Solvent effect on K+ to Na+ ion mutation

a Monte Carlo simulation study

B. W. Clare, D. L. Kepert, S. M. Thurgate

    Research output: Contribution to journalArticle

    1 Citation (Scopus)

    Abstract

    Monte Carlo simulation studies of statistical perturbation theory (SPT) have been carried out to investigate the solvent effects on the relative free energies of solvation and the difference in partition coefficients (log P) for K+ to Na+ ion mutation in the several solvents. We compared the relative free energies for interconversion of K+ to Na+, in H2O (TIP4P) in this study with those published works, that in H2O (TIP4P) is - 16.55 kcal/mol in this study, those of the published works are - 17.6, - 17.3 and - 17.31 kcal/mol and that of the experiment is - 17.6 kcal/mol, respectively. Comparing the relative free energies for interconversion of K+ to Na+, in CH3OH in this study with those published works that in CH3OH is - 18.08 ± 0.28 kcal/mol in this study, that of molecular dynamic simulation is - 19.6 ± 0.4 kcal/mol and that of the experimental work is - 17.3 kcal/mol, respectively. There is good agreement among the several studies if we consider both methods of obtaining the solvation (or hydration) free energies and the standard deviations. For the present K+ and Na+ ions, the relative free energies of solvation vs Born's function of solvents are decreased with increasing Born's function of solvent except for CH3OH, THF and MEOME. There is also good agreement between the calculated structural properties in this study and the computer simulation, ab initio and experimental works.

    Original languageEnglish
    Pages (from-to)79-89
    Number of pages11
    JournalJournal of Molecular Structure: THEOCHEM
    Volume540
    DOIs
    Publication statusPublished - 4 May 2001

    Keywords

    • Ion mutation
    • Monte Carlo simulation
    • Relative free energies
    • Solvation
    • Solvent effect

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