Publications 2010-2015

  1. Wolf, S., Freier, E., Cui, Q., Gerwert, K. Infrared spectral marker bands characterizing a transient water wire inside a hydrophobic membrane protein J. Chem. Phys. 141, 22D524 (2014)

  2. Wolf, S., Freier, E., Gerwert, K. A Delocalized Proton-Binding Site within a membrane Protein Biophysical Journal 107 (2014) 174–184

  3. Gerwert, K., Freier, E., Wolf, S. The role of protein-bound water molecules in microbial rhodopsins Biochim. Biophys. Acta 1837 (2014) 606–613

  4. Xia, F., Rudack, T., Cui, Q., Kötting, C., Gerwert, K. Detailed structure of the H2PO4--GDP intermediate in Ras-GAP decoded from FTIR experiments by biomolecular simulations Journal of the American Chemical Society, 136, 20041-20044 (2012)

  5. Güldenhaupt, J., Rudack, T., Bachler, P., Mann, D., Triola, G., Waldmann, H., Kötting, C. and Gerwert, K. N-Ras Forms Dimers at POPC Membranes Biophys. J. 103, 1585-1593 (2012)

  6. Rudack, T., Fei X., Schlitter, J., Kötting, C., Gerwert, K. The role of magnesium for geometry and charge in GTP hydrolysis, revealed by QM/MM simulations Biophysical Journal, July 2012 (103), 293-302

  7. Rudack, T., Fei X., Schlitter, J., Kötting, C., Gerwert, K. Ras and GTPase-activating protein (GAP) drive GTP into a precatalytic state as revealed by combining FTIR and biomolecular simulations Proc. Natl. Acad. Sci., 109, 15295-15300 (2012)

  8. Li, W., Rudack, T., Gerwert, K., Gräter, F., Schlitter, J. Exploring the multi-dimensional free energy surface of phosphoester hydrolysis with constrained QM/MM dynamics J. Chem. Theory Comput. 8, 3596-3604 (2012)

  9. Eisenhauer K., Kuhne J., Ritter E., Berndt, A., Wolf S., Freier E., Bartl F., Hegemann P., Gerwert K. In channelrhodopsin-2 E90 is crucial for ion selectivity and is deprotonated during the photocycle Journal of Biological Chemistry, 287 (9), 6904-6911 (2012)

  10. (german)Gelis, L., Wolf, S., Hatt, H., Neuhaus, E.M., Gerwert, K. Vorhersage der Ligandenerkennung in einem Geruchsrezeptor durch Kombination von ortsgerichteter Mutagenese und dynamischer Homologie-Modellierung Angew. Chem., 124, 1300-1304 (2012) (Coverstory)

  11. (english)Gelis, L., Wolf, S., Hatt, H., Neuhaus, E.M., Gerwert, K. Prediction of a Ligand-Binding Niche within a Human Olfactory Receptor by Combining Site-Directed Mutagenesis with Dynamic Homology Modeling Angew. Chem., 51, 1274-1278 (2012) (Coverstory)

  12. Fei, X., Rudack, T., Kötting, C., Schlitter, J., Gerwert, K. The Specific Normal Modes of GTP in Solution and bound to the Ras Protein: A Detailed Theoretical Analysis Revealed by QM/MM Simulations Phys. Chem. Chem. Phys., 2011, 13, 21451–21460

  13. Schneider, M., Wolf, S., Schlitter, J., Gerwert, K. The structure of active opsin as a basis for identification of GPCR agonists by dynamic homology modelling and virtual screening assays FEBS Letters 585, 3587-3592 (2011)

  14. Strutz-Seebohm, N. Pusch, M., Wolf, S., Stoll, R. Tapken, D., Gerwert, K., Attali, B., Seebohm, G. Structural Basis of Slow Activation Gating in the Cardiac IKs Channel Complex Cell Physiol Biochem 27, 443-452 (2011)

  15. Freier, E., Wolf, S., Gerwert, K. Proton transfer via a transient linear water-molecule chain in a membrane protein PNAS 108 (28), 11435-11439 (2011)

  16. (german)Wolf, S., Freier, E., Potschies, M., Hofmann, E., Gerwert, K. Gerichteter Protonentransfer in Membranproteinen mittels protonierter proteingebundener Wassermoleküle: eine Protonendiode Angew. Chem. 2010, 122, 7041-70461

  17. (english)Wolf, S., Freier, E., Potschies, M., Hofmann, E., Gerwert, K. Directional Proton Transfer in Membrane Proteins Achieved through Protonated Protein-Bound Water Molecules: A Proton Diode Angew. Chem. Int. Ed. 2010, 49, 6889-6893

  18. Schlitter, J. Inelastic QM/MM interaction as a source of entropy? arXiv:1104.4272 (Submitted on 21 Apr 2011)