Molecular dynamics study of water rotational relaxation in saccharide solution for the development of bioprotective agent
Molecular dynamics study of water rotational relaxation in saccharide solution for the development of bioprotective agent
复制标题
糖溶液中水旋转弛豫的分子动力学研究用于开发生物保护剂
DOI：
10.1016/j.molliq.2023.121707
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发表时间：
2023
影响因子：
6
通讯作者：
R.
中科院分区：
文献类型：
--
作者：
Hu;K. and Shirakashi;R.
由于它们与溶剂水的独特相互作用改变了主导生物分子劣化的水动力学，因此它们通常被用作生物保护剂。在这项工作中，我们提出了一些基本的法律控制水旋转弛豫时间进行分子动力学（MD）模拟糖溶液。结果表明，水在糖溶液中的旋转弛豫时间与其停留时间呈指数关系。有趣的是，溶质偶极矩越大，获得水弛豫时间的十倍延迟（十倍延迟期）的先决条件停留时间越小，这意味着弛豫时间维斯维斯停留时间的增加速率越高。我们还发现，水的停留时间表现出高斯分布的各种糖的解决方案。水在溶液内的这种随机游走进一步表明，水合层体积与总的水可进入空间的较大比率导致较长的停留时间，因此较长的弛豫时间分布。我们最后得出结论，具有大比表面积和大偶极矩的保护剂是有效的，以延缓水的旋转弛豫。
Saccharides are often used as bio-protective agent owing to their unique interactions with the solvent water to change the water dynamics which dominate biomolecule deterioration. In this work, we present some basic laws for controlling water rotational relaxation time by performing molecular dynamics (MD) simulations of saccharide solutions. It is revealed that the water rotational relaxation time in saccharide solution is exponentially proportional to its residence time. Interestingly, the larger the solute dipole moment, the smaller the prerequisite residence time to obtain a tenfold retardation of the water relaxation time (the decuple-retarding period), which means the higher the increasing rate of the relaxation time vis-à-vis the residence time. We also find that water residence time exhibits a Gaussian distribution for various sugar solutions. This random walk of water within the solution further suggests that the larger ratio of the hydration layer volume to the overall water accessible space results in a longer residence time, thus a longer relaxation time distribution. We finally conclude that the protective agent with a large specific surface area and a large dipole moment is effective to retard the water rotational relaxation.