Estimation of absolute and relative entropies of macromolecules using the covariance matrix J Schlitter Chemical physics letters 215 (6), 617-621, 1993 | 716 | 1993 |
Targeted molecular dynamics: a new approach for searching pathways of conformational transitions J Schlitter, M Engels, P Krüger Journal of molecular graphics 12 (2), 84-89, 1994 | 597 | 1994 |
Targeted molecular dynamics simulation of conformational change-application to the T↔ R transition in insulin J Schlitter, M Engels, P Krüger, E Jacoby, A Wollmer Molecular Simulation 10 (2-6), 291-308, 1993 | 502 | 1993 |
IR spectra of phosphate ions in aqueous solution: predictions of a DFT/MM approach compared with observations M Klähn, G Mathias, C Kötting, M Nonella, J Schlitter, K Gerwert, P Tavan The Journal of Physical Chemistry A 108 (29), 6186-6194, 2004 | 191 | 2004 |
Dynamics of water molecules in the bacteriorhodopsin trimer in explicit lipid/water environment C Kandt, J Schlitter, K Gerwert Biophysical journal 86 (2), 705-717, 2004 | 98 | 2004 |
Free energy as the potential of mean constraint force T Mülders, P Krüger, W Swegat, J Schlitter The Journal of chemical physics 104 (12), 4869-4870, 1996 | 98 | 1996 |
Ras and GTPase-activating protein (GAP) drive GTP into a precatalytic state as revealed by combining FTIR and biomolecular simulations T Rudack, F Xia, J Schlitter, C Kötting, K Gerwert Proceedings of the National Academy of Sciences 109 (38), 15295-15300, 2012 | 97 | 2012 |
Calculation of pathways for the conformational transition between the GTP‐ and GDP‐bound states of the Ha‐ras‐p21 protein: Calculations with explicit solvent … J Fernando Díaz, B Wroblowski, J Schlitter, Y Engelborghs Proteins: Structure, Function, and Bioinformatics 28 (3), 434-451, 1997 | 81 | 1997 |
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 M Klähn, J Schlitter, K Gerwert Biophysical journal 88 (6), 3829-3844, 2005 | 77 | 2005 |
The role of magnesium for geometry and charge in GTP hydrolysis, revealed by quantum mechanics/molecular mechanics simulations T Rudack, F Xia, J Schlitter, C Kötting, K Gerwert Biophysical journal 103 (2), 293-302, 2012 | 72 | 2012 |
MD simulation of protein-ligand interaction: formation and dissociation of an insulin-phenol complex W Swegat, J Schlitter, P Krüger, A Wollmer Biophysical Journal 84 (3), 1493-1506, 2003 | 72 | 2003 |
A new concise expression for the free energy of a reaction coordinate J Schlitter, M Klähn The Journal of chemical physics 118 (5), 2057-2060, 2003 | 58 | 2003 |
Dependence of catalysis and CO2/O2 specificity of Rubisco on the carboxy-terminus of the large subunit at different temperatures G Zhu, RG Jensen, HJ Bohnert, GF Wildner, J Schlitter Photosynthesis Research 57, 71-79, 1998 | 53 | 1998 |
A statistical mechanical treatment of fatty acyl chain order in phospholipid bilayers and correlation with experimental data. A. Theory JP Meraldi, J Schlitter Biochimica et Biophysica Acta (BBA)-Biomembranes 645 (2), 183-192, 1981 | 53 | 1981 |
Role of the arginine finger in Ras· RasGAP revealed by QM/MM calculations H te Heesen, K Gerwert, J Schlitter FEBS letters 581 (29), 5677-5684, 2007 | 52 | 2007 |
A statistical mechanical treatment of fatty acyl chain order in phospholipid bilayers and correlation with experimental data. B. Dipalmitoyl-3-sn-phosphatidylcholine JP Meraldi, J Schlitter Biochimica et Biophysica Acta (BBA)-Biomembranes 645 (2), 193-210, 1981 | 52 | 1981 |
Estimation of protein–ligand unbinding kinetics using non-equilibrium targeted molecular dynamics simulations S Wolf, M Amaral, M Lowinski, F Vallée, D Musil, J Güldenhaupt, ... Journal of Chemical Information and Modeling 59 (12), 5135-5147, 2019 | 49 | 2019 |
Distance-type reaction coordinates for modelling activated processes J Schlitter, W Swegat, T Mülders Molecular modeling annual 7, 171-177, 2001 | 48 | 2001 |
Modelling pathways of alpha-chymotrypsin activation and deactivation. B Wroblowski, JF Diaz, J Schlitter, Y Engelborghs Protein engineering 10 (10), 1163-1174, 1997 | 48 | 1997 |
Simulations of a G protein-coupled receptor homology model predict dynamic features and a ligand binding site S Wolf, M Böckmann, U Höweler, J Schlitter, K Gerwert FEBS letters 582 (23-24), 3335-3342, 2008 | 43 | 2008 |