Osmanovic Dino, Bailey Joe, Harker Anthony H, Fassati Ariberto, Hoogenboom Bart W, Ford Ian J
London Centre for Nanotechnology, Department of Physics and Astronomy, University College London, Gower Street, London WC1E 6BT, United Kingdom.
Phys Rev E Stat Nonlin Soft Matter Phys. 2012 Jun;85(6 Pt 1):061917. doi: 10.1103/PhysRevE.85.061917. Epub 2012 Jun 21.
Polymer-coated pores play a crucial role in nucleo-cytoplasmic transport and in a number of biomimetic and nanotechnological applications. Here we present Monte Carlo and Density Functional Theory approaches to identify different collective phases of end-grafted polymers in a nanopore and to study their relative stability as a function of intermolecular interactions. Over a range of system parameters that is relevant for nuclear pore complexes, we observe two distinct phases: one with the bulk of the polymers condensed at the wall of the pore, and the other with the polymers condensed along its central axis. The relative stability of these two phases depends on the interpolymer interactions. The existence the two phases suggests a mechanism in which marginal changes in these interactions, possibly induced by nuclear transport receptors, cause the pore to transform between open and closed configurations, which will influence transport through the pore.
聚合物涂层孔在核质运输以及许多仿生和纳米技术应用中起着至关重要的作用。在此,我们提出蒙特卡罗方法和密度泛函理论方法,以识别纳米孔中末端接枝聚合物的不同聚集相,并研究它们作为分子间相互作用函数的相对稳定性。在与核孔复合体相关的一系列系统参数范围内,我们观察到两个不同的相:一个相是大部分聚合物在孔壁处凝聚,另一个相是聚合物沿孔的中心轴凝聚。这两个相的相对稳定性取决于聚合物间的相互作用。这两个相的存在表明了一种机制,即这些相互作用的微小变化(可能由核运输受体诱导)会导致孔在开放和封闭构型之间转变,这将影响通过孔的运输。