Key Laboratory of Theoretical and Computational Photochemistry, Ministry of Education, College of Chemistry, Beijing Normal University, Beijing 100875, People's Republic of China.
Nanotechnology. 2016 Nov 18;27(46):465704. doi: 10.1088/0957-4484/27/46/465704. Epub 2016 Oct 19.
The self-assembly of phospholipid-coated gold nanorods (GNRs) was investigated by coarse-grained molecular dynamics simulations. We predict that in addition to the formation of deformed vesicles encapsulating GNRs with diverse orientations, the lipid-coated GNRs can form a semi-ring attached to an excess vesicle phase, a branch with excess vesicle phase, a ring phase, a branch phase, a stack phase, and a vortex phase. The morphologies of the lipid-GNR complexes depend on the lipid/GNR molar ratio and the interaction strength between the nanorod surface and the lipid head groups. At given lipid-nanorod interactions, removing the lipid induces a phase transition from an isolated ring or branch phase to an aggregated vortex or stack phase and vice versa. As the lipid-coated GNRs transit from an isolated phase to an aggregated phase, the structure of the lipid at the nanorod surface converts from a bilayer state to a non-bilayer state.
通过粗粒化分子动力学模拟研究了磷脂包覆金纳米棒（GNRs）的自组装。我们预测，除了形成具有不同取向的变形囊泡包裹 GNRs 之外，脂质包覆的 GNRs 还可以形成半环附接到多余的囊泡相、带有多余囊泡相的分支、环相、分支相、堆叠相和涡旋相。脂质-GNR 复合物的形态取决于脂质/GNR 的摩尔比以及纳米棒表面与脂质头基之间的相互作用强度。在给定的脂质-纳米棒相互作用下，去除脂质会引起从孤立的环或分支相到聚集的涡旋或堆叠相的相变，反之亦然。随着脂质包覆的 GNRs 从孤立相转变为聚集相，纳米棒表面的脂质结构从双层状态转变为非双层状态。
