TY - JOUR ID - 1100 TI - Investigating the Mechanism of Selective Transport through the Pore Complex of the Cell Nucleus Using Molecular Dynamics Simulation JO - Cellular and Molecular Research (Iranian Journal of Biology) JA - CMR LA - en SN - 2383-2738 AU - Ghesmati, Zeinab AU - mohammadinejad, sarah AD - AD - Institute for Advanced Studies in Basic Sciences Y1 - 2018 PY - 2018 VL - 31 IS - 2 SP - 258 EP - 268 KW - Nucleus pore complex KW - coarse-grained molecular dynamics simulation KW - selective transport KW - brush-like structure KW - transport receptors DO - N2 - Nuclear pore complexes (NPCs) are selectively gated pathways between nucleoplasm and cytoplasm. Whereas small molecules can diffuse freely through NPCs, large molecules can pass only when bound to transport receptors. The NPC central channel is filled with disordered proteins, rich in phenylalanine-glycine (FG) repeats, called FG-nups which are claimed to be responsible for selective function of NPCs. In this paper, the individual and collective behavior of Nsp1, as a representative of FG nups, has been studied using coarse-grained molecular dynamics simulations. In our coarse-grained model, detailed hydrophobic properties of amino acids are considered. Our simulation results show that individual FG-nups form globular structures, whereas arrays of FG-nups tethered to a planar surface, form extended and brush-like structures. Moreover, NTF2, as a transport receptor is observed to penetrate inside brush and also leads to its collapse. These observations indicate that virtual-gate model could be a suitable model for describing selective transport through NPCs. UR - https://cell.ijbio.ir/article_1100.html L1 - https://cell.ijbio.ir/article_1100_147cebc18e92ecf47036fd53b9a0212a.pdf ER -