Department of Physics and Astronomy, University of Missouri, Columbia, Missouri 65211, USA.
J Chem Phys. 2013 Aug 14;139(6):065102. doi: 10.1063/1.4817322.
We present a molecular dynamics (MD) study of the water molecules in a hydrated lipid bilayer. Due to the interactions at the surface of a solvated lipid membrane, the dynamics of the water and lipid molecules are to some degree correlated. In spite of previous efforts reported in the literature, little is known about the time and length scales of these correlations. Here, by employing a 0.1 μs long equilibrium MD simulation of a dimyristoylphosphatidylcholine (DMPC) lipid bilayer, we show that the waters in a hydrated lipid bilayer can be classified into four dynamically connected water layers, and provide a detailed analysis of the water dynamics within these four regions. We also show that there exists a cooperative molecular motion between the hydration waters and the DMPC lipid molecules, and determine the corresponding characteristic time and length scales.
我们进行了一项分子动力学（MD）研究，以了解水合脂质双层中的水分子。由于在溶剂化脂质膜表面的相互作用，水分子和脂质分子的动力学在某种程度上是相关的。尽管文献中已经有了先前的努力，但对于这些相关性的时间和长度尺度知之甚少。在这里，通过对二肉豆蔻酰磷脂酰胆碱（DMPC）脂质双层进行 0.1 μs 长的平衡 MD 模拟，我们表明水合脂质双层中的水可以分为四个动态连接的水层，并对这四个区域内的水动力学进行了详细分析。我们还表明，水合水分子和 DMPC 脂质分子之间存在协同分子运动，并确定了相应的特征时间和长度尺度。
