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note
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In the molecular modeling of 1 using CAChe Mechanics program, the distances between the amide proton of one ligand chain and the carbonyl oxygen of the proximal amide were found to be between 2.01 and 2.22 Å and are consistent with strong hydrogen-bonding interactions. Additionally, a similar type of interstrand hydrogen-bonding network was indicated between the hydroxypyridinone groups on adjacent chains. The molecular modeling dynamics simulations of calixarene 2 indicated that there were a large number of structures with potential energies comparable to that of the lowest energy structure identified. This suggests that the ligand arms of 2 show little preorganization in absence of an alkali metal ion. The MM2 force field used by the CAChe Mechanics program utilizes augmented parameters to accommodate atoms and interactions not explicitly defined by MM2. This "augmented" MM2 parameter set was used without modification.
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