Issue 30, 2022

Energetics and exchange of xenon and water in a prototypic cryptophane-A biosensor structure

Abstract

A microscopic description of the energetics and dynamics of xenon NMR biosensors can be experimentally difficult to achieve. We conduct molecular dynamics and metadynamics simulations of a prototypical Xe@cryptophane-A biosensor in an explicit water solvent. We compute the non-covalent Xe binding energy, identify the complexation mechanism of Xe, and calculate the exchange dynamics of water molecules between the solution and the host. Three distinct, hitherto unreported Xe exchange processes are identified, and water molecules initialize each one. The obtained binding energies support the existing literature. The residence times and energetics of water guests are reported. An empty host does not remain empty, but is occupied by water. The results contribute to the understanding and development of Xe biosensors based on cryptophane derivatives and alternative host structures.

Graphical abstract: Energetics and exchange of xenon and water in a prototypic cryptophane-A biosensor structure

Supplementary files

Article information

Article type
Communication
Submitted
25 Apr 2022
Accepted
13 Jun 2022
First published
13 Jun 2022
This article is Open Access
Creative Commons BY license

Phys. Chem. Chem. Phys., 2022,24, 17946-17950

Energetics and exchange of xenon and water in a prototypic cryptophane-A biosensor structure

P. Hilla and J. Vaara, Phys. Chem. Chem. Phys., 2022, 24, 17946 DOI: 10.1039/D2CP01889F

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. You can use material from this article in other publications without requesting further permissions from the RSC, provided that the correct acknowledgement is given.

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