| An open-source drug discovery platform enables ultra-large virtual screens C Gorgulla, A Boeszoermenyi, ZF Wang, PD Fischer, PW Coote, ... Nature 580 (7805), 663-668, 2020 | 431 | 2020 |
| Generalized Markov state modeling method for nonequilibrium biomolecular dynamics: exemplified on amyloid β conformational dynamics driven by an oscillating electric field B Reuter, M Weber, K Fackeldey, S Röblitz, ME Garcia Journal of Chemical Theory and Computation 14 (7), 3579-3594, 2018 | 39 | 2018 |
| A square root approximation of transition rates for a Markov state model HC Lie, K Fackeldey, M Weber SIAM Journal on Matrix Analysis and Applications 34 (2), 738-756, 2013 | 36 | 2013 |
| Emerging frontiers in virtual drug discovery: From quantum mechanical methods to deep learning approaches C Gorgulla, A Jayaraj, K Fackeldey, H Arthanari Current opinion in chemical biology 69, 102156, 2022 | 25 | 2022 |
| Set-free Markov state model building M Weber, K Fackeldey, C Schütte The Journal of chemical physics 146 (12), 2017 | 22 | 2017 |
| G-PCCA: Spectral clustering for non-reversible Markov chains M Weber, K Fackeldey | 22 | 2015 |
| Multiscale coupling in function space—weak coupling between molecular dynamics and continuum mechanics K Fackeldey, R Krause International journal for numerical methods in engineering 79 (12), 1517-1535, 2009 | 22 | 2009 |
| VirtualFlow ants—ultra-large virtual screenings with artificial intelligence driven docking algorithm based on ant colony optimization C Gorgulla, SS Çınaroğlu, PD Fischer, K Fackeldey, G Wagner, ... International Journal of Molecular Sciences 22 (11), 5807, 2021 | 21 | 2021 |
| Generalized Markov modeling of nonreversible molecular kinetics B Reuter, K Fackeldey, M Weber The Journal of chemical physics 150 (17), 2019 | 20 | 2019 |
| GenPCCA—Markov state models for non-equilibrium steady states K Fackeldey, M Weber WIAS Rep 29, 70-80, 2017 | 17 | 2017 |
| Approximative policy iteration for exit time feedback control problems driven by stochastic differential equations using tensor train format K Fackeldey, M Oster, L Sallandt, R Schneider Multiscale Modeling & Simulation 20 (1), 379-403, 2022 | 16 | 2022 |
| From metastable to coherent sets—Time-discretization schemes K Fackeldey, P Koltai, P Névir, H Rust, A Schild, M Weber Chaos: An Interdisciplinary Journal of Nonlinear Science 29 (1), 2019 | 16 | 2019 |
| Spectral clustering for non-reversible Markov chains K Fackeldey, A Sikorski, M Weber Computational and Applied Mathematics 37, 6376-6391, 2018 | 15 | 2018 |
| Investigation of the ergopeptide epimerization process K Andrae, S Merkel, V Durmaz, K Fackeldey, R Köppen, M Weber, ... Computation 2 (3), 102-111, 2014 | 13 | 2014 |
| Computing the minimal rebinding effect included in a given kinetics M Weber, K Fackeldey Multiscale Modeling & Simulation 12 (1), 318-334, 2014 | 11 | 2014 |
| Accounting of receptor flexibility in ultra-large virtual screens with VirtualFlow using a grey wolf optimization method C Gorgulla, K Fackeldey, G Wagner, H Arthanari Supercomputing frontiers and innovations 7 (3), 4, 2020 | 10 | 2020 |
| Adaptive spectral clustering with application to tripeptide conformation analysis F Haack, K Fackeldey, S Röblitz, O Scharkoi, M Weber, B Schmidt The Journal of Chemical Physics 139 (19), 2013 | 10 | 2013 |
| Virtualflow 2.0-the next generation drug discovery platform enabling adaptive screens of 69 billion molecules C Gorgulla, AK Nigam, M Koop, S Selim Çınaroğlu, C Secker, ... bioRxiv, 2023.04. 25.537981, 2023 | 8 | 2023 |
| Challenges in atomistic-to-continuum coupling K Fackeldey Mathematical Problems in Engineering 2015, 2015 | 8 | 2015 |
| ZIBgridfree: efficient conformational analysis by partition-of-unity coupling A Bujotzek, O Schütt, A Nielsen, K Fackeldey, M Weber Journal of Mathematical Chemistry 52 (3), 781-804, 2014 | 8 | 2014 |
