Nowicki Waldemar
Faculty of Chemistry, Adam Mickiewicz University in Poznań, ul. Uniwersytetu Poznańskiego 8, 61-614, Poznań, Poland.
J Mol Model. 2019 Aug 24;25(9):269. doi: 10.1007/s00894-019-4155-8.
Evolution of a polyion and an electrically uncharged macromolecule in confined environment, represented by a tight nanopore, induced by external electric field, is investigated. The motion of the uncharged macromolecule is forced by the polyion. In suitably selected conditions, the collision between macromolecules, compression of the uncharged macromolecule, and finally the swap of positions of macromolecules in the nanochannel are observed by means of the nonequilibrium Monte Carlo method on the lattice. The exemplary trajectories of macromolecules, their geometry, and energetics are analyzed. The dependence of the time of swapping on the number of macromolecule beads is described by scaling laws. Graphical abstract .
研究了在由紧密纳米孔表示的受限环境中，由外部电场诱导的聚离子和电中性大分子的演化。中性大分子的运动是由聚离子推动的。在适当选择的条件下，通过晶格上的非平衡蒙特卡罗方法观察到纳米通道中大分子之间的碰撞、中性大分子的压缩以及最终大分子位置的交换。分析了大分子的典型轨迹、它们的几何形状和能量学。交换时间对大分子珠子数量的依赖性通过标度定律来描述。图形摘要。
