Molecular Dynamics (MD) simulations are a powerful tool to study the behavior of molecules at the atomic level. A wide range of computational methods have been developed to analyze MD simulations and to extract meaningful information such as transition rates. The purpose of the seminar is to study and extend these methods to determine how transition rates of molecular systems are affected by the pH of the environment [1,2]. The results of this project will be relevant in studying the μ-opioid receptor system, whose activation and the emergence of adverse effects by opioids depend on the pH of the cell membrane within which it resides [3].
The project is highly interdisciplinary and students from physics, chemistry, and mathematics are encouraged to participate.

Website https://www.zib.de/userpage/donati/

Literatur

1. L. Donati, and M. Weber. In: J. Chem. Phys. 157.22 (2022), p. 224103.
2. R. J. Rabben, S. Ray, and M. Weber. In: J. Chem. Phys. 153.11 (2020), p. 114109.
3. G. Del Vecchio, et al. In: Sci. Rep. 9 (2019), p. 19344.