论文标题
水溶液中蛋白质回旋的瞬时扩散率与半径之间的普遍关系
Universal relation between instantaneous diffusivity and radius of gyration of proteins in aqueous solution
论文作者
论文摘要
蛋白质构象波动是高度复杂的，并且表现出长期相关性。在这里，小蛋白的分子动力学模拟表明，这些构型波动直接影响蛋白质的瞬时扩散率$ d_i $。我们发现，蛋白质的Gyration $ r_g $的半径表现出$ 1/f $波动，与$ d_i $的波动同步。我们的分析证明了本地Stokes-Einstein类型关系的有效性$ d_i \ propto1/（r_g + r_0）$，其中$ r_0 \ sim0.3 $ nm被认为是蛋白质周围的水合层。从对具有强构象波动的不同蛋白质类型的分析中，Stokes-Einstein类型关系的有效性似乎是一般特性。
Protein conformational fluctuations are highly complex and exhibit long-term correlations. Here, molecular dynamics simulations of small proteins demonstrate that these conformational fluctuations directly affect the protein's instantaneous diffusivity $D_I$. We find that the radius of gyration $R_g$ of the proteins exhibits $1/f$ fluctuations, that are synchronous with the fluctuations of $D_I$. Our analysis demonstrates the validity of the local Stokes-Einstein type relation $D_I\propto1/(R_g + R_0)$, where $R_0\sim0.3$ nm is assumed to be a hydration layer around the protein. From the analysis of different protein types with both strong and weak conformational fluctuations the validity of the Stokes-Einstein type relation appears to be a general property.
