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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. Cummins
Jill E. Gready
Published in:
J. Comput. Chem. (1994)
Keyphrases
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neural network
objective function
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optimal solution
pairwise
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data integration
complex systems
experimental data
energy minimization