Free energies for association of Cs+ to 18-crown-6 in water. A molecular dynamics study including counter ions
✍ Scribed by Liem X. Dang
- Publisher
- Elsevier Science
- Year
- 1994
- Tongue
- English
- Weight
- 349 KB
- Volume
- 227
- Category
- Article
- ISSN
- 0009-2614
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✦ Synopsis
Molecular dynamics simulations have been performed to obtain free energy profiles, for the association of Cs+ to 18-crown-6 in water. This is the first study of cation-crown ether interactions in aqueous solutions that explicitly includes the counter ion.
This work also provides the first quantitative measurement of the influence of the counter ion on the Cs+ : 18-crown-6 complex potential of mean force and the related thermodynamic properties. Our results illustrate the validity of the potential function and the power of the molecular dynamics approach to the study of cation-crown ether interactions in aqueous solutions.