Research interests

  • Molecular dynamics simulations
  • QM/MM
  • models of reaction networks

Research Units in UniSysCat

Awards (selection)

2018 Hans G. A. Hellmann-Preis for Theoretical Chemistry, awarded by the Arbeitsgemeinschaft Theoretische Chemie
2016 Entry in AcademiaNet - Expert Database for Outstanding Female Academics nominated by National Academy of Sciences Leopoldina
2016 Member of Die Junge Akademie at the Berlin-Brandenburg Academy of Sciences and Humanities (BBAW) and the German National Academy of Sciences Leopoldina
2011 CBSB11 Outstanding Young Researcher (”From Computational Biophysics to Systems Biology (CBSB11)”
2001 German National Academic Foundation (Studienstiftung des deutschen Volkes)
2000 German Chemical Industry Association (Verband der Chemischen Industrie), scholarship "Jubiläumsstipendium"

Prof. Dr. Bettina G. Keller
Freie Universität Berlin
Institute for Chemistry and Biochemistry
Physical & Theoretical Chemistry
Arnimallee 22, D-14195 Berlin
+49 (0)30 838 50614

Publications (selection)

L. Donati,  B.G. Keller, Girsanov reweighting for metadynamics simulations, The Journal of Chemical Physics 2018, 149, 072335.

J. Witek, M. Mühlbauer,  B.G. Keller, M. Blatter, A. Meissner, T.Wagner, S. Riniker, Interconversion Rates Between Conformational States as Rationale for the Membrane Permeability of Cyclosporines, ChemPhysChem 2017, 18, 3309-3314.

C. Manz, A.Yu. Kobitski, A. Samanta,  B.G. Keller, A. Jäschke, G.U. Nienhaus, Single-molecule FRET reveals the energy landscape of the full-length SAM-I riboswitch, Nature Chemical Biology 2017, 13, 1172-1178.

D. Schumacher, O. Lemke, J. Helma, L. Gerszonowicz, V. Waller, T. Stoschek, P. Durkin, N. Budisa, H. Leonhardt,  B.G. Keller, C. Hackenberger, Broad substrate tolerance of tubulin tyrosine ligase enables one-step site-specific enzymatic protein labeling, Chemical Science 2017, 8, 3471-3478. 

J. Hanske, S. Aleksic, M. Ballaschk, M. Jurk, E. Shanina, M. Beerbaum, P. Schmieder,  B.G. Keller, C. Rademacher, An intra-domain allosteric network modulates the Ca2+ affinity of the C-type lectin receptor Langerin, Journal of the American Chemical Society 2016, 138, 12176-12186. 

F. Vitalini, F. Noé, and  B.G. Keller, A basis set for peptides for the variational approach to conformational kinetics, Journal of Chemical Theory and Computation 2015, 11, 3992-4004. 

C. Rakers, M. Bermudez,  B.G. Keller, J. Mortier, and G. Wolber, Computational close up on protein-protein interactions: how to unravel the invisible using molecular dynamics simulations?, WIREs Computational Molecular Science 2015, 5, 345-359.

B.G. Keller, A. Kobitski, A. Jäschke, G.U. Nienhaus, and F. Noé. Complex RNA folding kinetics revealed by single molecule FRET and Hidden Markov models, Journal of the American Chemical Society 2014, 136, 4534-4543.

J.-H. Prinz, H. Wu, M. Sarich,  B. Keller, M. Fischbach, M. Held, J. D. Chodera, C. Schütte, F. Noé, Markov models of molecular kinetics: Generation and Validation, The Journal of Chemical Physics 2011, 134, 174105.

B. Keller , X. Daura, W. F. van Gunsteren, Comparing geometric and kinetic cluster algorithms for molecular simulation data, The Journal of Chemical Physics 2010, 132, 074110.