De Novo Structure-Based Design of Bisurea Hosts for Tetrahedral Oxoanion Guests

摘要

This paper presents a computational approach to the deliberate design of improved host architectures.De novo molecule building software,HostDesigner,is interfaced with molecular mechanics software,GMMX,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 bisurea podands that are structurally organized for complexation with tetrahedral oxoanions.