Modelling of the sodium complex of a calixarene tetraester in the 1,3-alternate conformation

P. Kane, D. Fayne, D. Diamond, Steven Bell, M.A. McKervey

Research output: Contribution to journalArticlepeer-review

11 Citations (Scopus)

Abstract

This paper describes the use of molecular mechanics to model the geometry of the sodium complex of a calix[4] arene tetraester, in the 1,3-alternate conformation 1. Partial charges were assigned to the calixarene on the basis of semi-empirical (AM1, PM3, MNDO, INDO, CNDO and ZINDO) calculations and the binding of the sodium ion to the calixarene was modelled using molecular mechanics. Agreement between the optimised and X-ray structures of the complex was very good. The effect of placing the cation in different starting positions on the energy-minimised geometry of the complex is described.
Original languageEnglish
Pages (from-to)259-267
Number of pages9
JournalJournal of Molecular Modeling
Volume4
Issue number8
Publication statusPublished - 1998

ASJC Scopus subject areas

  • Biochemistry, Genetics and Molecular Biology(all)
  • Biochemistry
  • Biophysics
  • Chemistry(all)
  • Computational Theory and Mathematics
  • Computer Science Applications

Fingerprint Dive into the research topics of 'Modelling of the sodium complex of a calixarene tetraester in the 1,3-alternate conformation'. Together they form a unique fingerprint.

Cite this