Supporting Information: Toward learned chemical perception of force field typing rules

Camila Zanette, Caitlin C. Bannan, Christopher I. Bayly, Josh Fass, Michael K. Gilson, Michael R. Shirts, John D. Chodera & David L. Mobley
The Open Force Field Initiative seeks to to automate force field development in order to advance force fields and improve accuracy (openforcefield.org). An important part of this effort includes automating the determination of chemical perception --- that is, the way force field parameters are assigned to a molecule based on chemical environment. We developed a novel technology for this purpose, termed SMARTY. It generalizes atom typing by using direct chemical perception with SMARTS strings adopting...

Registration Year

  • 2018
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Resource Types

  • Dataset
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Affiliations

  • Santa Fe College
    1
  • University of California, San Diego
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  • University of Colorado Boulder
    1
  • Memorial Sloan Kettering Cancer Center
    1
  • University of California, Irvine
    1