| 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 | 269 | 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 | 252 | 2001 |
| 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 | 249 | 2015 |
| 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 | 228 | 2009 |
| 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 | 222 | 2011 |
| 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 | 222 | 1996 |
| 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 | 194 | 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 | 185 | 2015 |
| 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 | 183 | 2012 |
| 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 | 170 | 1997 |
| Qualitative prediction of blood–brain barrier permeability on a large and refined dataset M Muehlbacher, GM Spitzer, KR Liedl, J Kornhuber Journal of computer-aided molecular design 25, 1095-1106, 2011 | 166 | 2011 |
| 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 | 164 | 2000 |
| 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 | 148 | 2002 |
| Carbonic acid in the gas phase and its astrophysical relevance W Hage, KR Liedl, A Hallbrucker, E Mayer Science 279 (5355), 1332-1335, 1998 | 145 | 1998 |
| 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 | 139 | 2010 |
| DPPC-cholesterol phase diagram using coarse-grained Molecular Dynamics simulations Y Wang, P Gkeka, JE Fuchs, KR Liedl, Z Cournia Biochimica et Biophysica Acta (BBA)-Biomembranes 1858 (11), 2846-2857, 2016 | 138 | 2016 |
| 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 | 127 | 2008 |
| Broadly neutralizing antibodies target a haemagglutinin anchor epitope JJ Guthmiller, J Han, HA Utset, L Li, LYL Lan, C Henry, CT Stamper, ... Nature 602 (7896), 314-320, 2022 | 115 | 2022 |
| 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 | 115 | 2000 |
| Automated docking of ligands to antibodies: methods and applications CA Sotriffer, W Flader, RH Winger, BM Rode, KR Liedl, JM Varga Methods 20 (3), 280-291, 2000 | 112 | 2000 |
Thomas LoertingAssociate Professor of Physical Chemistry, University of Innsbruck確認したメール アドレス: uibk.ac.at
