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QUBEKit: Automating the Derivation of Force Field Parameters from Quantum Mechanics.

Joshua T. HortonAlice E. A. AllenLeela S. DoddaDaniel J. Cole
Published in: J. Chem. Inf. Model. (2019)
Keyphrases
  • quantum mechanics
  • force field
  • active contours
  • parameter estimation
  • parameter values
  • optical flow
  • case based reasoning
  • maximum likelihood
  • expectation maximization
  • deformable models
  • gradient vector flow