De Novo Structure-Based Design of Bis-amidoxime Uranophiles

This paper presents a computational approach to the deliberate design of host architectures that recognize and bind specific guests. De novo molecule building software, Host Designer, is interfaced with molecular mechanics software, PCModel, providing a tool for generating and screening millions of potential structures The efficacy of this computer aided design methodology is illustrated with a search for bis-amidoxime chelates that are structurally organized for complexation with the uranyl cation.