NDLI: Xe affinities of water-soluble cryptophanes and the role of confined water

Content Provider	Royal Society of Chemistry (RSC)
Author	Gao, Lu Lee, One-Sun Dmochowski, Ivan J. Saven, Jeffery G. Liu, Wenhao
Copyright Year	2015
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 calculated affinities correlated well with the previously measured experimental values. The simulations provided molecular insight on the differences in affinities and the roles of conformational fluctuations, solvent, and counter ions on Xe binding to these host molecules. Displacement of confined water from the host interior cavity is a key component of the binding equilibrium, and the average number of water molecules within the host cavity is correlated with the free energy of Xe binding to the different cryptophanes. The findings highlight roles for molecular simulation and design in modulating the relative strengths of host–guest and host–solvent interactions.
Starting Page	7238
Ending Page	7248
Page Count	11
File Format	HTM / HTML PDF
ISSN	20416520
Volume Number	6
Issue Number	12
Journal	Chemical Science
DOI	10.1039/c5sc02401c
Language	English
Publisher	Royal Society of Chemistry
Access Restriction	Subscribed
Subject Keyword	Free energy perturbation Molecular physics Magnetic resonance imaging Molecular recognition Drug design Engine displacement Solvent Thermodynamic free energy
Content Type	Text
Resource Type	Article
Subject	Chemistry

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