| Intriguing role of water in protein-ligand binding studied by neutron crystallography on trypsin complexes J Schiebel, R Gaspari, T Wulsdorf, K Ngo, C Sohn, TE Schrader, A Cavalli, ... Nature communications 9 (1), 3559, 2018 | 169 | 2018 |
| Impact of surface water layers on protein–ligand binding: how well are experimental data reproduced by molecular dynamics simulations in a thermolysin test case? M Betz, T Wulsdorf, SG Krimmer, G Klebe Journal of Chemical Information and Modeling 56 (1), 223-233, 2016 | 43 | 2016 |
| Paradoxically, most flexible ligand binds most entropy-favored: intriguing impact of ligand flexibility and solvation on drug–kinase binding B Wienen-Schmidt, HRA Jonker, T Wulsdorf, HD Gerber, K Saxena, ... Journal of Medicinal Chemistry 61 (14), 5922-5933, 2018 | 40 | 2018 |
| Price for opening the transient specificity pocket in human aldose reductase upon ligand binding: structural, thermodynamic, kinetic, and computational analysis C Rechlin, F Scheer, F Terwesten, T Wulsdorf, E Pol, V Fridh, P Toth, ... ACS Chemical Biology 12 (5), 1397-1415, 2017 | 28 | 2017 |
| Protein–ligand complex solvation thermodynamics: Development, parameterization, and testing of GIST-based solvent functionals T Hüfner-Wulsdorf, G Klebe Journal of Chemical Information and Modeling 60 (3), 1409-1423, 2020 | 22 | 2020 |
| Conformational changes in alkyl chains determine the thermodynamic and kinetic binding profiles of carbonic anhydrase inhibitors S Glöckner, K Ngo, CP Sager, T Hüfner-Wulsdorf, A Heine, G Klebe ACS Chemical Biology 15 (3), 675-685, 2020 | 17 | 2020 |
| Strategies for late-stage optimization: Profiling thermodynamics by preorganization and salt bridge shielding A Sandner, T Hüfner-Wulsdorf, A Heine, T Steinmetzer, G Klebe Journal of Medicinal Chemistry 62 (21), 9753-9771, 2019 | 17 | 2019 |
| A False‐Positive Screening Hit in Fragment‐Based Lead Discovery: Watch out for the Red Herring J Cramer, J Schiebel, T Wulsdorf, K Grohe, EE Najbauer, FR Ehrmann, ... Angewandte Chemie International Edition 56 (7), 1908-1913, 2017 | 16 | 2017 |
| Role of water molecules in protein–ligand dissociation and selectivity discrimination: analysis of the mechanisms and kinetics of biomolecular solvation using molecular dynamics T Hüfner-Wulsdorf, G Klebe Journal of Chemical Information and Modeling 60 (3), 1818-1832, 2020 | 15 | 2020 |
| Elucidating the origin of long residence time binding for inhibitors of the metalloprotease thermolysin J Cramer, SG Krimmer, V Fridh, T Wulsdorf, R Karlsson, A Heine, G Klebe ACS Chemical Biology 12 (1), 225-233, 2017 | 15 | 2017 |
| On the Implication of Water on Fragment‐to‐Ligand Growth in Kinase Binding Thermodynamics B Wienen‐Schmidt, T Wulsdorf, HRA Jonker, K Saxena, D Kudlinzki, ... ChemMedChem 13 (18), 1988-1996, 2018 | 8 | 2018 |
| Mapping Water Thermodynamics on Drug Candidates via Molecular Building Blocks: a Strategy to Improve Ligand Design and Rationalize SAR T Hüfner-Wulsdorf, G Klebe Journal of Medicinal Chemistry 64 (8), 4662-4676, 2021 | 7 | 2021 |
| Diamondoid Amino Acid‐Based Peptide Kinase A Inhibitor Analogues J Müller, RA Kirschner, JP Berndt, T Wulsdorf, A Metz, R Hrdina, ... ChemMedChem 14 (6), 663-672, 2019 | 7 | 2019 |
| Advancing GIST-based solvent functionals through multiobjective optimization of solvent enthalpy and entropy scoring terms T Hüfner-Wulsdorf, G Klebe Journal of Chemical Information and Modeling 60 (12), 6654-6665, 2020 | 6 | 2020 |
| Fragment screening hit draws attention to a novel transient pocket adjacent to the recognition site of the tRNA-modifying enzyme TGT E Hassaan, C Hohn, FR Ehrmann, FW Goetzke, L Movsisyan, ... Journal of medicinal chemistry 63 (13), 6802-6820, 2020 | 6 | 2020 |
| Falsch‐positiver Treffer im Fragment‐basierten Wirkstoffdesign: Lass Dich nicht auf die falsche Fährte locken! J Cramer, J Schiebel, T Wulsdorf, K Grohe, EE Najbauer, FR Ehrmann, ... Angewandte Chemie 129 (7), 1934-1940, 2017 | 1 | 2017 |
| Mutational Studies of Aldose Reductase to Trace a Transient Pocket Opening and to Explain Ligand Affinity Cliffs LS Klee, M Gárdonyi, T Hüfner, A Heine, G Klebe ChemMedChem 18 (15), e202300222, 2023 | | 2023 |
| Approaching temporal structure and stability of protein-water interactions by using local correlations: The local correlation analysis method T Wulsdorf, G Klebe ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 257, 2019 | | 2019 |
| New semi-empirical solvent functionals for structure-based drug discovery: Routes to customized solvent thermodynamics T Wulsdorf, G Klebe ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 257, 2019 | | 2019 |
| Thermodynamics of preorganization: A combined experimental and computational study on a congeneric series of thrombin ligands T Wulsdorf, A Sandner, G Klebe ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 257, 2019 | | 2019 |
Gerhard KlebeProfessor für Pharmazeutische Chemie, Philipps-UniversitätVerified email at mailer.uni-marburg.de
