pigment-protein complexes (PPCs). In our treatment, the PPC is assembled from its building blocks. The latter are defined such that electron exchange occurs only within, but not between these units. The variational principle is applied to investigate how the Coulomb interaction between building blocks changes the character of the electronic states of the PPC. In this way, the standard exciton Hamiltonian is obtained from first principles and a hierarchy of calculation schemes for the parameters of this Hamiltonian arises. Possible extensions of this approach are discussed concerning (i) the inclusion of dispersive site energy shifts and (ii) the inclusion of electron exchange between pigments. First results on electron exchange within the special pair of photosystem II of cyanobacteria and higher plants are presented and compared with earlier results on purple bacteria. In the last part of this mini-review, the coupling of electronic and nuclear degrees of freedom is considered. First, the standard exciton-vibrational Hamiltonian is parameterized with the help of a normal mode analysis of the PPC. Second, dynamical theories are discussed that exploit this Hamiltonian in the study of dissipative exciton motion.

Original languageEnglish
Pages (from-to)367-388
Number of pages22
JournalPhotosynthesis Research
Issue number2-3
Publication statusPublished - 7 Aug 2013



  • Excitonic coupling
  • Förster theory
  • Generalized Förster theory
  • Light-harvesting
  • Modified Redfield theory
  • Pigment-protein complex
  • Redfield theory
  • Site energies
  • Spectral density

ASJC Scopus subject areas

  • Biochemistry
  • Plant Science
  • Cell Biology

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