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. https://doi.org/10.1039/D2CP01889F
Energetics and exchange of xenon and water in a prototypic cryptophane-A biosensor structure
|Author:||Hilla, Perttu1; Vaara, Juha1|
1NMR Research Unit, P.O. Box 3000, FI-90014 University of Oulu, Finland
|Online Access:||PDF Full Text (PDF, 2.8 MB)|
|Persistent link:|| http://urn.fi/urn:nbn:fi-fe2022102462791
Royal Society of Chemistry,
|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.
PCCP. Physical chemistry chemical physics
|Pages:||17946 - 17950|
|Type of Publication:||
A1 Journal article – refereed
|Field of Science:||
116 Chemical sciences
114 Physical sciences
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 (Academy of Finland Funding decision)
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