| On the mechanism of hydrolysis of phosphate monoesters dianions in solutions and proteins M Klähn, E Rosta, A Warshel Journal of the American Chemical Society 128 (47), 15310-15323, 2006 | 223 | 2006 |
| On possible pitfalls in ab initio quantum mechanics/molecular mechanics minimization approaches for studies of enzymatic reactions M Klähn, S Braun-Sand, E Rosta, A Warshel The Journal of Physical Chemistry B 109 (32), 15645-15650, 2005 | 194 | 2005 |
| Towards accurate ab initio QM/MM calculations of free-energy profiles of enzymatic reactions E Rosta, M Klähn, A Warshel The Journal of Physical Chemistry B 110 (6), 2934-2941, 2006 | 186 | 2006 |
| 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 | 170 | 2004 |
| On the different roles of anions and cations in the solvation of enzymes in ionic liquids M Klähn, GS Lim, A Seduraman, P Wu Physical Chemistry Chemical Physics 13 (4), 1649-1662, 2011 | 157 | 2011 |
| What determines the miscibility of ionic liquids with water? Identification of the underlying factors to enable a straightforward prediction M Klähn, C Stüber, A Seduraman, P Wu The Journal of Physical Chemistry B 114 (8), 2856-2868, 2010 | 114 | 2010 |
| What Determines CO2 Solubility in Ionic Liquids? A Molecular Simulation Study M Klahn, A Seduraman The Journal of Physical Chemistry B 119 (31), 10066-10078, 2015 | 101 | 2015 |
| Magnesium-cationic dummy atom molecules enhance representation of DNA polymerase β in molecular dynamics simulations: Improved accuracy in studies of structural features and … P Oelschlaeger, M Klahn, WA Beard, SH Wilson, A Warshel Journal of molecular biology 366 (2), 687-701, 2007 | 97 | 2007 |
| How ion properties determine the stability of a lipase enzyme in ionic liquids: A molecular dynamics study M Klähn, GS Lim, P Wu Physical Chemistry Chemical Physics 13 (41), 18647-18660, 2011 | 90 | 2011 |
| 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 | 71 | 2005 |
| Impact of ionic liquids in aqueous solution on bacterial plasma membranes studied with molecular dynamics simulations GS Lim, J Zidar, DW Cheong, S Jaenicke, M Klähn The Journal of Physical Chemistry B 118 (35), 10444-10459, 2014 | 59 | 2014 |
| 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 | 55 | 2003 |
| Mobility and association of ions in aqueous solutions: the case of imidazolium based ionic liquids M Bešter-Rogač, MV Fedotova, SE Kruchinin, M Klähn Physical Chemistry Chemical Physics 18 (41), 28594-28605, 2016 | 46 | 2016 |
| Transformations in plasma membranes of cancerous cells and resulting consequences for cation insertion studied with molecular dynamics M Klähn, M Zacharias Physical Chemistry Chemical Physics 15 (34), 14427-14441, 2013 | 45 | 2013 |
| A force field for guanidinium-based ionic liquids that utilizes the electron charge distribution of the actual liquid: A molecular simulation study M Klähn, A Seduraman, P Wu The Journal of Physical Chemistry B 112 (35), 10989-11004, 2008 | 45 | 2008 |
| How the spontaneous insertion of amphiphilic imidazolium-based cations changes biological membranes: a molecular simulation study GS Lim, S Jaenicke, M Klähn Physical Chemistry Chemical Physics 17 (43), 29171-29183, 2015 | 44 | 2015 |
| The free energy of a reaction coordinate at multiple constraints: a concise formulation J Schlitter, M Klähn Molecular Physics 101 (23-24), 3439-3443, 2003 | 35 | 2003 |
| A model for self-diffusion of guanidinium-based ionic liquids: a molecular simulation study M Klähn, A Seduraman, P Wu The Journal of Physical Chemistry B 112 (44), 13849-13861, 2008 | 31 | 2008 |
| Extraction of tryptophan with ionic liquids studied with molecular dynamics simulations A Seduraman, P Wu, M Klähn The Journal of Physical Chemistry B 116 (1), 296-304, 2012 | 28 | 2012 |
| Proton transfer between tryptophan and ionic liquid solvents studied with molecular dynamics simulations M Klähn, A Seduraman, P Wu The Journal of Physical Chemistry B 115 (25), 8231-8241, 2011 | 25 | 2011 |
