A novel approach to the rational design of ditopic ion-pair receptors based upon the calix[4]arene strapped calix[4]pyrrole motif is presented. The de novo design approach utilises HostDesigner to search a library of molecular fragments with the aim of identifying synthetically accessible structures, sorted by calculated binding energy, which will bind contact ion pairs. Such molecules have potential applications as molecular recognition devices for a number of industrial and medical applications. 

Toward the rational design of ditopic ion receptors based upon
calix[4]arene strapped calix[4]pyrrole motifs

243rd National Meeting (2012)

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Toward the rational design of ditopic ion receptors based upon calix[4]arene strapped calix[4]pyrrole motifs