Publications before 2010

  1. te Heesen, H., Gerwert, K. and Schlitter, J. Role of the arginine finger in Ras-RasGAP revealed by QM/MM calculations FEBS Lett. 581: 5677-5684, 2007; doi:10.1016/j.febslet.2007.11.026

  2. Burisch, Markwick, P. R. L., Doltsinis, N. L. and Schlitter, J. The 'dynamic distance' reaction coordinate for competing bonds: applications in classical and ab initio simulations 2007, J. Chem. Theor. Comp., doi: 10.1021/ct700170t

  3. Burisch, C., Wildner, G.F. and Schlitter, J. Bioinformatic tools uncover Rubisco's C-terminal strand as hot-spot for specificity-enhancing mutations FEBS Letters 581: 741-748, 2007; doi:10.1016/j.febslet.2007.01.043

  4. Markwick, P. R. L., Doltsinis, N. L. and Schlitter, J. Probing irradiation induced DNA damage mechanisms using excited state Car-Parrinello molecular dynamics J. Chem. Phys. 126: 045104, 2007

  5. Schlitter, J. The increase of entropy upon release of a constraint in classical systems Mol. Phys. 104: 2829-2834, 2006

  6. te Heesen, H., Schlitter, A. M. and Schlitter, J. Empirical rules facilitate the search for binding sites on protein surfaces J. Mol. Graph. Mod. 25: 671-679, 2006; doi:10.1016/j.jmgm.2006.05.005

  7. Klähn, M., Schlitter, J. and Gerwert, K. Theoretical IR spectroscopy based on QM/MM calculations provides changes in charge distribution, bond lengths and bond angles of the GTP ligand induced by the Ras-protein Biophys. J., 88:3829-3844, 2005

  8. Klähn, M., Mathias, G., Kotting, C., Nonella, M., Schlitter, J., Gerwert, K., and Tavan, P. IR spectra of phosphate ions in solution: Prediction of a DFT/MM approach compared with observations J. Phys. Chem. A, 108: 6186-6194, 2004

  9. Kandt, C., Gerwert, K., and Schlitter, J. Water Dynamics Simulation as a Tool for Probing Proton Transfer Pathways in a Heptahelical Membrane Protein Proteins, 58:528-532, 2005

  10. Kandt, C., Schlitter, J., and Gerwert, K. Dynamics of Water Molecules in the Bacteriorhodopsin Trimer in Explicit Lipid/Water Environment Biophys. J., 86: 705-717, 2004

  11. Schlitter, J. and Klähn, M. A new concise expression for the free energy of a reaction coordinate J. Chem. Phys. 118 (5), 2057-60, 2003

  12. Schlitter, J. and Klähn, J. The free energy of a reaction coordinate at multiple constraints: A concise formulation J. Mol. Phys. 101, 3439-44, 2003

  13. Swegat, W., Schlitter, J., Krüger, P., and Wollmer, A. MD Simulation of Protein-ligand Interaction: Formation and Dissociation of an Insulin-phenol Complex Biophys. J. 84: 1493- 1506, 2003

  14. Berzborn, R.J. and Schlitter, J. Does the F1 ATPase subunit gamma turn in the wrong direction? FEBS Letters 533, 1-8, 2002

  15. Wildner, G.F., Schlitter, J., Szczepaniak, A., and Bartoszewski, R. Rubisco of a thermophyllic cyanobacterium - Thermosynechococcus elongatus in: Biotechnology and Bioengineering of CO2 fixation Rec. Res. Dev. Biotech. Bioeng., 73-88, 2002

  16. Schlitter, J. and Wildner, G.F. Rubisco: Partnerwahl mit (r)evolutionärem Trick RUBIN 2/01, 12-17, 2001

  17. Schlitter, J., Swegat, W. and Mülders, T. Distance type reaction coordinates for modeling activated processes J. Mol. Mod, 7(6):171-177, 2001

  18. Schlitter, J and Wildner, G.F. The kinetics of conformation change as a determinant of Rubisco's specificity Photosynth. Res., 67:7-13, 2000

  19. Schlitter, J. Molekulardynamik-Simulation von Makromolekülen Nachr. Chemie, 48: 301-5, 2000