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SFB Publication in Nature Communications

Physical details of proton transport within a protein unraveled. Theroretical predictions now confirmed by polarization-resolved experimental IR spectra. SFB 1078 scientists published a joint theoretical and experimental paper in Nature Communications.

News from Feb 19, 2018

Roland Netz (project C1)  and coworkers calculated infrared spectra for protonated and unprotonated water chains, discs, and droplets from ab initio molecular dynamics simulations. They found that the continuum band arises from the nuclei motion near the excess charge, with a long-ranged amplification due to the electronic polarizability. Experimentalists around Joachim Heberle (project B3) measured a pronounced dichroic continuum band in their polarization-resolved light–dark difference spectrum of light-driven proton pump bacteriorhodopsin. Their results suggest that the protonated water cluster responsible for the continuum band of bacteriorhodopsin is oriented perpendicularly to the membrane normal.

Press Release by FU Berlin Nr. 032/2018 (in German)


  1. Daldrop, J.O., Saita, M., Heyden, M., Lorenz-Fonfria, V. A., Heberle. J. & Netz, R. R.: Orientation of non-spherical protonated water clusters revealed by infrared absorption dichroism; Nature Commun. 9, 311 (2018), DOI: 10.1038/s41467-017-02669-9
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