most citedMachine-learned molecular mechanics force field for the simulation of protein-ligand systems and beyond

48 citations

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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…

physics.chem-ph2023★ 48 cited

Machine-learned molecular mechanics force field for the simulation of protein-ligand systems and beyond

Kenichiro Takaba, Iván Pulido, Pavan Kumar Behara +11

The development of reliable and extensible molecular mechanics (MM) force fields -- fast, empirical models characterizing the potential energy surface of molecular systems -- is in…