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OPLS4: Improving Force Field Accuracy on Challenging Regimes of Chemical Space.

Chao LuChuanjie WuDelaram GhoreishiWei ChenLingle WangWolfgang DammGregory A RossMarkus K DahlgrenEllery RussellChristopher D Von BargenRobert AbelRichard A FriesnerEdward D Harder
Published in: Journal of chemical theory and computation (2021)
We report on the development and validation of the OPLS4 force field. OPLS4 builds upon our previous work with OPLS3e to improve model accuracy on challenging regimes of drug-like chemical space that includes molecular ions and sulfur-containing moieties. A novel parametrization strategy for charged species, which can be extended to other systems, is introduced. OPLS4 leads to improved accuracy on benchmarks that assess small-molecule solvation and protein-ligand binding.
Keyphrases
  • small molecule
  • single molecule
  • protein protein
  • molecular dynamics
  • quantum dots
  • electronic health record