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ParaMol: A Package for Automatic Parameterization of Molecular Mechanics Force Fields.

João MoradoPaul N. MortensonMarcel L. VerdonkRichard A. WardJonathan W. EssexChris-Kriton Skylaris
Published in: J. Chem. Inf. Model. (2021)
Keyphrases
  • fully automatic
  • three dimensional
  • case study
  • artificial neural networks
  • open source
  • drug discovery
  • molecular structure