Computer-Aided Design of a Sulfate-Encapsulating Receptor

Authors


  • This research was sponsored by the Division of Chemical Sciences, Geosciences, and Biosciences, Office of Basic Energy Sciences, US DOE, under contract number DE-AC05-00OR22725 with ORNL, managed and operated by UT-Battelle, LLC. A portion of the receptor synthesis and characterization was conducted at the Center for Nanophase Materials Sciences at ORNL under user proposal 2007-226, sponsored by the Division of Scientific User Facilities, Office of Basic Energy Sciences, US DOE.

Abstract

Maßanfertigung: Eine neue computergestützte Methode wird vorgestellt, um effizientere selbstorganisierte Käfigrezeptoren zu erhalten. Der resultierende tetraedrische M4L6-Käfig mit exakt positionierten H-Brücken-bildenden Harnstoffgruppen (siehe Struktur; gelb: Vorhersage, blau: experimentell ermittelt, Kalottenmodell: SO42−) erwies sich in Wasser als bemerkenswert starker Sulfatrezeptor.

original image

Ancillary