AI-powered ab initio Biomolecular Dynamics


AI2BMD is a generalizable solution to efficiently simulate various proteins with ab initio accuracy. A generalizable protein fragmentation approach splits proteins into overlapped protein units. Simulations are performed by the AI2BMD simulation system while in each simulation step, the potential based on ViSNet calculates the energy and atomic forces for the protein with ab initio accuracy. By comprehensive analysis from both kinetics and thermodynamics, it exhibits good alignments with wet-lab experiment data such as the melting temperature of fast folding proteins and different phenomenon compared with molecular mechanics.

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