2 papers
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…
physics.chem-ph2024
Computing solvation free energies of small molecules with experimental accuracy
J. Harry Moore, Daniel J. Cole, Gabor Csanyi
Free energies play a central role in characterising the behaviour of chemical systems and are among the most important quantities that can be calculated by molecular dynamics simul…