OPLS3e: Extending Force Field Coverage for Drug-Like Small Molecules

Building upon the OPLS3 force field
we report on an enhanced model,
OPLS3e, that further extends its coverage of medicinally relevant
chemical space by addressing limitations in chemotype transferability.
OPLS3e accomplishes this by incorporating new parameter types that
recognize moieties with greater chemical specificity and integrating
an on-the-fly parametrization approach to the assignment of partial
charges. As a consequence, OPLS3e leads to greater accuracy against
performance benchmarks that assess small molecule conformational propensities,
solvation, and protein–ligand binding.