论文标题
蛋白质水合水的结构顺序
The structural order of protein hydration water
论文作者
论文摘要
水溶解生物分子的能力对我们的生活至关重要。已经表明，蛋白质对水在其水合壳中的行为具有深远的影响，这又影响了蛋白质的结构和功能。然而，由于缺乏适当的结构描述符，在蛋白质/水界面上缺乏适当的结构描述符，因此蛋白质是否促进或破坏水合壳中水的结构顺序尚未达成共识。在这里，我们对水中的溶菌酶蛋白进行了全原子分子动力学模拟，并使用新开发的结构描述符分析了蛋白水合水的H键结构。我们发现该蛋白质促进了水合水的局部结构有序，而对单个H键的强度具有可忽略的影响。这些发现是生物分子的结构和功能至关重要的，并为水中蛋白质的水合提供了新的见解。
The ability of water to dissolve biomolecules is crucial for our life. It has been shown that protein has a profound effect on the behavior of water in its hydration shell, which in turn affects the structure and function of the protein. However, there is still no consensus on whether protein promotes or destroys the structural order of water in its hydration shell until today, because of the lack of proper structural descriptor incorporating hydrogen-bond (H-bond) information for water at the protein/water interface. Here we performed all-atom molecular dynamics simulations of lysozyme protein in water and analyzed the H-bond structure of protein hydration water by using a newly developed structural descriptor. We find that the protein promotes local structural ordering of the hydration water while has a negligible effect on the strength of individual H-bond. These findings are fundamental to the structure and function of biomolecules and provide new insights into the hydration of protein in water.
