Kanekal, K. H., Rudzinski, J. F., & Bereau, T. (2022). Broad chemical transferability in structure-based coarse-graining. Journal of Chemical Physics, 157(10), Article 104102. https://doi.org/10.1063/5.0104914

Kleinwächter, I., Mohr, B., Joppe, A., Hellmann, N., Bereau, T., Osiewacz, H. D., & Schneider, D. (2022). CLiB - a novel cardiolipin-binder isolated via data-driven and in vitro screening. RSC Chemical Biology, 3(7), 941-954. https://doi.org/10.1039/d2cb00125j

Stieffenhofer, M., Scherer, C., May, F., Bereau, T., & Andrienko, D. (2022). Benchmarking coarse-grained models of organic semiconductors via deep backmapping. Frontiers in Chemistry, 10, Article 982757. https://doi.org/10.3389/fchem.2022.982757

Nass, K. J., Ilie, I. M., Saller, M. J., Driessen, A. J. M., Caflisch, A., Kammerer, R. A., & Li, X. (2022). The role of the N-terminal amphipathic helix in bacterial YidC: Insights from functional studies, the crystal structure and molecular dynamics simulations. Biochimica et Biophysica Acta Biomembranes, 1864(3), Article 183825. https://doi.org/10.1016/j.bbamem.2021.183825

Dehabadi, M. H., Caflisch, A., Ilie, I. M., & Firouzi, R. (2022). Interactions of Curcumin’s Degradation Products with the Aβ₄₂ Dimer: A Computational Study. Journal of Physical Chemistry B, 126(39), Article 76267. https://doi.org/10.1021/acs.jpcb.2c05846

Rahbari, A., Hartkamp, R., Moultos, O. A., Bos, A., Van Den Broeke, L. J. P., Ramdin, M., Dubbeldam, D., Lyulin, A. V., & Vlugt, T. J. H. (2022). Electro-osmotic Drag and Thermodynamic Properties of Water in Hydrated Nafion Membranes from Molecular Dynamics. Journal of Physical Chemistry C, 126(18), 8121–8133. https://doi.org/10.1021/acs.jpcc.2c01226

Mohr, B., Shmilovich, K., Kleinwächter, I. S., Schneider, D., Ferguson, A. L., & Bereau, T. (2022). Data-driven discovery of cardiolipin-selective small molecules by computational active learning. Chemical Science, 13(16), 4498-4511. https://doi.org/10.1039/d2sc00116k

Ilie, I. M., Bacci, M., Vitalis, A., & Caflisch, A. (2022). Antibody binding modulates the dynamics of the membrane-bound prion protein. Biophysical Journal, 121(14), 2813-2825. https://doi.org/10.1016/j.bpj.2022.06.007

Wen, Z., Pintossi, D., Nuño, M., & Noël, T. (2022). Membrane-based TBADT recovery as a strategy to increase the sustainability of continuous-flow photocatalytic HAT transformations. Nature Communications, 13, Article 6147. https://doi.org/10.1038/s41467-022-33821-9

Agarwal, U., Rigutto, M. S., Zuidema, E., Jansen, A. P. J., Poursaeidesfahani, A., Sharma, S., Dubbeldam, D., & Vlugt, T. J. H. (2022). Kinetics of zeolite-catalyzed heptane hydroisomerization and hydrocracking with CBMC-modeled adsorption terms: Zeolite Beta as a large pore base case. Journal of Catalysis, 415, 37-50. https://doi.org/10.1016/j.jcat.2022.09.026