| Born−Oppenheimer ab Initio QM/MM Dynamics Simulations of Na+ and K+ in Water: From Structure Making to Structure Breaking Effects A Tongraar, KR Liedl, BM Rode The Journal of Physical Chemistry A 102 (50), 10340-10347, 1998 | 244 | 1998 |
| Prediction of the structure of human Janus kinase 2 (JAK2) comprising the two carboxy-terminal domains reveals a mechanism for autoregulation K Lindauer, T Loerting, KR Liedl, RT Kroemer Protein engineering 14 (1), 27-37, 2001 | 219 | 2001 |
| A QM/MM simulation method applied to the solution of Li+ in liquid ammonia T Kerdcharoen, KR Liedl, BM Rode Chemical physics 211 (1-3), 313-323, 1996 | 196 | 1996 |
| How to optimize shape-based virtual screening: choosing the right query and including chemical information J Kirchmair, S Distinto, P Markt, D Schuster, GM Spitzer, KR Liedl, ... Journal of chemical information and modeling 49 (3), 678-692, 2009 | 191 | 2009 |
| Solvation of Ca2+ in Water Studied by Born−Oppenheimer ab Initio QM/MM Dynamics A Tongraar, KR Liedl, BM Rode The Journal of Physical Chemistry A 101 (35), 6299-6309, 1997 | 165 | 1997 |
| On the surprising kinetic stability of carbonic acid (H2CO3) T Loerting, C Tautermann, RT Kroemer, I Kohl, A Hallbrucker, E Mayer, ... Angewandte Chemie International Edition 39 (5), 891-894, 2000 | 142 | 2000 |
| Identification of novel functional inhibitors of acid sphingomyelinase J Kornhuber, M Muehlbacher, S Trapp, S Pechmann, A Friedl, M Reichel, ... PloS one 6 (8), e23852, 2011 | 132 | 2011 |
| Influenza neuraminidase: a druggable target for natural products U Grienke, M Schmidtke, S von Grafenstein, J Kirchmair, KR Liedl, ... Natural product reports 29 (1), 11-36, 2012 | 127 | 2012 |
| Carbonic acid in the gas phase and its astrophysical relevance W Hage, KR Liedl, A Hallbrucker, E Mayer Science 279 (5355), 1332-1335, 1998 | 127 | 1998 |
| Ice nucleation by water-soluble macromolecules BG Pummer, C Budke, S Augustin-Bauditz, D Niedermeier, L Felgitsch, ... Atmospheric Chemistry and Physics 15 (8), 4077-4091, 2015 | 122 | 2015 |
| Antiviral Potential and Molecular Insight into Neuraminidase Inhibiting Diarylheptanoids from Alpinia katsumadai U Grienke, M Schmidtke, J Kirchmair, K Pfarr, P Wutzler, R Dürrwald, ... Journal of medicinal chemistry 53 (2), 778-786, 2010 | 113 | 2010 |
| Heteroaromatic π-stacking energy landscapes RG Huber, MA Margreiter, JE Fuchs, S von Grafenstein, CS Tautermann, ... Journal of chemical information and modeling 54 (5), 1371-1379, 2014 | 107 | 2014 |
| CACNA1D de novo mutations in autism spectrum disorders activate Cav1. 3 L-type calcium channels A Pinggera, A Lieb, B Benedetti, M Lampert, S Monteleone, KR Liedl, ... Biological psychiatry 77 (9), 816-822, 2015 | 106 | 2015 |
| Characterization of the vitamin E-binding properties of human plasma afamin AF Voegele, L Jerković, B Wellenzohn, P Eller, F Kronenberg, KR Liedl, ... Biochemistry 41 (49), 14532-14538, 2002 | 103 | 2002 |
| The hydration shell structure of Li+ investigated by Born–Oppenheimer ab initio QM/MM dynamics A Tongraar, KR Liedl, BM Rode Chemical physics letters 286 (1-2), 56-64, 1998 | 102 | 1998 |
| A critical analysis of electronic density functionals for structural, energetic, dynamic, and magnetic properties of hydrogen fluoride clusters C Maerker, PVR Schleyer, KR Liedl, TK Ha, M Quack, MA Suhm Journal of computational chemistry 18 (14), 1695-1719, 1997 | 101 | 1997 |
| The Protein Data Bank (PDB), its related services and software tools as key components for in silico guided drug discovery J Kirchmair, P Markt, S Distinto, D Schuster, GM Spitzer, KR Liedl, ... Journal of medicinal chemistry 51 (22), 7021-7040, 2008 | 100 | 2008 |
| Toward elimination of discrepancies between theory and experiment: The rate constant of the atmospheric conversion of SO3 to H2SO4 T Loerting, KR Liedl Proceedings of the National Academy of Sciences 97 (16), 8874-8878, 2000 | 97 | 2000 |
| The optimal tunneling path for the proton transfer in malonaldehyde CS Tautermann, AF Voegele, T Loerting, KR Liedl The Journal of chemical physics 117 (5), 1962-1966, 2002 | 88 | 2002 |
| Towards the Experimental Decomposition Rate of Carbonic Acid (H2CO3) in Aqueous Solution CS Tautermann, AF Voegele, T Loerting, I Kohl, A Hallbrucker, E Mayer, ... Chemistry–A European Journal 8 (1), 66-73, 2002 | 88 | 2002 |
Thomas LoertingAssociate Professor of Physical Chemistry, University of InnsbruckVerified email at uibk.ac.at
