Speaker
Description
In this talk, I will share how large-scale molecular dynamics simulations are used to understand the behaviour of disease-related proteins and their regulation by molecular chaperones. This research, situated at the intersection of structural biology and computational science, relies heavily on the university's high-performance computing infrastructure, particularly Hábrók and Snellius. I will discuss how access to publicly funded compute and storage resources enables us to simulate biologically relevant systems over microsecond timescales, which would otherwise be unfeasible. I will also reflect on the practical aspects of working with these systems, ranging from managing long-running jobs and storage demands to optimizing simulations for specific hardware architectures.
