Publications of Tristan Bereau

Kaygisiz, K.; Rauch-Wirth, L.; Dutta, A.; Yu, X.; Nagata, Y.; Bereau, T.; Münch, J.; Synatschke, C. V.; Weil, T.: Data-mining unveils structure-property-activity correlation of viral infectivity enhancing self-assembling peptides. Nature Communications 14, 5121 (2023)

Kaygisiz, K.; Dutta, A.; Rauch-Wirth, L.; Synatschke, C. V.; Münch, J.; Bereau, T.; Weil, T.: Inverse design of viral infectivity-enhancing peptide fibrils from continuous protein-vector embeddings. Biomaterials Science 11 (15), pp. 5251 - 5261 (2023)

Mohr, B.; van der Mast, D.; Bereau, T.: Condensed-Phase Molecular Representation to Link Structure and Thermodynamics in Molecular Dynamics. Journal of Chemical Theory and Computation 19 (14), pp. 4770 - 4779 (2023)

Girard, M.; Bereau, T.: Induced asymmetries in membranes. Biophysical Journal 122 (11), pp. 2092 - 2098 (2023)

Dutta, A.; Bereau, T.; Vilgis, T. A.: Identifying Sequential Residue Patterns in Bitter and Umami Peptides. ACS Food Science & Technology 2 (11), pp. 1773 - 1780 (2022)

Kanekal, K.; Rudzinski, J. F.; Bereau, T.: Broad chemical transferability in structure-based coarse-graining. The Journal of Chemical Physics 157 (10), 104102 (2022)

Stieffenhofer, M.; Scherer, C.; May, F.; Bereau, T.; Andrienko, D.: Benchmarking coarse-grained models of organic semiconductors via deep backmapping. Frontiers in Chemistry 10, 982757 (2022)

Scheffler, M.; Aeschlimann, M.; Albrecht, M.; Bereau, T.; Bungartz, H.-J.; Felser, C.; Greiner, M.; Groß, A.; Koch, C. T.; Kremer, K. et al.; Nagel, W. E.; Scheidgen, M.; Wöll, C.; Draxl, C.: FAIR data enabling new horizons for materials research. Nature 604 (7907), pp. 635 - 642 (2022)

Mohr, B.; Shmilovich, K.; Kleinwächter, I. S.; Schneider, D.; Ferguson, A. L.; Bereau, T.: Data-driven discovery of cardiolipin-selective small molecules by computational active learning. Chemical Science 13, pp. 4498 - 4511 (2022)

Mondal, P.; Cazade, P.-A.; Das, A. K.; Bereau, T.; Meuwly, M.: Multipolar Force Fields for Amide-I Spectroscopy from Conformational Dynamics of the Alanine Trimer. The Journal of Physical Chemistry B 125 (19), pp. 10928 - 10938 (2021)

Dutta, A.; Vreeken, J.; Ghiringhelli, L. M.; Bereau, T.; Bereau, T.: Data-driven equation for drug–membrane permeability across drugs and membranes. The Journal of Chemical Physics 154 (24), 244114 (2021)

Girard, M.; Bereau, T.: Computer simulations of lipid regulation by molecular semigrand canonical ensembles. Biophysical Journal 120 (12), pp. 2370 - 2373 (2021)

Girard, M.; Bereau, T.: Finite-size transitions in complex membranes. Biophysical Journal 120 (12), pp. 2436 - 2443 (2021)

Rudzinski, J. F.; Kloth, S.; Woerner, S.; Pal, T.; Kremer, K.; Bereau, T.; Vogel, M.: Dynamical properties across different coarse-grained models for ionic liquids. Journal of Physics: Condensed Matter 33 (22), 224001 (2021)

Bause, M.; Bereau, T.: Reweighting non-equilibrium steady-state dynamics along collective variables. The Journal of Chemical Physics 154 (13), 134105 (2021)

Kleinwächter, I. S.; Pannwitt, S.; Centi, A.; Hellmann, N.; Thines, E.; Bereau, T.; Schneider, D.: The Bacteriostatic Activity of 2-Phenylethanol Derivatives Correlates with Membrane Binding Affinity. Membranes 11 (4), 254 (2021)

Stieffenhofer, M.; Bereau, T.; Wand, M.: Adversarial reverse mapping of condensed-phase molecular structures: Chemical transferability. APL Materials 9 (3), 031107 (2021)

Rauer, C.; Bereau, T.: Hydration free energies from kernel-based machine learning: Compound-database bias. The Journal of Chemical Physics 153 (1), 014101 (2020)

Barnett, W.; Bilchak, C. R.; Wang, Y.; Benicewicz, B. C.; Murdock, L. A.; Bereau, T.; Kumar, S. K.: Designing exceptional gas-separation polymer membranes using machine learning. Science Advances 6 (20), eaaz4301 (2020)

Bozkurt Varolgunes, Y.; Bereau, T.; Rudzinski, J. F.: Interpretable embeddings from molecular simulations using Gaussian mixture variational autoencoders. Machine Learning: Science and Technology 1 (1), 015012 (2020)