This paper describes the use of molecular mechanics to model the geometry of the sodium complex of a calix 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.
|Number of pages||9|
|Journal||Journal of Molecular Modeling|
|Publication status||Published - 1998|
ASJC Scopus subject areas
- Biochemistry, Genetics and Molecular Biology(all)
- Computational Theory and Mathematics
- Computer Science Applications