Understanding Microbial Rhodopsins by linking Solid-State NMR with computational Approaches

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Membrane proteins of the proteorhodopsin (PR) family are the most abundant retinal-based photoreceptors on this planet. Their function as light-driven proton pump creates a significant contribution to the bioenergetics in marine ecosystems. In addition, they could fulfill an array of additional sensing and regulatory activities. In this project, we will resolve the molecular details of color tuning between green and blue PR as well as red-absorbing mutants at atomic resolution, elucidate structural and electronic changes during the photocycle and dissect the functional role of specific cross-protomer interactions within the native pentamers. This project combines solid-state NMR including dynamic nuclear polarization and light-induced cryo-trapping in the Glaubitz lab, Frankfurt, with QM/MM-based calculations of NMR parameters, absorption spectra and MD simulations in the He lab, Shanghai. In this way, we will be able to connect optical properties with structural and electronic parameters. Such a concerted application of experimental and theoretical approaches will also result in protocols and procedures, which could be applied to other membrane proteins in the future.