SbS@UvA Club: Soft-matter materials modeling in the data-driven era

06/03/2020 @ 14:00 – 18:00
2nd and 3rd floor of the UvA Institute for Advanced Study (IAS) Oude Turfmarkt 147 Amsterdam


Dr Tristan Bereau, from Computational Soft Matter Lab, UvA,


Advanced statistical methods are rapidly impregnating many scientific fields, offering new perspectives on long-standing problems. In materials science, data-driven methods are already bearing fruit in various disciplines, such as hard condensed matter or inorganic chemistry, while comparatively little has happened in soft matter.

I will describe how we use multiscale simulations to leverage data-driven methods in soft matter. We aim at establishing structure-property relationships for complex thermodynamic processes across the chemical space of small molecules. Akin to screening experiments, we devise a high-throughput coarse-grained simulation
framework. Coarse-graining is an appealing screening strategy for two main reasons: it significantly reduces the size of chemical space and it can suggest a low-dimensional representation of the structure-property relationship.

To illustrate these aspects, I will model the passive translocation of small molecules across a phospholipid bilayer. Our systematic exploration generates predictions for more than 1 million small molecules, and connects key functional groups to the thermodynamic process. I will further outline recent results to drive phase transitions in lipid mixtures and strategies for rational compound design.

14:00-16:00 : Informal discussions

16:00-17:00 : Plenary lecture

17:00-18:00 : drinks

You can find an agenda for weekly meetings on IAS website.

About the Friday Club
It’s a weekly informal gathering, where you can bring your issues/projects to discuss, help others to find solutions for their projects, exchange ideas and meet newpeople. The SbS Club opens at 14:00and there is no agenda other than a plenary session from 16:00-17:00, organized by junior scientists (e.g. lectures, discussions, a journal club).