Free energy perturbation studies on enantiomeric discrimination of pyridino-18-crown-6 ethers

Sungu Hwang, One-Sun Lee, Doo Soo Chung

Research output: Contribution to journalArticle

4 Citations (Scopus)

Abstract

We performed FEP and MD simulations on enantiomeric complexes of seven 18-crown-6 ether compounds and a chiral protonated amine to obtain the free energy differences, and to elucidate the mechanism responsible for enantioselectivity. The FEP calculation reproduced the experimental enantioselectivity quite well. We partitioned the binding free energy in solution into the binding free energy in the gas phase and the solvation energy, and discussed the results. In the MD simulations, the detailed motion of host-guest complexes was monitored.

Original languageEnglish
Pages (from-to)1002-1003
Number of pages2
JournalChemistry Letters
Issue number9
Publication statusPublished - 1 Dec 2000
Externally publishedYes

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Ethers
Free energy
Enantioselectivity
Polytetrafluoroethylene
Solvation
Ether
Amines
Gases
18-crown-6

ASJC Scopus subject areas

  • Chemistry(all)

Cite this

Free energy perturbation studies on enantiomeric discrimination of pyridino-18-crown-6 ethers. / Hwang, Sungu; Lee, One-Sun; Chung, Doo Soo.

In: Chemistry Letters, No. 9, 01.12.2000, p. 1002-1003.

Research output: Contribution to journalArticle

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