Multi-Force-Field Molecular Dynamics Reveals How Cation Hydration Kinetics Dictate Polypeptide Assembly Pathways and Timescales.
The distinct roles of Mg2+ and Ca2+ ions in biomolecular assembly can be understood through their different hydration dynamics, but a quantitative, causal link between the water-exchange kinetics of cations and assembly pathways has been lacking. Here, we establish this relationship using multi-force-field all-atom mol...