“Force fields” have long captured our imagination — the invisible shields of science-fiction lore that protect starships and superheroes from harm. But in the world of scientific discovery, force ...

All-atom molecular dynamics (MD) simulations based on physics-based force fields serve as an essential complement to experiments for investigating protein structure, dynamics, and interactions.

Predicting the physical and mechanical properties of organic materials from purely chemical understandings remains a significant challenge due to the limitations of conventional force fields in ...