Topic: molecular interactions

AI structure prediction and physics-based simulations provide complementary views of molecular interactions. This workshop integrates them to study conformational change, heterogeneity, disordered regions, molecular machines and multicomponent complexes. Around half of the programme comprises practical computational work, with participants using their own scientific problems in hands-on sessions, short presentations and troubleshooting discussions.

Intrinsically disordered proteins (IDPs), lack of a well-defined folded structure, have been recently shown to be critical to forming membrane-less organelles via liquid-liquid phase separation (LLPS). Due to the flexible conformations of IDPs, it could be challenging to investigate IDPs with solely experimental techniques. Computational models can therefore provide complementary views at several aspects, including the fundamental physics underlying LLPS and the sequence determinants contributing to LLPS. In this presentation, I will start with our coarse-grained computational framework tha