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Solution, affinity interaction energy

Results are presented here for halide ion - molecule complexes in the gas phase and for complexation of halide ions in solution by 1 and 2. The gas-phase interaction energies were obtained from energy minimizations and the relative binding affinities in solution were calculated with the free-energy perturbation (fep) method using Monte Carlo sampling. All calculations were carried out with the BOSS program. ... [Pg.148]

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See also in sourсe #XX -- [ Pg.387 ]



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Affinity interactions

Interaction energy

Solution, energy

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