Xe affinities of water-soluble cryptophanes and the role of confined water.

ABSTRACT: Given their relevance to drug design and chemical sensing, host-guest interactions are of broad interest in molecular science. Natural and synthetic host molecules provide vehicles for understanding selective molecular recognition in aqueous solution. Here, cryptophane-Xe host-guest systems are considered in aqueous media as a model molecular system that also has important applications. ¹²⁹Xe-cryptophane systems can be used in the creation of biosensors and powerful contrast agents for magnetic resonance imaging applications. Detailed molecular information on the determinants of Xe affinity is difficult to obtain experimentally. Thus, molecular simulation and free energy perturbation methods were applied to estimate the affinities of Xe for six water-soluble cryptophanes. The ca

SUBMITTER: Gao L 

PROVIDER: S-EPMC5950801 | biostudies-literature | 2015 Dec

REPOSITORIES: biostudies-literature