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