Bettina G. Keller

12 papers Journal 12
YearRankTypeTitle / Venue / Authors
2025 J jnl
Accuracy of Reaction Coordinate Based Rate Theories for Modelling Chemical Reactions: Insights From the Thermal Isomerization in Retinal.
J. Comput. Chem.
Simon Ghysbrecht, Luca Donati, Bettina G. Keller
2025 J jnl
Estimating Solvation Free Energies with Boltzmann Generators.
CoRR
Maximilian Schebek, Nikolas M. Froböse, Bettina G. Keller, Jutta Rogal
2024 J jnl
Prebound State Discovered in the Unbinding Pathway of Fluorinated Variants of the Trypsin-BPTI Complex Using Random Acceleration Molecular Dynamics Simulations.
J. Chem. Inf. Model.
Leon Wehrhan, Bettina G. Keller
2024 J jnl
Thermal isomerization rates in retinal analogues using Ab-Initio molecular dynamics.
J. Comput. Chem.
Simon Ghysbrecht, Bettina G. Keller
2023 J jnl
CommonNNClustering─A Python Package for Generic Common-Nearest-Neighbor Clustering.
J. Chem. Inf. Model.
Jan-Oliver Felix Kapp-Joswig, Bettina G. Keller
2022 J jnl
Clustering - Basic concepts and methods.
CoRR
Jan-Oliver Felix Kapp-Joswig, Bettina G. Keller
2022 J jnl
Target Recognition in Tandem WW Domains: Complex Structures for Parallel and Antiparallel Ligand Orientation in h-FBP21 Tandem WW.
J. Chem. Inf. Model.
Marius T. Wenz, Miriam Bertazzon, Jana Sticht, Stevan Aleksic, Daniela Gjorgjevikj, Christian Freund, Bettina G. Keller
2019 J jnl
Rationalization of the Membrane Permeability Differences in a Series of Analogue Cyclic Decapeptides.
J. Chem. Inf. Model.
Jagna Witek, Shuzhe Wang, Benjamin Schroeder, Robin Lingwood, Andreas Dounas, Hans-Jörg Roth, Marianne Fouché, Markus Blatter, Oliver Lemke, Bettina G. Keller, Sereina Riniker
2018 J jnl
An Automatic Adaptive Importance Sampling Algorithm for Molecular Dynamics in Reaction Coordinates.
SIAM J. Sci. Comput.
J. Quer, Luca Donati, Bettina G. Keller, M. Weber
2018 J jnl
Common Nearest Neighbor Clustering - A Benchmark.
Algorithms
Oliver Lemke, Bettina G. Keller
2017 J jnl
Correction to Kinetic Models of Cyclosporin A in Polar and Apolar Environments Reveal Multiple Congruent Conformational States.
J. Chem. Inf. Model.
Jagna Witek, Bettina G. Keller, Markus Blatter, Axel Meissner, Trixie Wagner, Sereina Riniker
2016 J jnl
Kinetic Models of Cyclosporin A in Polar and Apolar Environments Reveal Multiple Congruent Conformational States.
J. Chem. Inf. Model.
Jagna Witek, Bettina G. Keller, Marie-Claude Blatter, Axel Meissner, Trixie Wagner, Sereina Riniker