3 papers
q-bio.BM2026
Training a force field for proteins and small molecules from scratch
Alexandre Blanco-González, Thea K Schulze, Evianne Rovers +1
Force fields for molecular dynamics are usually developed manually, limiting their transferability and making systematic exploration of functional forms challenging. We developed a…
q-bio.BM2024
Reversible molecular simulation for training classical and machine learning force fields
Joe G Greener
The next generation of force fields for molecular dynamics will be developed using a wealth of data. Training systematically with experimental data remains a challenge, however, es…
physics.chem-ph2024
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…