| Accurate free energies for complex condensed-phase reactions using an artificial neural network corrected DFTB/MM methodology CL Gómez-Flores, D Maag, M Kansari, VQ Vuong, S Irle, F Gräter, ... Journal of Chemical Theory and Computation 18 (2), 1213-1226, 2022 | 26 | 2022 |
| Electrostatic interactions contribute to the control of intramolecular thiol–disulfide isomerization in a protein D Maag, M Putzu, CL Gómez-Flores, F Gräter, M Elstner, T Kubař Physical Chemistry Chemical Physics, 2021 | 8 | 2021 |
| O to bR transition in bacteriorhodopsin occurs through a proton hole mechanism D Maag, T Mast, M Elstner, Q Cui, T Kubař Proceedings of the National Academy of Sciences 118 (39), e2024803118, 2021 | 7 | 2021 |
| Reduction pathway of glutaredoxin 1 investigated with QM/MM molecular dynamics using a neural network correction J Böser, T Kubař, M Elstner, D Maag The Journal of Chemical Physics 157 (15), 2022 | 4 | 2022 |
| Disulfide bond reduction and exchange in C4 domain of von Willebrand factor undermines platelet binding F Kutzki, D Butera, AJ Lay, D Maag, J Chiu, HG Woon, T Kubař, M Elstner, ... Journal of Thrombosis and Haemostasis 21 (8), 2089-2100, 2023 | 2 | 2023 |
| Mechanism of proton-coupled electron transfer described with QM/MM implementation of coupled-perturbed density-functional tight-binding D Maag, J Böser, HA Witek, B Hourahine, M Elstner, T Kubař The Journal of Chemical Physics 158 (12), 2023 | 2 | 2023 |
| Enhanced sampling methods applied to chemical reactions in proteins DM Maag Institut für Physikalische Chemie (IPC), Karlsruher Institut für Technologie …, 2022 | | 2022 |
