Talk by Christian Wiebeler on „Molecular Dynamics and Computational Spectroscopy for Systems in Soft Condensed Phases“

HYP*MOL project leader Christian Wiebeler (project B6) will be speaking as a guest at the working group seminar “Theory, modeling, simulation” on May 29, at 9:15. The talk will be held as part of the Chemnitz theorists’ seminar with Prof. Sibylle Gemming (“Theorie, Modellierung, Simulation”), and it can be attended online or MAIN, Seminarraum C50.001-002. If you would like access to the web conference, please let us know via the following link.

Molecular dynamics is a wide-spread simulation technique, which (i) I have employed to elucidate photochemical and -physical processes based on potentials from electronic structure calculations^1,2 and (ii) can be used to obtain structural insights into biological macromolecules like proteins and DNA using classical force fields. Complementary to this, computational molecular spectroscopy allows to establish structure-property relationships. For example, my calculations aided in assigning chemical shifts and hyperfine couplings to atoms of chromophores inside proteins.^3,4 In this talk, I will give an overview of our recent works from both fields and present a case study, where both approaches were combined.⁵

[1] C. Wiebeler and S. Schumacher, J. Phys. Chem. A 2014, 118, 7816–7823.
[2] C. Wiebeler, et al., J. Phys. Chem. Lett. 2017, 8, 1086–1092.
[3] P. Kurle-Tucholski, et al., J. Magn. Reson. 2023, 353, 107497.
[4] Y. Kim, A. Alia, P. Kurle-Tucholski, C. Wiebeler and J. Matysik, Molecules 2024, 29, 1021.
[5] C. Wiebeler, et al., Angew. Chemie Int. Ed. 2019, 58, 1934–1938.