More than 20% of the workload on the world's 500 fastest supercomputers is spent simulating how atoms and molecules move—with applications ranging from material design to identifying drug interactions ...

Residue-level coarse-grained (CG) molecular dynamics (MD) simulation is widely used to investigate slow biological processes that involve multiple proteins, nucleic acids, and their complexes.

Batatasin-III, a phenanthrene compound isolated from Bletilla striata, has demonstrated potential anti-inflammatory and immunomodulatory effects, yet its precise molecular mechanism against ulcerative ...