Speaker
Description
Life is defined by proteins. These key biomolecules have countless functions – from the structural, through signaling to catalytic. A vast majority of proteins in living organisms is synthesized in a biomolecular complex called ribosome. In higher organisms, most of the unneeded proteins are then degraded in other biomolecular complex called proteasome. The size of both complexes is about a few tens of nanometres. Thus, they are tiny according to our daily experience, but huge for atomistic computer simulations.
![Two biomolecular complexes responsible for protein synthesis and degradation.][https://pbs.twimg.com/media/EBs74IBX4AEzxWG?format=jpg&name=large]
Here, I will briefly introduce two projects, which have run in the past four years, using resources of German and Czech supercomputing centres (HLRS, LRZ, IT4I). The projects involve massive all-atom molecular dynamics simulations of up to 2 million particles. The audience will learn what may happen with the nascent protein before it exits the ribosome, i.e. before it is finally born, and how this relates to antibiotics. On the other hand, handling protein death in proteasome is a promising anti-cancer strategy, and I will explain how a small drug binding affects the choreography of the proteasome dynamics.
