Bettina G. Keller
Bettina G. Keller
Professor of Theoretical Chemistry, Freie Universität Berlin
Verified email at - Homepage
Cited by
Cited by
Markov models of molecular kinetics: Generation and validation
JH Prinz, H Wu, M Sarich, B Keller, M Senne, M Held, JD Chodera, ...
The Journal of chemical physics 134 (17), 2011
Variational approach to molecular kinetics
F Nuske, BG Keller, G Pérez-Hernández, ASJS Mey, F Noé
Journal of chemical theory and computation 10 (4), 1739-1752, 2014
Comparing geometric and kinetic cluster algorithms for molecular simulation data
B Keller, X Daura, WF Van Gunsteren
The Journal of chemical physics 132 (7), 2010
Probing molecular kinetics with Markov models: metastable states, transition pathways and spectroscopic observables
JH Prinz, B Keller, F Noé
Physical Chemistry Chemical Physics 13 (38), 16912-16927, 2011
Kinetic models of cyclosporin A in polar and apolar environments reveal multiple congruent conformational states
J Witek, BG Keller, M Blatter, A Meissner, T Wagner, S Riniker
Journal of chemical information and modeling 56 (8), 1547-1562, 2016
Complex RNA folding kinetics revealed by single-molecule FRET and hidden Markov models
BG Keller, A Kobitski, A Jäschke, GU Nienhaus, F Noé
Journal of the American Chemical Society 136 (12), 4534-4543, 2014
Dynamic properties of force fields
F Vitalini, ASJS Mey, F Noé, BG Keller
The Journal of Chemical Physics 142 (8), 2015
Density-based cluster algorithms for the identification of core sets
O Lemke, BG Keller
The Journal of chemical physics 145 (16), 2016
Markov models and dynamical fingerprints: Unraveling the complexity of molecular kinetics
BG Keller, JH Prinz, F Noé
Chemical Physics 396, 92-107, 2012
Computational close up on protein–protein interactions: how to unravel the invisible using molecular dynamics simulations?
C Rakers, M Bermudez, BG Keller, J Mortier, G Wolber
Wiley Interdisciplinary Reviews: Computational Molecular Science 5 (5), 345-359, 2015
Rationalization of the membrane permeability differences in a series of analogue cyclic decapeptides
J Witek, S Wang, B Schroeder, R Lingwood, A Dounas, HJ Roth, ...
Journal of chemical information and modeling 59 (1), 294-308, 2018
Interconversion rates between conformational states as rationale for the membrane permeability of cyclosporines
J Witek, M Mühlbauer, BG Keller, M Blatter, A Meissner, T Wagner, ...
ChemPhysChem 18 (23), 3309-3314, 2017
Girsanov reweighting for metadynamics simulations
L Donati, BG Keller
The Journal of chemical physics 149 (7), 2018
Single-molecule FRET reveals the energy landscape of the full-length SAM-I riboswitch
C Manz, AY Kobitski, A Samanta, BG Keller, A Jäschke, GU Nienhaus
Nature chemical biology 13 (11), 1172-1178, 2017
Girsanov reweighting for path ensembles and Markov state models
L Donati, C Hartmann, BG Keller
The Journal of chemical physics 146 (24), 2017
Intradomain allosteric network modulates calcium affinity of the C-type lectin receptor langerin
J Hanske, S Aleksić, M Ballaschk, M Jurk, E Shanina, M Beerbaum, ...
Journal of the American Chemical Society 138 (37), 12176-12186, 2016
Broad substrate tolerance of tubulin tyrosine ligase enables one-step site-specific enzymatic protein labeling
D Schumacher, O Lemke, J Helma, L Gerszonowicz, V Waller, T Stoschek, ...
Chemical science 8 (5), 3471-3478, 2017
A basis set for peptides for the variational approach to conformational kinetics
F Vitalini, F Noé, BG Keller
Journal of chemical theory and computation 11 (9), 3992-4004, 2015
An analysis of the validity of Markov state models for emulating the dynamics of classical molecular systems and ensembles
B Keller, P Hunenberger, WF van Gunsteren
Journal of Chemical Theory and Computation 7 (4), 1032-1044, 2011
Estimation of the infinitesimal generator by square-root approximation
L Donati, M Heida, BG Keller, M Weber
Journal of Physics: Condensed Matter 30 (42), 425201, 2018
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