The polarization contribution to the free energy of hydration

Modesto Orozco, F. J. Luque, Darius Habibollahzadeh, Jiali Gao

Research output: Contribution to journalArticlepeer-review

39 Scopus citations

Abstract

The magnitude of the polarization contribution to the free energy of hydration is analyzed using several approaches. Monte Carlo quantum mechanical-molecular mechanical (MC-QM/MM), self-consistent reaction field (SCRF), and classical free energy perturbation calculations were used to obtain independent estimates of the polarization contribution to the free energy of hydration. The results derived from these techniques are in reasonable agreement, which supports the reliability of the calculated polarization values. The polarization contribution to the free energy of hydration was partitioned into components to elucidate the nature of the polarization in the solvation process. Strategies to capture the polarization effects in force-field simulations are discussed.

Original languageEnglish (US)
Pages (from-to)6145-6152
Number of pages8
JournalThe Journal of Chemical Physics
Volume102
Issue number15
DOIs
StatePublished - 1995

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