Kinetic Models of Cyclosporin A in Polar and Apolar Environments Reveal Multiple Congruent Conformational States. - Jagna Witek; Bettina G. Keller; Marie-Claude Blatter; Axel Meissner; Trixie Wagner; Sereina Riniker (J. Chem. Inf. Model., 2016)

Correction to Kinetic Models of Cyclosporin A in Polar and Apolar Environments Reveal Multiple Congruent Conformational States. - Jagna Witek; Bettina G. Keller; Markus Blatter; Axel Meissner; Trixie Wagner; Sereina Riniker (J. Chem. Inf. Model., 2017)

Common Nearest Neighbor Clustering - A Benchmark. - Oliver Lemke; Bettina G. Keller (Algorithms, 2018)

An Automatic Adaptive Importance Sampling Algorithm for Molecular Dynamics in Reaction Coordinates. - J. Quer; Luca Donati; Bettina G. Keller; M. Weber (SIAM J. Sci. Comput., 2018)

Rationalization of the Membrane Permeability Differences in a Series of Analogue Cyclic Decapeptides. - Jagna Witek; Shuzhe Wang; Benjamin Schroeder 002; Robin Lingwood; Andreas Dounas; Hans-Jörg Roth; Marianne Fouché; Markus Blatter; Oliver Lemke; Bettina G. Keller; Sereina Riniker (J. Chem. Inf. Model., 2019)

Clustering - Basic concepts and methods. - Jan-Oliver Felix Kapp-Joswig; Bettina G. Keller (CoRR, 2022)

Target Recognition in Tandem WW Domains: Complex Structures for Parallel and Antiparallel Ligand Orientation in h-FBP21 Tandem WW. - Marius T. Wenz; Miriam Bertazzon; Jana Sticht; Stevan Aleksic; Daniela Gjorgjevikj; Christian Freund; Bettina G. Keller (J. Chem. Inf. Model., 2022)

CommonNNClustering─A Python Package for Generic Common-Nearest-Neighbor Clustering. - Jan-Oliver Felix Kapp-Joswig; Bettina G. Keller (J. Chem. Inf. Model., 2023)

Prebound State Discovered in the Unbinding Pathway of Fluorinated Variants of the Trypsin-BPTI Complex Using Random Acceleration Molecular Dynamics Simulations. - Leon Wehrhan; Bettina G. Keller (J. Chem. Inf. Model., 2024)

Thermal isomerization rates in retinal analogues using Ab-Initio molecular dynamics. - Simon Ghysbrecht; Bettina G. Keller (J. Comput. Chem., 2024)

Accuracy of Reaction Coordinate Based Rate Theories for Modelling Chemical Reactions: Insights From the Thermal Isomerization in Retinal. - Simon Ghysbrecht; Luca Donati; Bettina G. Keller (J. Comput. Chem., 2025)