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Thermodynamic Integration Calculations on the Relative Free Energies of Complex Ions in Aqueous Solution: Application to Ligands of Dihydrofolate Reductace.

Peter L. CumminsJill E. Gready
Published in: J. Comput. Chem. (1994)
Keyphrases
  • databases
  • real world
  • neural network
  • objective function
  • multi agent
  • optimal solution
  • pairwise
  • object oriented
  • data integration
  • complex systems
  • experimental data
  • energy minimization