Publications of Tristan Bereau

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)

Centi, A.; Dutta, A.; Parekh, S. H.; Bereau, T.: Inserting Small Molecules across Membrane Mixtures: Insight from the Potential of Mean Force. Biophysical Journal 118 (6), pp. 1321 - 1332 (2020)

Hoffmann, C.; Centi, A.; Menichetti, R.; Bereau, T.: Molecular dynamics trajectories for 630 coarse-grained drug-membrane permeations. Scientific Data 7 (1), 51 (2020)

Koch, A. H. R.; Morsbach, S.; Bereau, T.; Lévêque, G.; Butt, H.-J.; Deserno, M.; Landfester, K.; Fytas, G.: Probing Nanoparticle/Membrane Interactions by Combining Amphiphilic Diblock Copolymer Assembly and Plasmonics. The Journal of Physical Chemistry B 124 (5), pp. 742 - 750 (2020)

Girard, M.; Bereau, T.: Regulating Lipid Composition Rationalizes Acyl Tail Saturation Homeostasis in Ectotherms. Biophysical Journal 119 (5), pp. 892 - 899 (2020)

Liu, C.; Brandenburg, J. G.; Valsson, O.; Kremer, K.; Bereau, T.: Free-energy landscape of polymer-crystal polymorphism. Soft Matter 16 (42), pp. 9683 - 9692 (2020)

Rudzinski, J. F.; Bereau, T.: Coarse-grained conformational surface hopping: Methodology and transferability. The Journal of Chemical Physics 153 (21), 0031249 (2020)

Scherer, C.; Scheid, R.; Andrienko, D.; Bereau, T.: Kernel-Based Machine Learning for Efficient Simulations of Molecular Liquids. Journal of Chemical Theory and Computation 16 (5), pp. 3194 - 3204 (2020)