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

When:
06/03/2020 @ 14:00 – 18:00
2020-03-06T14:00:00+01:00
2020-03-06T18:00:00+01:00
Where:
2nd and 3rd floor of the UvA Institute for Advanced Study (IAS) Oude Turfmarkt 147 Amsterdam

BY:

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


ABSTRACT

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.

PROGRAMME
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).