磷脂膜上水动力学的大幅度减慢以提高水化水平：全原子分子动力学
Large Slowdown of Water Dynamics at Stacked Phospholipid Membranes for Increasing Hydration Level: All-Atoms Molecular Dynamics
摘要：
水水合磷脂膜决定了它们的稳定性和功能，以及它们与其他分子的相互作用。在这篇文章中，我们研究，使用全原子分子动力学模拟，旋转和平移动力学性质的水分子限制在堆叠的磷脂膜在不同水平的水合作用，从水化不良到一个完全水合的膜。我们发现，水的平移和重定向动力学显着放缓的水合作用减少。通过对界面氢键结构和动力学的详细分析，发现水分子间氢键和水与脂质间氢键均随水化程度的降低而减慢，但水与脂质间的氢键总是比水与脂质间的氢键慢。通过增加水合作用，水饱和了与脂质的所有可能的氢键，并且通过进一步增加水合作用，水之间的氢键成为大多数。然而，水-脂质氢键的动力学变得比水-水氢键的动力学慢一个数量级，即使在大的水合水平下，也会引起整个系统的动力学的大幅减慢。
英文摘要：
Water hydrating phospholipid membranes determine their stability and function, as well as their interaction with other molecules. In this article we study, using all-atom molecular dynamics simulations, the rotational and translational dynamical properties of water molecules confined in stacked phospholipid membranes at different levels of hydration, from poorly hydrated to a completely hydrated membrane. We find that both the translational and the reorientation dynamics of water are dramatically slowed down as the hydration is reduced. Analyzing in details the structure and dynamics of the hydrogen bond at the interface, we show that both those among water molecules and those between water and lipids slow down by decreasing the hydration, however the latter are always slower than the former. By increasing hydration, water saturates all the possible hydrogen bonds with the lipids and, by further increase of hydration, the hydrogen bonds among waters becomes the majority. However, the dynamics of the water-lipids hydrogen bonds becomes up to one order of magnitude slower than that of the water-water hydrogen bonds, inducing a large slowing down of the dynamics of the entire system even at large hydration level.
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