Department of Physics, Indian Institute of Technology Bombay, Powai-400076, Mumbai, India.
Soft Matter. 2021 Sep 14;17(34):7953-7962. doi: 10.1039/d1sm00628b. Epub 2021 Aug 11.
Chiral, rod-like molecules can self-assemble into cylindrical membrane tubules and helical ribbons. They have been successfully modeled using the theory of chiral nematics. Models have also predicted the role of chiral lipids in forming nanometer-sized membrane buds in the cell. However, in most theoretical studies, the membrane shapes are considered fixed (cylinder, sphere, saddle, etc.), and their optimum radii of curvatures are found variationally by minimizing the energy of the composite system consisting of membrane and chiral nematics. Numerical simulations have only recently started to consider membrane deformation and chiral orientation simultaneously. Here we examine how deformable, closed membrane vesicles and chiral nematic rods mutually influence each other's shape and orientation, respectively, using Monte Carlo (MC) simulation on a closed triangulated surface. For this, we adopt a discrete form of chiral interaction between rods, originally proposed by Van der Meer et al., for off-lattice simulations. In our simulation, both conical and short cylindrical tubules emerge, depending on the membrane stiffness and the intrinsic chirality of the molecules. We show that the Helfrich-Prost term, which couples nematic tilt with local membrane curvature in continuum models, can account for most of the observations in the simulation. At higher chirality, our theory also predicts a chiral tweed phase on cones, with varying bandwidths.
手性棒状分子可以自组装成圆柱状膜管和螺旋带。它们已经成功地使用手性向列理论进行了建模。这些模型还预测了手性脂质在细胞中形成纳米级膜泡中的作用。然而,在大多数理论研究中,膜的形状被认为是固定的(圆柱、球、鞍形等),它们的最佳曲率半径通过最小化由膜和手性向列组成的复合系统的能量来变化。数值模拟最近才开始同时考虑膜变形和手性取向。在这里,我们使用封闭三角表面上的蒙特卡罗(MC)模拟来研究可变形的封闭膜泡和手性向列棒如何分别相互影响对方的形状和取向。为此,我们采用了 Van der Meer 等人最初提出的用于非格点模拟的棒状分子之间的离散手性相互作用形式。在我们的模拟中,根据膜的刚度和分子的固有手性,会出现锥形和短圆柱管。我们表明,连续体模型中手性倾斜与局部膜曲率的 Helfrich-Prost 项可以解释模拟中的大多数观察结果。在更高的手性下,我们的理论还预测了锥形上具有变化带宽的手性格子相。