Ab initio characterization of protein molecular dynamics with AI2BMD

Biomolecular dynamics simulation is a fundamental technology for life sciences research, and its usefulness depends on its accuracy and efficiency1–3. Classical molecular dynamics simulation is fast but lacks chemical accuracy4,5. Quantum chemistry methods such as density functional theory can reach chemical accuracy but cannot scale to support large biomolecules6. Here we introduce an artificial intelligence-based ab initio biomolecular dynamics system (AI2BMD) that can efficiently simulate full-atom large biomolecules with ab initio accuracy. AI2BMD uses a protein fragmentation scheme and a machine learning force field7 to achieve generalizable ab initio accuracy for energy and force calculations for various…