Molecular dynamics (MD) simulation can provide an affordable way for inspecting
microscopic phenomena, which is a powerful complement to real-world experiments. But the …

Physical phenomena such as chemical reactions, bond breaking, and phase transition
require molecular dynamics (MD) simulation with ab initio accuracy ranging from …

Physical phenomenon such as protein folding requires simulation up to microseconds of
physical time, which directly corresponds to the strong scaling of molecular dynamics (MD) …

Molecular dynamics (MD) simulations of biological systems are playing an increasingly
important role in the research of pathogens and drugs. Most MD methods for biological …

In the field of computational fluid dynamics, Smoothed Particle Hydrodynamics (SPH) serves
as a powerful tool for investigating complex fluid interactions and instabilities. For the …