Soft-core potentials in thermodynamic integration: Comparing one- and two-step transformations. - Thomas Steinbrecher; InSuk Joung; David A. Case (J. Comput. Chem., 2011)

Rotamer decomposition and protein dynamics: Efficiently analyzing dihedral populations from molecular dynamics. - Hiroshi C. Watanabe; Marcus Elstner; Thomas Steinbrecher (J. Comput. Chem., 2013)

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. - Georgios Leonis; Thomas Steinbrecher; Manthos G. Papadopoulos (J. Chem. Inf. Model., 2013)

Accurate Binding Free Energy Predictions in Fragment Optimization. - Thomas B. Steinbrecher; Markus K. Dahlgren; Daniel Cappel; Teng Lin; Lingle Wang; Goran Krilov; Robert Abel; Richard A. Friesner; Woody Sherman (J. Chem. Inf. Model., 2015)

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. - Zoltán Orgován; György G. Ferenczy; Thomas Steinbrecher; Bence Szilágyi; Dávid Bajusz; György M. Keserü (J. Comput. Aided Mol. Des., 2018)

Thermodynamic integration network approach to ion transport through protein channels: Perspectives and limits. - Se Hee Na; Thomas Steinbrecher; Thorsten Koslowski (J. Comput. Chem., 2018)

Large-Scale Assessment of Binding Free Energy Calculations in Active Drug Discovery Projects. - Christina E. M. Schindler; Hannah M. Baumann; Andreas Blum; Dietrich Böse; Hans-Peter Buchstaller; Lars Burgdorf; Daniel Cappel; Eugene Chekler; Paul Czodrowski; Dieter Dorsch; Merveille K. I. Eguida; Bruce Follows; et al. (J. Chem. Inf. Model., 2020)

Performance of Relative Binding Free Energy Calculations on an Automatically Generated Dataset of Halogen-Deshalogen Matched Molecular Pairs. - Daniel Cappel; Jean-Christophe Mozziconacci; Tatjana Braun; Thomas Steinbrecher (J. Chem. Inf. Model., 2021)

Mind the Visual Discomfort: Assessing Event-Related Potentials as Indicators for Visual Strain in Head-Mounted Displays. - Francesco Chiossi; Yannick Weiß; Thomas Steinbrecher; Christian Mai; Thomas Kosch (ISMAR, 2024)