“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 ...

Atomic-scale molecular modeling and simulation are powerful tools for computational biology. However, constructing models with large, densely packed molecules, non-water solvents, or with combinations ...

The simulation of chemical reactions and mechanical properties including failure from atoms to the micrometer scale remains a longstanding challenge in chemistry and materials science. Bottlenecks ...