Dr. Tristan Bereau

Tristan received his B.Sc. degree in Physics at the École Polytechnique Fédérale de Lausanne (EPFL) in Lausanne, Switzerland in 2006. In 2011, he completed a Ph.D. in physics at Carnegie Mellon University, Pittsburgh, PA, USA. In 2012, Tristan moved to the University of Basel as a postdoctoral researcher. He joined the Max Planck Institute for Polymer Research in 2014 as a group leader. Since 2016 he is an Emmy Noether group leader. His work focuses on the interface between multiscale modeling, biomolecular systems, and machine learning.

Research Interests

Computational high-throughput molecular dynamics
We devise a protocol to screen the thermodynamic properties of small molecules in a complex environment using classical molecular dynamics. We exploit the ability of transferable coarse-grained models to reduce the size of chemical space. An emphasis on generating in silico databases helps us establish structure-property relationships.

Molecular kinetics
We explore the further development of methods and techniques to improve the description and modeling of kinetic properties in multiscale simulation models. Topics of interest include kinetic consistency in coarse-grained models, Markov state models in complex soft-matter systems, and non-equilibrium reweighting.

Publications

1.
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)
2.
Bereau, T.; Rudzinski, J. F.: Accurate Structure-Based Coarse Graining Leads to Consistent Barrier-Crossing Dynamics. Physical Review Letters 121 (25), 256002 (2018)
3.
Bause, M.; Wittenstein, T.; Kremer, K.; Bereau, T.
Microscopic reweighting for non-equilibrium steady states dynamics
https://arxiv.org/abs/1907.08480
4.
Bereau, T.; Kremer, K.: Automated Parametrization of the Coarse-Grained Martini Force Field for Small Organic Molecules. Journal of Chemical Theory and Computation 11 (6), pp. 2783 - 2791 (2015)
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