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2020 – today
- 2021
[j8]Daniel Cappel
, Jean-Christophe Mozziconacci, Tatjana Braun, Thomas Steinbrecher:
Performance of Relative Binding Free Energy Calculations on an Automatically Generated Dataset of Halogen-Deshalogen Matched Molecular Pairs. J. Chem. Inf. Model. 61(7): 3421-3430 (2021)- 2020
- [j7]Christina E. M. Schindler, Hannah Baumann, Andreas Blum, Dietrich Böse, Hans-Peter Buchstaller, Lars Burgdorf, Daniel Cappel, Eugene Chekler, Paul Czodrowski, Dieter Dorsch, Merveille K. I. Eguida, Bruce Follows, Thomas Fuchß, Ulrich Grädler, Jakub Gunera, Theresa Johnson, Catherine Jorand Lebrun, Srinivasa Karra, Markus Klein, Tim Knehans, Lisa Koetzner, Mireille Krier, Matthias Leiendecker, Birgitta Leuthner, Liwei Li, Igor Mochalkin, Djordje Musil, Constantin Neagu, Friedrich Rippmann, Kai Schiemann, Robert Schulz, Thomas Steinbrecher, Eva-Maria Tanzer, Andrea Unzue Lopez, Ariele Viacava Follis, Ansgar Wegener, Daniel Kuhn:
Large-Scale Assessment of Binding Free Energy Calculations in Active Drug Discovery Projects. J. Chem. Inf. Model. 60(11): 5457-5474 (2020)
2010 – 2019
- 2018
- [j6]Zoltán Orgován, György G. Ferenczy, Thomas Steinbrecher, Bence Szilágyi, Dávid Bajusz, György M. Keserü:
Validation of tautomeric and protomeric binding modes by free energy calculations. A case study for the structure based optimization of d-amino acid oxidase inhibitors. J. Comput. Aided Mol. Des. 32(2): 331-345 (2018) - [j5]Se Hee Na, Thomas Steinbrecher, Thorsten Koslowski:
Thermodynamic integration network approach to ion transport through protein channels: Perspectives and limits. J. Comput. Chem. 39(30): 2539-2550 (2018) - 2015
- [j4]Thomas B. Steinbrecher, Markus K. Dahlgren, Daniel Cappel, Teng Lin, Lingle Wang, Goran Krilov, Robert Abel, Richard A. Friesner, Woody Sherman:
Accurate Binding Free Energy Predictions in Fragment Optimization. J. Chem. Inf. Model. 55(11): 2411-2420 (2015) - 2013
- [j3]Hiroshi C. Watanabe, Marcus Elstner, Thomas Steinbrecher:
Rotamer decomposition and protein dynamics: Efficiently analyzing dihedral populations from molecular dynamics. J. Comput. Chem. 34(3): 198-205 (2013) - [j2]Georgios Leonis, Thomas Steinbrecher, Manthos G. Papadopoulos:
A Contribution to the Drug Resistance Mechanism of Darunavir, Amprenavir, Indinavir, and Saquinavir Complexes with HIV-1 Protease Due to Flap Mutation I50V: A Systematic MM-PBSA and Thermodynamic Integration Study. J. Chem. Inf. Model. 53(8): 2141-2153 (2013) - 2011
- [j1]Thomas Steinbrecher, InSuk Joung, David A. Case:
Soft-core potentials in thermodynamic integration: Comparing one- and two-step transformations. J. Comput. Chem. 32(15): 3253-3263 (2011)
Coauthor Index
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