University of Oulu

Hilla, P., & Vaara, J. (2022). Energetics and exchange of xenon and water in a prototypic cryptophane-A biosensor structure. Physical Chemistry Chemical Physics, 24(30), 17946–17950.

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

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Author: Hilla, Perttu1; Vaara, Juha1
Organizations: 1NMR Research Unit, P.O. Box 3000, FI-90014 University of Oulu, Finland
Format: article
Version: published version
Access: open
Online Access: PDF Full Text (PDF, 2.8 MB)
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Language: English
Published: Royal Society of Chemistry, 2022
Publish Date: 2022-10-24


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.

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Series: PCCP. Physical chemistry chemical physics
ISSN: 1463-9076
ISSN-E: 1463-9084
ISSN-L: 1463-9076
Volume: 24
Issue: 30
Pages: 17946 - 17950
DOI: 10.1039/d2cp01889f
Type of Publication: A1 Journal article – refereed
Field of Science: 116 Chemical sciences
114 Physical sciences
Funding: We acknowledge funding from the Academy of Finland (Grant 331008) and U. Oulu (Kvantum Institute). Computations were carried out at CSC–the Finnish IT Centre for Science and the Finnish Grid and Cloud Infrastructure project (persistent identifier urn:nbn:fi:research-infras-2016072533).
Academy of Finland Grant Number: 331008
Detailed Information: 331008 (Academy of Finland Funding decision)
Copyright information: © the Owner Societies 2022. This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.