Publications of Tristan Bereau

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)

Rudzinski, J. F.; Radu, M.; Bereau, T.: Automated detection of many-particle solvation states for accurate characterizations of diffusion kinetics. The Journal of Chemical Physics 150 (2), 024102 (2019)

Schilling, C.; Mack, T.; Lickfett, S.; Sieste, S.; Ruggeri, F. S.; Šneideris, T.; Dutta, A.; Bereau, T.; Naraghi, R.; Sinske, D. et al.; Knowles, T. P. J.; Synatschke, C. V.; Weil, T.; Knöll, B.: Sequence-Optimized Peptide Nanofibers as Growth Stimulators for Regeneration of Peripheral Neurons. Advanced Functional Materials 29 (24), 1809112 (2019)

Wörner, S. J.; Bereau, T.; Kremer, K.; Rudzinski, J. F.: Direct route to reproducing pair distribution functions with coarse-grained models via transformed atomistic cross correlations. The Journal of Chemical Physics 151 (24), 244110 (2019)

Bereau, T.; DiStasio, R. A.; Tkatchenko, A.; von Lilienfeld, O. A.: Non-covalent interactions across organic and biological subsets of chemical space: Physics-based potentials parametrized from machine learning. The Journal of Chemical Physics 148 (24), 241706 (2018)

Bereau, T.; Rudzinski, J. F.: Accurate Structure-Based Coarse Graining Leads to Consistent Barrier-Crossing Dynamics. Physical Review Letters 121 (25), 256002 (2018)

Liu, C.; Kremer, K.; Bereau, T.: Polymorphism of Syndiotactic Polystyrene Crystals from Multiscale Simulations. Advanced theory and simulations 1 (7), 1800024 (2018)

Menichetti, R.; Kremer, K.; Bereau, T.: Efficient potential of mean force calculation from multiscale simulations: Solute insertion in a lipid membrane. Biochemical and Biophysical Research Communications 498 (2), pp. 282 - 287 (2018)

Morsbach, S.; Gonella, G.; Mailänder, V.; Wegner, S.; Wu, S.; Weidner, T.; Berger, R.; Koynov, K.; Vollmer, D.; Encinas, N. et al.; Kuan, S. L.; Bereau, T.; Kremer, K.; Weil, T.; Bonn, M.; Butt, H.-J.; Landfester, K.: Engineering Proteins at Interfaces: From Complementary Characterization to Material Surfaces with Designed Functions. Angewandte Chemie International Edition 57 (39), pp. 12626 - 12648 (2018)

Rudzinski, J. F.; Bereau, T.: The Role of Conformational Entropy in the Determination of Structural-Kinetic Relationships for Helix-Coil Transitions. Computation 6 (1), 21 (2018)

Rudzinski, J. F.; Bereau, T.: Structural-kinetic-thermodynamic relationships identified from physics-based molecular simulation models. The Journal of Chemical Physics 148 (20), 204111 (2018)

Franz, J.; Bereau, T.; Pannwitt, S.; Anbazhagan, V.; Lehr, A.; Nubbemeyer, U.; Dietz, U.; Bonn, M.; Weidner, T.; Schneider, D.: Nitrated Fatty Acids Modulate the Physical Properties of Model Membranes and the Structure of Transmembrane Proteins. Chemistry – A European Journal 23 (40), pp. 9690 - 9697 (2017)

Menichetti, R.; Kanekal, K.; Kremer, K.; Bereau, T.: In silico screening of drug-membrane thermodynamics reveals linear relations between bulk partitioning and the potential of mean force. The Journal of Chemical Physics 147 (12), 125101 (2017)

Bereau, T.; Andrienko, D.; Kremer, K.: Research Update: Computational materials discovery in soft matter. APL Materials 4 (5), 053101 (2016)