Finding order in complexity: multiscale simulations of biophysical systems

Speaker: Professor Megan O'Mara 
Affiliation: Australian Institute for Bioengineering and Nanotechnology, University of Queensland

Abstract

Exascale simulation capabilities have been proposed as an enabling platform to understanding of the dynamic self-assembly of biomolecules for cell function. It is hoped that these simulation will show how changes at the molecular level alter the physical properties of these complex systems, enabling us to pin-point the changes leading to cell dysfunction. The computational grand challenge is biomolecular simulation of a whole cell, a prototype of which has recently been developed by massively scaled simulations on European HPC facilities (doi:10.3389/fchem.2023.1106495).

Future exascale simulations of biophysical systems require an integrated approach that significantly scales up current molecular dynamic simulations, incorporating information from cryo-EM, single molecule imaging and metabolomics data to incorporate the molecular complexity and map the spatial of biological systems. In this colloquium I will discuss our progress towards large-scale simulations that capture how changes in the phospholipids of the cell membrane impact the organisation of the membrane and its physical properties; and how these biophysical changes are linked to biological function.