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Talk by Christian Wiebeler on „Molecular Dynamics and Computational Spectroscopy for Systems in Soft Condensed Phases“
May 29 @ 9:15 am - 10:15 pm
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 calculations1,2 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.