Computer-Aided Design of Organic Host Architectures for Selective Chemosensors
- ORNL
- California Institute of Technology, Pasadena
Selective organic hosts provide the foundation for the development of many types of sensors. The deliberate design of host molecules with predetermined selectivity, however, remains a challenge in supramolecular chemistry. To address this issue we have developed a de novo structure-based design approach for the unbiased construction of complementary host architectures. This chapter summarizes recent progress including improvements on a computer software program, HostDesigner, specifically tailored to discover host architectures for small guest molecules. HostDesigner is capable of generating and evaluating millions of candidate structures in minutes on a desktop personal computer, allowing a user to rapidly identify three-dimensional architectures that are structurally organized for binding a targeted guest species. The efficacy of this computational methodology is illustrated with a search for cation hosts containing aliphatic ether oxygen groups and anion hosts containing urea groups.
- Research Organization:
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC)
- DOE Contract Number:
- DE-AC05-00OR22725
- OSTI ID:
- 985264
- Country of Publication:
- United States
- Language:
- English
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