Valentin von Roten

Predictive all-atom simulations of disordered proteins and biomolecular condensates through osmometry-guided force-field optimization

All-atom simulations with explicit solvent can provide a detailed and accurate description of dynamics and mechanisms in biomolecular systems, including intrinsically disordered proteins (IDPs) and their condensates. However, interactions involving charged residues and ions remain a persistent source of systematic erro...