Researchers from Microsoft Research in Beijing introduced AI2BMD, an AI-based system for simulating large biomolecules with ab initio accuracy.
AI2BMD utilizes a protein fragmentation technique and a machine learning force field, allowing it to accurately compute energy and forces for proteins with over 10,000 atoms.
The system is vastly more efficient than traditional density functional theory (DFT), reducing simulation times by orders of magnitude.
AI2BMD's thermodynamic predictions align closely with experimental data, making it a valuable tool for complementing wet lab experiments and advancing biomedical research.