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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 21, Number 5
BKCSDE 21(5)
May 20, 2000 

Solvent Effect on Rb+ to K+ Ion Mutation: Monte Carlo Simulation Study
Hag-Sung Kim
The solvent effects on the relative free energies of solvation and the difference in partition coefficients (log P)for Rb+ to K+ mutation in several solvents have been investigated using Monte Carlo simulation (MCS) of statistical perturbation theory (SPT). ln comparing the relative free energies for interconversion of one ion pair,Rb+ to K+, in H2O (TlP4P) in this study with the relative free energies of the computer simulations and the experimental, we found that the figure in this study is -5.00 ± 0.11kcal/mol and those of the computer simulations are -5.40 ±l.9, -5.5, and -5.4 kcal/mol. The experimental is -5.l kcal/mol. There is good agreement among various studies, taking into account both methods used to obtain the hydration free energies and standard deviations. There is also good agreement between the calculated structural properties of this study and the simulations, ab initio and the experimental results. We have explained the deviation of the relationship between the free energy difference and t Onsager dielectric function of soIvents by the electron pair donor properties of the solvents. For the Rb+ and K+ ion pair, the Onsager dielectric function of solvents (or solvent permirtivity),donor number of solvent and the differences in solvation dominate the differences in the relative free energies of solvation and partition coefficients.
503 - 509
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