Molecular Dynamics and Computational Spectroscopy for Systems in Soft Condensed Phase

C. Wiebeler

Molecular dynamics is a wide-spread simulation technique, which (i) we have employed to elucidate photophysical processes based on potentials from electronic structure calculations [1] and (ii) can be used to obtain structural insights into biological macromolecules like proteins [2] and DNA [3] using classical force fields. Complementary to this, computational molecular spectroscopy allows to establish structure-property relationships. For example, our calculations helped to assign chemical shifts and hyperfine couplings to atoms of chromophores [4]. We have also combined both in the framework of quantum mechanics/molecular mechanics (QM/MM) simulations to understand the molecular origin of the difference in optical absorption between the photoproduct (Pg) and dark state (Pr) of the photoreceptor protein Slr1393 [5]. Currently, we are working on unraveling the mechanisms leading to thermally activated delayed fluorescence in donor-acceptor cyanoarenes [6] and on the parameterization of metal ions, which is a prerequisite for classical MD simulations.

1. C. Wiebeler et al., J. Phys. Chem. Lett. 2017 8, 1086–1092.
2. S. Dürauer et al., Nat. Commun. 2025 5422.
3. K. R. Storm et al., Nucleic Acids Res. (under revision).
4. P. Kurle-Tucholski et al., J. Magn. Reson. 2023 353, 107497.
5. C. Wiebeler et al., Angew. Chemie Int. Ed. 2019 58, 1934–1938.
6. A. Morgenstern et al., Adv. Opt. Mater. 2025 e01504.

 Dr. Christian Wiebeler