Summary
The aim of this research is to model
primary energy-- and charge transfer reactions in biological
macromolecules. For this purpose a combination is planned of
(i) non--equilibrium dynamic theories with (ii)
quantum chemical, inhomogeneous electrostatic and
molecular dynamics/normal mode calculations.
The microscopic simulations are expected to provide the parameters needed
in the applications of the dynamic theories.
Application of the theories and simulation methods will be made
to study
ultrafast exciton relaxation and transfer in photosynthetic
antennae,
coupled exciton and electron transfer in the PS-2 reaction center,
(iii) electron transfer in DNA, and
vibrational energy transfer
in proteins.
The research is carried out
in collaboration with the
Knapp Group
of ''Macromolecular Modeling''.
Selected Publications
-
Th. Renger, O. Kühn, J. Voigt, and V. May:
Theory of Pump--Probe--Spectroscopy on the Light Harvesting
Complex of Photosystem II,
J. Phys. Chem. 100, 15654
(1996).
-
Th. Renger and V. May:
Multiple Exciton Effects in Molecular Aggregates: Application
to a Photosynthetic Antenna Complex,
Phys. Rev. Lett. 78 (17), 3406 (1997).
- Th. Renger and V. May:
Ultrafast Exciton Motion in Photosynthetic Antenna Complexes:
The FMO--Complex,
J. Phys. Chem. A 102, 4381 (1998).
- Th. Renger and V. May:
Simulations of Frequency Domain Spectra:
Structure-Function Relationships in Photosynthetic
Pigment--Protein Complexes,
Phys. Rev. Lett. 84, 5228 (2000).
- Th. Renger, V. May and O. Kühn:
Ultrafast Excitation Energy Transfer Dynamics in Photosynthetic
Pigment--Protein Complexes,
Phys. Reports 343, 138 (2001).
- Th. Renger and R. A. Marcus:
Photophysical Properties of PS-2 Reaction Centers
and a Discrepancy in Exciton Relaxation Times,
J. Phys. Chem. B 106, 1809 (2002).
- Th. Renger and R. A. Marcus:
On the Relation of Protein Dynamics and Exciton Relaxation:
An Estimation of the Spectral Density and a Theory
for the Calculation of Optical Spectra,
J. Chem. Phys. 116, 9907 (2002).
- Th. Renger and R. A. Marcus:
Variable--Range Hopping Electron Transfer through
Disordered Bridge States: Application to DNA,
J. Phys. Chem. A 107, 8404 (2003).
- Th. Renger:
Theory of Optical Spectra Involving Charge Transfer States:
Dynamic Localization Predicts a Temperature Dependent Optical Band Shift,
Phys. Rev. Lett. 93, 188101 (2004).
- G. Raszewski, W. Saenger, and Th. Renger:
Theory of optical spectra of photosystem II reaction centers:
Location of the triplet state and the identity of the primary electron donor,
Biophys. J. 88, 986 (2005).
- M. E. Madjet, A. Abdurahman, and Th. Renger:
Interpigment Coulomb couplings from ab--initio transition charges:
Application to strongly coupled pigments in photosynthetic antennae
and reaction centers,
J. Phys. Chem. B 110, 17268 (2006).
- J. Adolphs and Th. Renger:
How proteins trigger excitation energy transfer in
the FMO complex of green sulfur bacteria,
Biophys. J. 91, 2778 (2006).