TY - JOUR
T1 - Solvent effect on K+ to Na+ ion mutation
T2 - a Monte Carlo simulation study
AU - Clare, B. W.
AU - Kepert, D. L.
AU - Thurgate, S. M.
PY - 2001/5/4
Y1 - 2001/5/4
N2 - 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.
AB - 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.
KW - Ion mutation
KW - Monte Carlo simulation
KW - Relative free energies
KW - Solvation
KW - Solvent effect
UR - http://www.scopus.com/inward/record.url?scp=0035805421&partnerID=8YFLogxK
U2 - 10.1016/S0166-1280(00)00718-1
DO - 10.1016/S0166-1280(00)00718-1
M3 - Article
AN - SCOPUS:0035805421
SN - 0166-1280
VL - 540
SP - 79
EP - 89
JO - Journal of Molecular Structure: THEOCHEM
JF - Journal of Molecular Structure: THEOCHEM
ER -