水分子在谷氨酰胺表面扩散的首次通过指纹
First-passage Fingerprints of Water Diffusion near Glutamine Surfaces
AI总结：
研究水分子在谷氨酰胺表面扩散的动力学，利用分子动力学和首次通过技术提取空间依赖扩散系数，揭示水分子运动与表面化学性质的关系。
摘要：
生物界面影响水动力学的程度在物质交换和化学相互作用中起关键作用，这些相互作用对生命至关重要。水分子的密度和运动性取决于其接近生物界面的距离，并在蛋白质折叠和聚集等过程中起重要作用。在本研究中，我们研究了水分子接近谷氨酰胺表面的动力学——这是神经退行性疾病的研究所关注的系统。结合分子动力学模拟和随机建模，我们研究了水分子从亚纳米级区域逃逸的平均首次通过时间及相关统计如何从界面到本体变化。我们的分析揭示了一种动态复杂性，反映了谷氨酰胺表面的化学和几何特性。从水分子的首次通过时间统计中，我们推断出其在表面法线方向上的空间依赖扩散系数。有趣的是，我们的结果表明，水的运动性在比水-蛋白质相互作用的化学势相关的长度尺度更长的范围内变化。分子动力学和首次通过技术的结合为提取更复杂、非均匀环境中空间依赖的扩散系数提供了可能。
英文摘要：
The extent to which biological interfaces affect the dynamics of water plays a key role in the exchange of matter and chemical interactions that are essential for life. The density and the mobility of water molecules depend on their proximity to biological interfaces and can play an important role in processes such as protein folding and aggregation. In this work, we study the dynamics of water near glutamine surfaces---a system of interest in studies of neurodegenerative diseases. Combining molecular-dynamics simulations and stochastic modelling, we study how the mean first-passage time and related statistics of water molecules escaping subnanometer-sized regions vary from the interface to the bulk. Our analysis reveals a dynamical complexity that reflects underlying chemical and geometrical properties of the glutamine surfaces. From the first-passage time statistics of water molecules, we infer their space-dependent diffusion coefficient in directions normal to the surfaces. Interestingly, our results suggest that the mobility of water varies over a longer length scale than the chemical potential associated with the water-protein interactions. The synergy of molecular dynamics and first-passage techniques opens the possibility for extracting space-dependent diffusion coefficients in more complex, inhomogeneous environments that are commonplace in living matter.
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