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Results: 36
Number of items: 36
  • Open Access
    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
  • Open Access
    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
  • Open Access
    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
  • 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
  • Open Access
    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
  • Open Access
    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
  • Open Access
    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
  • Open Access
    Bause, M., & Bereau, T. (2021). Reweighting non-equilibrium steady-state dynamics along collective variables. Journal of Chemical Physics, 154(13), Article 134105. https://doi.org/10.1063/5.0042972
  • Open Access
    Dutta, A., Vreeken, J., Ghiringhelli, L. M., & Bereau, T. (2021). Data-driven equation for drug-membrane permeability across drugs and membranes. Journal of Chemical Physics, 154(24), Article 244114. https://doi.org/10.1063/5.0053931
  • Open Access
    Mondal, P., Cazade, P.-A., Das, A. K., Bereau, T., & Meuwly, M. (2021). Multipolar Force Fields for Amide-I Spectroscopy from Conformational Dynamics of the Alanine Trimer. Journal of Physical Chemistry B, 125(39), 10928-10938. https://doi.org/10.1021/acs.jpcb.1c05423
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