• Melo*, M. C. R., Bernardi*, R. C., Rudack T., Scheurer, M., Riplinger, C., Phillips, J. C., Maia, J. D. C., Rocha, G. D., Ribeiro, J. V., Stone, J. E., Neese, F., Schulten, K., Luthey-Schulten, Z. NAMD goes quantum: an integrative suite for hybrid simulations. Nature Methods (2018) in press doi:10.1038/nmeth.4638

  • Schlitter, J. The Second Law of Thermodynamics as a Force Law. Entropy (2018) 20(4):234.

  • Guo Q., Lehmer C.*, Martínez-Sánchez A.*, Rudack T*, Beck F., Hartmann H., Pérez Berlanga M., Frottin F., Hipp M., Hart F. U., Edbauer D., Baumeister W., Fernández-Busnadiego R. In Situ Structural Studies of Neuronal C9ORF72 Poly-GA Aggregates Reveal Proteasome Accumulation and Impairment. Cell (2018) 172(4), 696-705.

  • Scheurer, M., Rodenkirch, P., Siggel, M., Bernardi, R. C., Schulten, K., Tajkhorshid E., Rudack T. "PyContact: Rapid, Customizable and Visual Analysis of Non-Covalent Interactions in MD Simulations." Biophysical Journal (2018) 114(3), 577–583 (Cover).

  • Mann, D., Güldenhaupt, J., Schartner, J., Gerwert, K., Kötting, C. "The Protonation States of GTP and GppNHp in Ras Proteins" Journal of Biological Chemistry (2018) 114(3), 577–583.

  • Wehmer M.*, Rudack T.*, Beck F.*, Aufderheide A, Pfeifer G., Plitzko J.,Foerster F., Schulten K., Baumeister W., Sakkata E "Structural insights into the functional cycle of the ATPase module of the 26S proteasome." PNAS (2017) 114(4), 1305-1310.

  • Gerwert K., Mann D., Kötting C. "Common mechanisms of catalysis in small and heterotrimeric GTPases and their respective GAPs" Biol.Chem. (2017) ISSN (Online) 1437-4315, ISSN (Print) 1431-6730 DOI: https://doi.org/10.1515/hsz-2016-0314

  • Massarczyk,M.*, Rudack,T.*, Schlitter, J.,Kuhne,J., Kötting,C., Gerwert,K. Local Mode Analysis: Decoding IR Spectra by Visualizing Molecular Details J. Phys. Chem. B (2017), 121(15), 3483–3492

  • Mann, D., Höweler, U., Kötting, C., Gerwert, K. Elucidation of Single Hydrogen Bonds in GTPases via Experimental and Theoretical Infrared Spectroscopy Biophysical J., (2017) 1 (112), 66-77

  • Mann, D., Teuber, C., Tennigkeit, S.A., Schröter, G., Gerwert, K., Kötting, C. Mechanism of the intrinsic arginine finger in heterotrimeric G proteins PNAS, (2016) 50 (113), E8041-E8050

  • Rudack, T.*, Jenrich, S.*, Brucker, S., Vetter, I.R., Gerwert, K, Kötting, C. Catalysis of GTP hydrolysis by small GTPases at atomic detail by integration of X-ray crystallography, experimental and theoretical IR spectroscopy J. Biol. Chem. (2015) 40 (290) 24079-24090

  • Schröter, G.*, Mann, D.*, Kötting, C., Gerwert, K. Integration of Fourier Transform Infrared Spectroscopy, Fluorescence Spectroscopy, Steady-State Kinetics and Molecular Dynamics Simulations of Gαi1 distinguishes between the GTP Hydrolysis and GDP Release Mechanism J. Biol. Chem. (2015) 290 (28) 17085-17095

  • (german)Kuhne, J., Eisenhauer, K., Ritter, E., Hegemann, P., Gerwert, K., Bartl, F. Die frühe Entstehung der ionenleitenden Pore in Channelrhodopsin-2 Angew. Chem. 2015, 127, 5037-5041

  • (english)Kuhne, J., Eisenhauer, K., Ritter, E., Hegemann, P., Gerwert, K., Bartl, F. Early Formation of the Ion-Conducting Pore in Channelrhodopsin-2 Angew. Chem. Int. Ed. 2015, 54, 4953–4957

    * equal contribution