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UK-Förderung (473.871 £): Internationale Zusammenarbeit in der Chemie: Wässrige Wirt-Gast-Chemie mit selbstorganisierenden Käfigen mit Metallschablonen Ukri01.10.2011 Forschung und Innovation im Vereinigten Königreich, Großbritannien
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Internationale Zusammenarbeit in der Chemie: Wässrige Wirt-Gast-Chemie mit selbstorganisierenden Käfigen mit Metallschablonen
| Zusammenfassung | We propose to combine theoretical modeling with collaborative experimental synthesis and characterization in order to assess the fundamental factors affecting binding and recognition in the aqueous host-guest chemistry of small to moderate-sized organic molecules inside self-assembling metal-templated cages. By taking advantage of spiral feedback between modeling and experiment, we expect to identify key steric and electrostatic interactions, the control of which will facilitate rational design of improved host-guest combinations. The knowledge thus created will shed light upon a variety of different questions of current interest, from how proteins bind substrates within their hollows, to how new catalytic transformations might be carried out within purposefully-designed hosts. Theoretical models based on both quantum and molecular mechanics will be employed. Quantum mechanical models will be chosen by validation against available experimental structural data, and then employed in part to provide further benchmark data for the selection of classical mechanical force fields. Quantum mechanical models will also be used to compute spectral data (e.g., NMR and UV/Vis) in order to compare to experimental host-guest combinations where crystal structures are not available. Classical mechanical force field modeling will be used to simulate the dynamical behavior of host-guest combinations and for the prediction of potentials of mean force associated with aqueous binding events. With sufficient validating data in hand, in silico design efforts will next be undertaken with the goal of focusing synthetic efforts on host-guest combinations showing enhanced selectivity and binding efficiencies. International collaboration is critical to achieving the goals of this proposal, as expertise in synthesis and spectroscopic characterization is concentrated in the Cambridge group while expertise in static and dynamic modeling is concentrated in the Minnesota group. Exchange of graduate student and postdoctoral personnel between laboratories will ensure that junior personnel receive training in complementary experimental and theoretical techniques, and will also afford them opportunities to experience international aspects of the scientific enterprise. |
| Kategorie | Research Grant |
| Referenz | EP/J001163/1 |
| Status | Closed |
| Laufzeit von | 01.10.2011 |
| Laufzeit bis | 30.09.2015 |
| Fördersumme | 473.871,00 £ |
| Quelle | https://gtr.ukri.org/projects?ref=EP%2FJ001163%2F1 |
Beteiligte Organisationen
| University of Cambridge |
Die Bekanntmachung bezieht sich auf einen vergangenen Zeitpunkt, und spiegelt nicht notwendigerweise den heutigen Stand wider. Der aktuelle Stand wird auf folgender Seite wiedergegeben: University of Cambridge, Cambridge, Großbritannien.
