论文标题
高阶系统大小校正对大分子扩散系数的有用性：一项分子动力学研究
Usefulness of Higher Order of System-Size Correction for Diffusion Coefficients of Macromolecules: A Molecular Dynamics Study
论文作者
论文摘要
Yeh和Hummer的简化估计方法经常被采用以使用分子动力学模拟获得溶质分子的扩散系数。但是，当使用小基本单元时，简化公式不一定有效。因此，我们对水溶液溶液进行了分子动力学模拟，以估计无限稀释极限的扩散系数。我们在模拟数据中证实了与简化公式的偏差，并基于未填充公式合理化了差异。
Yeh and Hummer's simplified estimation method has often been adopted to obtain diffusion coefficients for solute molecules using molecular dynamic simulation. However, the simplified formula is not necessarily valid when a small basic cell is used. Therefore, we conducted molecular dynamics simulations of aqueous protein solution to estimate the diffusion coefficient for the infinite dilution limit. We confirmed a deviation from the simplified formula in the simulation data and rationalized the discrepancy based on the unsimplified formula.
