title: De novo structure-based design of bis-amidoxime uranophiles.
abstract: This paper presents a computational approach to the deliberate design of host architectures that recognize and bind specific guests. De novo molecule building software, HostDesigner, 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.
authors.affiliation: Chemical Sciences Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831-6119, USA.
authors.forename: Sinisa
authors.initials: S
authors.lastname: Vukovic
authors.forename: Benjamin P
authors.initials: BP
authors.lastname: Hay