most citedOn the design space between molecular mechanics and machine learning force fields

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physics.chem-ph2024★ 33 cited

On the design space between molecular mechanics and machine learning force fields

Yuanqing Wang, Kenichiro Takaba, Michael S. Chen +14

A force field as accurate as quantum mechanics (QM) and as fast as molecular mechanics (MM), with which one can simulate a biomolecular system efficiently enough and meaningfully e…