Search results
Results: 36
Number of items: 36
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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 -
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
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Dutta, A., Bereau, T., & Vilgis, T. A. (2022). Identifying Sequential Residue Patterns in Bitter and Umami Peptides. ACS Food Science and Technology, 2(11), 1773-1780. https://doi.org/10.1021/acsfoodscitech.2c00251
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Mohr, B., Shmilovich, K., Kleinwächter, I., Schneider, D., Ferguson, A. L., & Bereau, T. (2021). Supporting data for: "Data-driven discovery of cardiolipin-selective small molecules by computational active learning" [Data set]. Zenodo. https://doi.org/10.5281/zenodo.5507578
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Girard, M., & Bereau, T. (2021). Computer simulations of lipid regulation by molecular semigrand canonical ensembles. Biophysical Journal, 120(12), 2370-2373. https://doi.org/10.1016/j.bpj.2021.04.025
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Stieffenhofer, M., Bereau, T., & Wand, M. (2021). Adversarial reverse mapping of condensed-phase molecular structures: Chemical transferability. APL Materials, 9(3), Article 031107. https://doi.org/10.1063/5.0039102
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Girard, M., & Bereau, T. (2021). Finite-size transitions in complex membranes. Biophysical Journal, 120(12), 2436-2443. https://doi.org/10.1016/j.bpj.2021.03.043
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Rudzinski, J. F., Kloth, S., Wörner, S., Pal, T., Kremer, K., Bereau, T., & Vogel, M. (2021). Dynamical properties across different coarse-grained models for ionic liquids. Journal of Physics Condensed Matter, 33(22), Article 224001. https://doi.org/10.1088/1361-648X/abe6e1
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Kleinwächter, I. S., Pannwitt, S., Centi, A., Hellmann, N., Thines, E., Bereau, T., & Schneider, D. (2021). The Bacteriostatic Activity of 2-Phenylethanol Derivatives Correlates with Membrane Binding Affinity. Membranes, 11(4), Article 254. https://doi.org/10.3390/membranes11040254
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Bereau, T. (2021). Computational compound screening of biomolecules and soft materials by molecular simulations. Modelling and Simulation in Materials Science and Engineering, 29(2), Article 023001. https://doi.org/10.1088/1361-651X/abd042
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