| Energy decomposition analysis approaches and their evaluation on prototypical protein–drug interaction patterns MJS Phipps, T Fox, CS Tautermann, CK Skylaris Chemical society reviews 44 (10), 3177-3211, 2015 | 372 | 2015 |
| Predicting catalysis: understanding ammonia synthesis from first-principles calculations A Hellman, EJ Baerends, M Biczysko, T Bligaard, CH Christensen, ... The Journal of Physical Chemistry B 110 (36), 17719-17735, 2006 | 241 | 2006 |
| 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 | 196 | 2014 |
| G-protein-coupled receptor-focused drug discovery using a target class platform approach R Heilker, M Wolff, CS Tautermann, M Bieler Drug discovery today 14 (5-6), 231-240, 2009 | 185 | 2009 |
| 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 | 163 | 2000 |
| GPCR structures in drug design, emerging opportunities with new structures CS Tautermann Bioorganic & medicinal chemistry letters 24 (17), 4073-4079, 2014 | 142 | 2014 |
| Data compression for multiple scan chains using dictionaries with corrections A Wurtenberger, CS Tautermann, S Hellebrand 2004 International Conferce on Test, 926-935, 2004 | 114 | 2004 |
| 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 | 106 | 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 | 103 | 2002 |
| Reliably assessing the electronic structure of cytochrome P450 on today’s classical computers and tomorrow’s quantum computers JJ Goings, A White, J Lee, CS Tautermann, M Degroote, C Gidney, ... Proceedings of the National Academy of Sciences 119 (38), e2203533119, 2022 | 96 | 2022 |
| Molecular basis for the long duration of action and kinetic selectivity of tiotropium for the muscarinic M3 receptor CS Tautermann, T Kiechle, D Seeliger, S Diehl, E Wex, R Banholzer, ... Journal of medicinal chemistry 56 (21), 8746-8756, 2013 | 96 | 2013 |
| The ground-state tunneling splitting of various carboxylic acid dimers CS Tautermann, AF Voegele, KR Liedl The Journal of chemical physics 120 (2), 631-637, 2004 | 88 | 2004 |
| Modeling anhydrous and aqua copper (II) amino acid complexes: a new molecular mechanics force field parametrization based on quantum chemical studies and experimental crystal data J Sabolović, CS Tautermann, T Loerting, KR Liedl Inorganic chemistry 42 (7), 2268-2279, 2003 | 85 | 2003 |
| Dispersion dominated halogen–π interactions: energies and locations of minima HG Wallnoefer, T Fox, KR Liedl, CS Tautermann Physical Chemistry Chemical Physics 12 (45), 14941-14949, 2010 | 82 | 2010 |
| Electrostatic embedding in large-scale first principles quantum mechanical calculations on biomolecules SJ Fox, C Pittock, T Fox, CS Tautermann, N Malcolm, CK Skylaris The Journal of chemical physics 135 (22), 2011 | 79 | 2011 |
| Development of a 13C NMR Chemical Shift Prediction Procedure Using B3LYP/cc-pVDZ and Empirically Derived Systematic Error Correction Terms: A … D Xin, CA Sader, O Chaudhary, PJ Jones, K Wagner, CS Tautermann, ... The journal of organic chemistry 82 (10), 5135-5145, 2017 | 73 | 2017 |
| Multiple binding sites contribute to the mechanism of mixed agonistic and positive allosteric modulators of the cannabinoid CB1 receptor N Saleh, O Hucke, G Kramer, E Schmidt, F Montel, R Lipinski, B Ferger, ... Angewandte Chemie 130 (10), 2610-2615, 2018 | 70 | 2018 |
| What can we learn from molecular dynamics simulations for GPCR drug design? CS Tautermann, D Seeliger, JM Kriegl Computational and Structural Biotechnology Journal 13, 111-121, 2015 | 70 | 2015 |
| Drug design on quantum computers R Santagati, A Aspuru-Guzik, R Babbush, M Degroote, L González, ... Nature Physics 20 (4), 549-557, 2024 | 69 | 2024 |
| Double hydrogen tunneling revisited: The breakdown of experimental tunneling criteria CS Tautermann, MJ Loferer, AF Voegele, KR Liedl The Journal of chemical physics 120 (24), 11650-11657, 2004 | 69 | 2004 |
Klaus LiedlProfessor for Theoretical Chemistry, University of InnsbruckOverená e-mailová adresa na: uibk.ac.at