QM/MM Simulations of Channelrhodopsins - Elucidating Structure and Spectroscopic Properties

The work described in the present thesis considers structural modelling of microbial rhodopsins, to better understand the relation between structural and spectroscopic properties. To achieve that, multi-scale approaches are required, that combine both classical and quantum-chemical ideas (QM/MM). Therefore, we build structural models, optimize their structure, and calculate their UV/vis and vibrational spectra to compare to experimental observations.