Thomas Steinbrecher

发表

Accurate Binding Free Energy Predictions in Fragment Optimization

Daniel Cappel, Woody Sherman, Robert Abel, 2015, J. Chem. Inf. Model..

Water participation in molecular recognition and protein-ligand association: Probing the drug binding site "Sudlow I" in human serum albumin

Thomas Steinbrecher, Osama K. Abou-Zied, Najla Al-Lawatia, 2012, Other Conferences.

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

David A. Case, Thomas Steinbrecher, InSuk Joung, 2011, J. Comput. Chem..

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

Manthos G. Papadopoulos, Georgios Leonis, Thomas Steinbrecher, 2013, J. Chem. Inf. Model..

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

György G. Ferenczy, Dávid Bajusz, Thomas Steinbrecher, 2018, Journal of Computer-Aided Molecular Design.

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

Hiroshi Watanabe, Thomas Steinbrecher, Marcus Elstner, 2013, J. Comput. Chem..

Thermodynamic integration network approach to ion transport through protein channels: Perspectives and limits

Thomas Steinbrecher, Se Hee Na, Thorsten Koslowski, 2018, J. Comput. Chem..

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

Friedrich Rippmann, Daniel Cappel, Daniel Kuhn, 2020, J. Chem. Inf. Model..

Performance of Relative Binding Free Energy Calculations on an Automatically Generated Dataset of Halogen-Deshalogen Matched Molecular Pairs

Daniel Cappel, Thomas Steinbrecher, Tatjana Braun, 2021, J. Chem. Inf. Model..

Tautomerism in 7-hydroxyquinoline: a combined experimental and theoretical study in water.

Thomas Steinbrecher, John Husband, Najla Al-Lawatia, 2011, The journal of physical chemistry. A.

QM and QM/MM simulations of proteins.

Thomas Steinbrecher, Marcus Elstner, M. Elstner, 2013, Methods in molecular biology.

Binding affinities and protein ligand complex geometries of nucleotides at the F1 part of the mitochondrial ATP synthase obtained by ligand docking calculations

Michael Börsch, Thomas Steinbrecher, Stefan Steigmiller, 2002, FEBS letters.

Predicting the Effect of Amino Acid Single-Point Mutations on Protein Stability-Large-Scale Validation of MD-Based Relative Free Energy Calculations.

Woody Sherman, Robert Abel, Lingle Wang, 2017, Journal of molecular biology.

Predicting resistance of clinical Abl mutations to targeted kinase inhibitors using alchemical free-energy calculations

Robert Abel, Lingle Wang, Kevin Hauser, 2017, Communications Biology.

3D hydrophobic moment vectors as a tool to characterize the surface polarity of amphiphilic peptides.

Thomas Steinbrecher, Erik Strandberg, Sabine Reißer, 2014, Biophysical journal.

Molecular origin of differences in hole and electron mobility in amorphous Alq3--a multiscale simulation study.

Thomas Steinbrecher, Christian Lennartz, Marcus Elstner, 2012, Physical chemistry chemical physics : PCCP.

Nonlinear scaling schemes for Lennard-Jones interactions in free energy calculations.

David L Mobley, Thomas Steinbrecher, David A Case, 2007, The Journal of chemical physics.

Controlling biological activity with light: diarylethene-containing cyclic peptidomimetics.

Thomas Steinbrecher, Anne S Ulrich, T. Steinbrecher, 2014, Angewandte Chemie.

Free Energy Calculations in Drug Lead Optimization

Thomas Steinbrecher, T. Steinbrecher, 2012 .

Free Energy Perturbation Calculations of the Thermodynamics of Protein Side-Chain Mutations.

Robert Abel, Richard Friesner, Thomas Steinbrecher, 2017, Journal of molecular biology.

Bornyl (3,4,5-trihydroxy)-cinnamate--an optimized human neutrophil elastase inhibitor designed by free energy calculations.

Thomas Steinbrecher, Irmgard Merfort, I. Merfort, 2008, Bioorganic & medicinal chemistry.

Quantum chemical prediction for complex organic molecules

Thomas Steinbrecher, Dean M. Philipp, Haoyu S. Yu, 2018 .

A Comprehensive Computational Study of the Interaction between Human Serum Albumin and Fullerenes.

Manthos G. Papadopoulos, Georgios Leonis, Aggelos Avramopoulos, 2015, The journal of physical chemistry. B.

A multistep approach to structure-based drug design: studying ligand binding at the human neutrophil elastase.

Thomas Steinbrecher, David A Case, D. Case, 2006, Journal of medicinal chemistry.