Research Talk

16.01.2026

Multiscale simulations of key molecular events at the synapsis & Using high performance computing to optimize brain models across scales

Speaker:
Prof. Dr. Paolo Carloni & Dr. Sandra Diaz (Forschungszentrum Jülich)

Venue:
NB 3/57 / Zoom

Starting time:
11:00 am

Multiscale simulations of key molecular events at the synapsis (Carloni):

To understand how drugs affect the brain and how diseases impact the central nervous system, we need to uncover the principles of chemical neurotransmission. Here, I will describe our efforts to describe molecular processes at the synapse using computer simulations at different levels (from quantum to coarse-grain), aided by machine learning approaches. I will conclude the talk by discussing possible connections between biomolecular and neuronal simulations.

Using high performance computing to optimize brain models across scales (Diaz):

Scientists use mathematical models to study the brain at  at different spatial and temporal scales, from the molecular level to the whole brain, from ion channel dynamics to cognitive function. These mathematical models pose a variety of computational challenges and are usually highly under-constrained, making exploration and optimization of their parameters a requirement to make them fit experimental observations and produce useful insight. In this talk I will present a set of scientific use cases across scales where we have used methods on high performance computing systems to (co-) simulate and optimize models in brain research. The use cases include models from single cells including molecular mechanisms, neural networks and whole brain models as well as spiking neural networks embedded in simulated agents, all of them addressing different scientific questions.