Thomas Steinbrecher

According to our database, Thomas Steinbrecher authored at least 8 papers between 2011 and 2021.

Collaborative distances:

• Dijkstra number of five.
• Erdős number of four.

2021

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

2020

Large-Scale Assessment of Binding Free Energy Calculations in Active Drug Discovery Projects.

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

J. Chem. Inf. Model., 2020

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

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

2015

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

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

Rotamer decomposition and protein dynamics: Efficiently analyzing dihedral populations from molecular dynamics.

Hiroshi C. Watanabe, Marcus Elstner, Thomas Steinbrecher

J. Comput. Chem., 2013

2011

Soft-core potentials in thermodynamic integration: Comparing one- and two-step transformations.

Thomas Steinbrecher, InSuk Joung, David A. Case

J. Comput. Chem., 2011