De novo structure-based design of bisurea hosts for tetrahedral oxoanion guests.
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.
Bryantsev
Vyacheslav S
VS
Chemical Sciences Division, Pacific Northwest National Laboratory, Richland, WA 99352, USA.
Hay
Benjamin P
BP