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A mixed quantum mechanics/molecular mechanics (QM/MM) method for large-scale modeling of chemistry in protein environments.

Robert B. MurphyDean M. PhilippRichard A. Friesner
Published in: J. Comput. Chem. (2000)
Keyphrases
  • quantum mechanics
  • objective function
  • constrained optimization
  • cooperative
  • convergence rate