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URN: urn:nbn:de:swb:90-380165

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

Welke, Kai

Abstract:
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.


Zugehörige Institution(en) am KIT Institut für Physikalische Chemie (IPC)
Publikationstyp Hochschulschrift
Jahr 2013
Sprache Englisch
Identifikator KITopen ID: 1000038016
Verlag Karlsruhe
Abschlussart Dissertation
Fakultät Fakultät für Chemie und Biowissenschaften (CHEM-BIO)
Institut Institut für Physikalische Chemie (IPC)
Prüfungsdaten 20.12.2013
Referent/Betreuer Prof. M. Elstner
Schlagworte QM/MM, channelrhodopsin, simulation, color tuning
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