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ORCIDBettina G. Keller
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2020 – today
- 2024
[j9]Simon Ghysbrecht
, Bettina G. Keller:
Thermal isomerization rates in retinal analogues using Ab-Initio molecular dynamics. J. Comput. Chem. 45(16): 1390-1403 (2024)- [j8]Leon Wehrhan, Bettina G. Keller:
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. 64(13): 5194-5206 (2024) - 2023
- [j7]Jan-Oliver Felix Kapp-Joswig, Bettina G. Keller:
CommonNNClustering─A Python Package for Generic Common-Nearest-Neighbor Clustering. J. Chem. Inf. Model. 63(4): 1093-1098 (2023) - 2022
- [j6]Marius T. Wenz, Miriam Bertazzon, Jana Sticht, Stevan Aleksic, Daniela Gjorgjevikj, Christian Freund, Bettina G. Keller:
Target Recognition in Tandem WW Domains: Complex Structures for Parallel and Antiparallel Ligand Orientation in h-FBP21 Tandem WW. J. Chem. Inf. Model. 62(24): 6586-6601 (2022) - [i1]Jan-Oliver Felix Kapp-Joswig, Bettina G. Keller:
Clustering - Basic concepts and methods. CoRR abs/2212.01248 (2022)
2010 – 2019
- 2019
- [j5]Jagna Witek, Shuzhe Wang, Benjamin Schroeder, Robin Lingwood, Andreas Dounas, Hans-Jörg Roth, Marianne Fouché, Markus Blatter, Oliver Lemke, Bettina G. Keller, Sereina Riniker:
Rationalization of the Membrane Permeability Differences in a Series of Analogue Cyclic Decapeptides. J. Chem. Inf. Model. 59(1): 294-308 (2019) - 2018
- [j4]Oliver Lemke, Bettina G. Keller:
Common Nearest Neighbor Clustering - A Benchmark. Algorithms 11(2): 19 (2018) - [j3]J. Quer, Luca Donati, Bettina G. Keller, M. Weber:
An Automatic Adaptive Importance Sampling Algorithm for Molecular Dynamics in Reaction Coordinates. SIAM J. Sci. Comput. 40(2) (2018) - 2017
- [j2]Jagna Witek, Bettina G. Keller, Markus Blatter, Axel Meissner, Trixie Wagner, Sereina Riniker:
Correction to Kinetic Models of Cyclosporin A in Polar and Apolar Environments Reveal Multiple Congruent Conformational States. J. Chem. Inf. Model. 57(9): 2393 (2017) - 2016
- [j1]Jagna Witek, Bettina G. Keller, Marie-Claude Blatter, Axel Meissner, Trixie Wagner, Sereina Riniker:
Kinetic Models of Cyclosporin A in Polar and Apolar Environments Reveal Multiple Congruent Conformational States. J. Chem. Inf. Model. 56(8): 1547-1562 (2016)
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