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.

中文翻译：

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原型cryptophane-A生物传感器结构中氙和水的能量学和交换

氙 NMR 生物传感器的能量学和动力学的微观描述在实验上可能难以实现。我们在显式水溶剂中对原型 Xe@cryptophane-A 生物传感器进行分子动力学和元动力学模拟。我们计算了 Xe 的非共价结合能，确定了 Xe 的络合机制，并计算了溶液与主体之间水分子的交换动力学。确定了三种不同的、迄今为止未报道的 Xe 交换过程，并且水分子初始化了每一个。获得的结合能支持现有文献。报告了水上客人的停留时间和能量。一个空的宿主不会保持空虚，而是被水占据。