摩擦系数的分解：分析水合作用对 C$_{60}$(OH)$_{\ m n}$ 的影响
Decomposition of Friction Coefficients to Analyze Hydration Effects on a C$_{60}$(OH)$_{\rm n}$
AI总结：
本研究提出一种将大分子摩擦系数分解为各位点贡献的方法，通过全原子分子动力学模拟分析水合作用，发现亲水部分摩擦系数大于疏水部分且受表面粗糙度影响，为解释蛋白质构象变化引起的扩散系数改变提供了有效手段。
摘要：
为分析水合作用对大分子扩散的影响，利用全原子模型的分子动力学模拟考察了大分子的摩擦系数。本研究引入了一种方法，将分子摩擦系数分解为对大分子上各位点的贡献。该方法被应用于环境水中的几种富勒醇。亲水部分（如 OH 基团）的摩擦系数大于疏水部分（如 C）。水合效应不仅取决于官能团的种类，还取决于表面粗糙度。该方法将有助于解释实验中观察到的伴随构象变化而出现的蛋白质扩散系数的大幅改变。
英文摘要：
To analyze hydration effects on macromolecular diffusion, the friction coefficients of macromolecules were examined using molecular dynamics simulations with an all-atom model. In the present study, a method was introduced to decompose the molecular friction coefficient into the contributions for each site on the macromolecule. The method was applied to several fullerenols in ambient water. The friction coefficients for the hydrophilic part, such as the OH group, were larger than those for the hydrophobic part, such as the C. The hydration effect did not depend only on the kind of functional group but also on surface roughness. This approach would be useful in explaining the experimentally observed large changes in diffusion coefficients of proteins that were accompanied by conformation changes.
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