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2022

• Article
  B. Mohr, K. Shmilovich, I. S. Kleinwächter, D. Schneider, A. L. Ferguson, and T. Bereau. Data-driven discovery of cardiolipin-selective small molecules by computational active learning. Chemical Science 13(16), pp. 4498-4511.
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• Article
  I. Kleinwächter, B. Mohr, A. Joppe, N. Hellmann, T. Bereau, H. D. Osiewacz, and D. Schneider. CLiB - a novel cardiolipin-binder isolated via data-driven and in vitro screening. RSC Chemical Biology 3(7), pp. 941-954.
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2021

• Article
  M. Stieffenhofer, T. Bereau, and M. Wand. Adversarial reverse mapping of condensed-phase molecular structures: Chemical transferability. APL Materials 9(3), 031107.
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• Article
  M. Bause and T. Bereau. Reweighting non-equilibrium steady-state dynamics along collective variables. Journal of Chemical Physics 154(13), 134105.
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• Article
  I. S. Kleinwächter, S. Pannwitt, A. Centi, N. Hellmann, E. Thines, T. Bereau, and D. Schneider. The Bacteriostatic Activity of 2-Phenylethanol Derivatives Correlates with Membrane Binding Affinity. Membranes 11(4), 254.
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• Article
  J. F. Rudzinski, S. Kloth, S. Wörner, T. Pal, K. Kremer, T. Bereau, and M. Vogel. Dynamical properties across different coarse-grained models for ionic liquids. Journal of Physics-Condensed Matter 33(22), 224001.
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• Article
  M. Girard and T. Bereau. Computer simulations of lipid regulation by molecular semigrand canonical ensembles. Biophysical Journal 120(12), pp. 2370-2373.
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• Article
  M. Girard and T. Bereau. Finite-size transitions in complex membranes. Biophysical Journal 120(12), pp. 2436-2443.
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• Article
  A. Dutta, J. Vreeken, L. M. Ghiringhelli, and T. Bereau. Data-driven equation for drug-membrane permeability across drugs and membranes. Journal of Chemical Physics 154(24), 244114.
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• Article
  P. Mondal, P.-A. Cazade, A. K. Das, T. Bereau, and M. Meuwly. Multipolar Force Fields for Amide-I Spectroscopy from Conformational Dynamics of the Alanine Trimer. The journal of Physical Chemistry. B 125(39), pp. 10928-10938.
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• Article
  T. Bereau. Computational compound screening of biomolecules and soft materials by molecular simulations. Modelling and Simulation in Materials Science and Engineering 29(2), 023001.
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• Article
  Martin Girard and Tristan Bereau. Insights into Regulation of Cell Membranes through Regulated Ensembles. Biophysical Journal 120(3, Supplement 1), p. 5A.
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• Article
  Tristan Bereau. Inserting Small Molecules Across Membrane Mixtures: Insight from the Potential of Mean Force. Biophysical Journal 120(3, Supplement 1), p. 10A.
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• Article
  Yasemin Bozkurt Varolgunes, Tristan Bereau, and Joseph F. Rudzinski. Automated Identification of Collective Variables and Metastable States from Molecular Dynamics Data. Biophysical Journal 120(3, Supplement 1), p. 79A.
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2020

• Article
  C. Rauer and T. Bereau. Hydration free energies from kernel-based machine learning: Compound-database bias. Journal of Chemical Physics 153(1), 014101.
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• Article
  M. Girard and T. Bereau. Regulating Lipid Composition Rationalizes Acyl Tail Saturation Homeostasis in Ectotherms. Biophysical Journal 119(5), pp. 892-899.
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• Article
  C. Liu, J. G. Brandenburg, O. Valsson, K. Kremer, and T. Bereau. Free-energy landscape of polymer-crystal polymorphism. Soft Matter 16(42), pp. 9683-9692.
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• Article
  J. W. Barnett, C. R. Bilchak, Y. Wang, B. C. Benicewicz, L. A. Murdock, T. Bereau, and S. K. Kumar. Designing exceptional gas-separation polymer membranes using machine learning. Science Advances 6(20), eaaz4301.
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• Article
  C. Scherer, R. Scheid, D. Andrienko, and T. Bereau. Kernel-Based Machine Learning for Efficient Simulations of Molecular Liquids. Journal of Chemical Theory and Computation 16(5), pp. 3194-3204.
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• Article
  C. Hoffmann, A. Centi, R. Menichetti, and T. Bereau. Molecular dynamics trajectories for 630 coarse-grained drug-membrane permeations. Scientific Data 7, 51.
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• Article
  A. Centi, A. Dutta, S. H. Parekh, and T. Bereau. Inserting Small Molecules across Membrane Mixtures. Biophysical Journal 118(6), pp. 1321-1332.
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• Article
  A. H. R. Koch, S. Morsbach, T. Bereau, G. Lévêque, H.-J. Butt, M. Deserno, K. Landfester, and G. Fytas. Probing Nanoparticle/Membrane Interactions by Combining Amphiphilic Diblock Copolymer Assembly and Plasmonics. The journal of Physical Chemistry. B 124(5), pp. 742-750.
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• Article
  J. F. Rudzinski and T. Bereau. Coarse-grained conformational surface hopping. Journal of Chemical Physics 153(21), 214110.
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• Article
  M. Stieffenhofer, M. Wand, and T. Bereau. Adversarial reverse mapping of equilibrated condensed-phase molecular structures. Machine Learning: Science and Technology 1(4), 045014.
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• Article
  Y. B. Varolgünes, T. Bereau, and J. F. Rudzinski. Interpretable embeddings from molecular simulations using Gaussian mixture variational autoencoders. Machine Learning: Science and Technology 1(1), 015012.
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