Polanowski Piotr, Sikorski Andrzej
Department of Molecular Physics, Technical University of Łódź, 90-924, Łódź, Poland.
Department of Chemistry, University of Warsaw, Pasteura 1, 02-093, Warsaw, Poland.
J Mol Model. 2019 Mar 2;25(3):84. doi: 10.1007/s00894-019-3968-9.
Simulations of motion in a complex crowded environment were performed. We employed the dynamic lattice liquid model, which was based on the cooperative movement concept. This algorithm is capable of working at very high densities, and the motion of all objects was highly correlated. The so-called motion of a single agent, where the motion of molecules is considered as a random walk without any correlation with other moving objects, was also calculated as the state of reference. Immobilized chains embedded in a two-dimensional triangular lattice modeled the crowded environment. The dynamic behavior of movable objects was studied and the influence of the structure of the matrix of obstacles on the molecular transport was discussed. It was shown that the type of transport has an impact on the dynamics of the system. The appearance and properties of subdiffusive motion were analyzed and referred to the structure of polymer systems.
进行了复杂拥挤环境中的运动模拟。我们采用了基于协同运动概念的动态晶格液体模型。该算法能够在非常高的密度下工作，并且所有物体的运动高度相关。作为参考状态，还计算了所谓的单个主体的运动，其中分子的运动被视为随机游走，与其他移动物体没有任何关联。嵌入二维三角形晶格中的固定链模拟了拥挤环境。研究了可移动物体的动态行为，并讨论了障碍物矩阵结构对分子传输的影响。结果表明，传输类型对系统动力学有影响。分析了亚扩散运动的出现和性质，并将其与聚合物系统的结构相关联。
