Lena Eichinger, M.Sc.

Lena Eichinger, M.Sc.

  • 12/2022 - 11/2023: Students' representative and member of the PhD committee

Multiscale simulation of histidine kinase
Histidine kinases catalyse an autophosphorylation reaction, in which the γ-phosphoryl of ATP gets transferred onto a conserved histidine residue.
Histidine kinases catalyse an autophosphorylation reaction, in which the γ-phosphoryl of ATP gets transferred onto a conserved histidine residue.

Kinases are a class of enzymes that play a crucial role in various biochemical processes and are a prototypical example of enzymes that use signalling cascades and conformational gated chemical reactions. In project P5, we investigate histidine kinases as a model system to gain a more comprehensive understanding of these processes. The conformational transition of a histidine kinase leads to the autophosphorylation of a conserved histidine residue through a catalytic process. To study this chemical step, we perform QM/MM simulations that employ DFTB as a quantum mechanical method to simulate the process on a time scale of up to a microsecond. In the future, we want to broaden our spectrum to study the conformational transition in different enzymes and develop a multiscale methodology that is able to switch between coarse-grained and all-atom MD simulations.