Publications | T. Bereau

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)

Bereau, T.: Computational compound screening of biomolecules and soft materials by molecular simulations. Modelling and Simulation in Materials Science and Engineering 29 (2), 023001 (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)

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)

Bause, M.; Wittenstein, T.; Kremer, K.; Bereau, T.: Microscopic reweighting for nonequilibrium steady-state dynamics. Physical Review E 100 (6), 060103 (2019)

Kanekal, K.; Bereau, T.: Resolution limit of data-driven coarse-grained models spanning chemical space. The Journal of Chemical Physics 151 (16), 164106 (2019)

Menichetti, R.; Bereau, T.: Revisiting the Meyer-Overton rule for drug-membrane permeabilities. Molecular Physics (2019)

Girard, M.; Ehlen, A.; Shakya, A.; Bereau, T.; De La Cruz, M. O.: Hoobas: A highly object-oriented builder for molecular dynamics. Computational Materials Science 167, pp. 25 - 33 (2019)

Hoffmann, C.; Menichetti, R.; Kanekal, K.; Bereau, T.: Controlled exploration of chemical space by machine learning of coarse-grained representations. Physical Review E 100 (3), 033302 (2019)

Menichetti, R.; Kanekal, K.; Bereau, T.: Drug-Membrane Permeability across Chemical Space. ACS Central Science 5 (2), pp. 290 - 298 (2019)