Department of Mechanical Engineering, Keio University, Yokohama, Kanagawa, Japan.
J Chem Phys. 2012 Aug 7;137(5):054303. doi: 10.1063/1.4739299.
We performed molecular dynamics simulations of systems that consisted of the ice nucleation protein and the quasi-two-dimensional water cluster on it. The angle distributions, percolation probabilities, mean cluster sizes, cluster size distributions, and hydrogen bond relaxation times were analyzed. We concluded that the behavior of the water clusters on the ice nucleation protein was elaborately intertwined by the interaction between the ice nucleation protein and water, the interaction between the water molecules and the effect of temperature. The percolation probability and mean cluster size depended on the interactions and temperatures.
我们对由冰核蛋白和冰核蛋白上的准二维水分子簇组成的体系进行了分子动力学模拟。分析了角度分布、渗流概率、平均簇大小、簇大小分布和氢键弛豫时间。我们得出结论，冰核蛋白与水的相互作用、水分子间的相互作用以及温度的影响，使水在冰核蛋白上的行为复杂地交织在一起。渗流概率和平均簇大小取决于相互作用和温度。
