Discovering new molecules on the computer

News research group at the Max Planck Institute for Polymer Research

Dr. Tristan Bereau, scientist at the Max Planck Institute for Polymer Research (MPI-P) in Mainz, has received a grant over 916,000 euros from the German Research Foundation (DFG) for his project on computer simulations of biomolecules using coarse-grained models. Enrolled in the DFG’s Emmy Noether Programme since March 1, 2016, the French physicist leads an independent research group at the MPI-P that focuses on identifying compounds with specific biochemical functions. After a positive evaluation of the first three years, the grant will be extended for another two years with an additional amount of 415,000 euros.

The computer-aided rational design of small molecules has great potential for the understanding and optimization of biomolecular processes. © MPI-P

The number of small organic molecules is overwhelmingly large – so large that most of them will remain unexplored. But some of them possess remarkable features and can carry out valuable biological functions, when for example processed into medical drugs and anesthetics. “Yet selecting the right molecule to fulfill a specific purpose poses a grand challenge. The task is quite similar to finding a needle in a haystack,” says Bereau. Leading a group of four researchers, Bereau aims at exploring the diversity of small organic molecules by a combination of high-throughput multiscale simulations and data-driven approaches. Thus, the project rounds off efforts made at the MPI-P’s different research groups to develop structure-property relationships in soft matter. The findings will foster a better understanding of different organic molecules to then be able to develop new pharmaceutical drugs based on this knowledge.

Dr. Tristan Bereau with a scientist of his team © MPI-P

About the project:

The Emmy Noether Programme, named after the famous mathematician Emmy Noether (1882-1935), supports outstanding young researchers in achieving independence at an early stage of their careers. It enables them to rapidly qualify for a leading position in science by leading an independent junior research group.

About Tristan Bereau:

Tristan Bereau is head of the Biomolecular Simulations group at the Max Planck Institute for Polymer Research. In 2011, he completed his Ph.D. in computational biophysics at Carnegie Mellon University in Pittsburgh, USA, developing coarse-grained models for proteins and lipids. He then worked as a postdoc on accurate descriptions of electrostatic interactions in the context of protein-ligand binding at the University of Basel and the Novartis Institute of Biomedical Research, Switzerland.


Max-Planck-Istitut für Polymerforschung, press release, 2016-03-07.


Deutsche Forschungsgemeinschaft (DFG)
Max-Planck-Institut für Polymerforschung


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