Origin of the anomalous diffusion observed by MD simulation at the protein-water interface
Origin of the anomalous diffusion observed by MD simulation at the protein-water interface
复制标题
DOI：
10.1016/s0009-2614(96)01232-8
复制
发表时间：
1996-12-13
影响因子：
2.8
通讯作者：
Cannistraro, S
中科院分区：
文献类型：
--
作者：
Bizzarri, AR;Rocchi, C;Cannistraro, S
我们最近的分子动力学模拟的水质体蓝素系统已经显示出一个亚线性的趋势，在很长一段时间内，水氧的均方位移的证据。在这封信中，我们广泛地分析了所发挥的作用的空间（蛋白质表面粗糙度）和时间（水的停留时间分布）内在的系统的无序在确定所观察到的异常扩散过程。此外，发生的相关运动的沃茨，由于蛋白质-水界面的玻璃状字符，探索模式耦合理论的框架。
Our recent molecular dynamics simulations of water-plastocyanin systems have shown evidence of a sublinear trend in time, for long times, of the mean square displacements of water oxygens. In this Letter, we extensively analyze the role played by the spatial (protein surface roughness) and temporal (distribution of water residence times) disorder intrinsic to the systems investigated in determining the observed anomalous diffusion process. Moreover, the occurrence of a correlated motion of waters, due to the glassy character of the protein-water interface, is explored in the framework of mode coupling theory.