Research result · Sep 14, 2026
MoleculeMind's QuantaMind published in Science Advances, scaling reactive molecular dynamics to tens of thousands of atoms
A study by MoleculeMind and Jinbo Xu published in Science Advances scales reactive molecular dynamics to a 17,792-atom PET hydrolase system, running a 6-nanosecond simulation through a full catalytic cycle. Across 342 sampled conformations, atomic force components agree with DFT single-point calculations at Pearson correlation coefficients above 0.99, which the authors describe as near-DFT accuracy. After submission, extended tests reached 100,000 atoms and 100-nanosecond timescales.
The method is the QuantaMind platform, integrated with NewOrigin, MMFold and MMDesign in MoleculeOS.
Original sources (Chinese)
分子之心QuantaMind登Science Advances，让AI给分子世界”拍电影”1300万天压到0.25秒！分子之心用AI把化学反应拍成电影，成果登Science子刊